diff --git a/cpmdparser/metainfo/__init__.py b/cpmdparser/metainfo/__init__.py
new file mode 100644
index 0000000000000000000000000000000000000000..2cc188cf55522b4b4bb73d52209bc905fde7a208
--- /dev/null
+++ b/cpmdparser/metainfo/__init__.py
@@ -0,0 +1,15 @@
+import sys
+from nomad.metainfo import Environment
+from nomad.metainfo.legacy import LegacyMetainfoEnvironment
+import cpmdparser.metainfo.cpmd
+import cpmdparser.metainfo.cpmd_general
+import nomad.datamodel.metainfo.common
+import nomad.datamodel.metainfo.public
+import nomad.datamodel.metainfo.general
+
+m_env = LegacyMetainfoEnvironment()
+m_env.m_add_sub_section(Environment.packages, sys.modules['cpmdparser.metainfo.cpmd'].m_package) # type: ignore
+m_env.m_add_sub_section(Environment.packages, sys.modules['cpmdparser.metainfo.cpmd_general'].m_package) # type: ignore
+m_env.m_add_sub_section(Environment.packages, sys.modules['nomad.datamodel.metainfo.common'].m_package) # type: ignore
+m_env.m_add_sub_section(Environment.packages, sys.modules['nomad.datamodel.metainfo.public'].m_package) # type: ignore
+m_env.m_add_sub_section(Environment.packages, sys.modules['nomad.datamodel.metainfo.general'].m_package) # type: ignore
diff --git a/cpmdparser/metainfo/cpmd.py b/cpmdparser/metainfo/cpmd.py
new file mode 100644
index 0000000000000000000000000000000000000000..e6b6df821185cfdfc998bf4fcfb2edb152f6e2a0
--- /dev/null
+++ b/cpmdparser/metainfo/cpmd.py
@@ -0,0 +1,10917 @@
+import numpy as np # pylint: disable=unused-import
+import typing # pylint: disable=unused-import
+from nomad.metainfo import ( # pylint: disable=unused-import
+ MSection, MCategory, Category, Package, Quantity, Section, SubSection, SectionProxy,
+ Reference
+)
+from nomad.metainfo.legacy import LegacyDefinition
+
+from nomad.datamodel.metainfo import public
+
+m_package = Package(
+ name='cpmd_nomadmetainfo_json',
+ description='None',
+ a_legacy=LegacyDefinition(name='cpmd.nomadmetainfo.json'))
+
+
+class x_cpmd_section_input_ATOMS_ATOMIC_CHARGES(MSection):
+ '''
+ Changes the default charge (0) of the atoms for the initial guess to the values read
+ from the next line. One value per atomic species has to be given.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_ATOMS.ATOMIC_CHARGES'))
+
+ x_cpmd_input_ATOMS_ATOMIC_CHARGES_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword ATOMIC_CHARGES.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_ATOMS.ATOMIC_CHARGES_options'))
+
+ x_cpmd_input_ATOMS_ATOMIC_CHARGES_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword ATOMIC_CHARGES.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_ATOMS.ATOMIC_CHARGES_parameters'))
+
+
+class x_cpmd_section_input_ATOMS_CHANGE_BONDS(MSection):
+ '''
+ The buildup of the empirical Hessian can be affected. You can either add or delete
+ bonds. The number of changed bonds is read from the next line. This line is followed
+ by the description of the bonds. The format is {\\sl \\{ ATOM1 \\ \\ ATOM2 \\ \\ FLAG\\} }.
+ \\hfill {\\sl ATOM1} and {\\sl ATOM2} are the numbers of the atoms involved in the bond.
+ A {\\sl FLAG} of $-1$ causes a bond to be deleted and a {\\sl FLAG} of $1$ a bond to be
+ added. \\hfill Example: {\\tt \\begin{tabular}{ccc} \\multicolumn{3}{l}{\\bf CHANGE BONDS}
+ 2 & & 1 & 2 & +1 6 & 8 & -1 \\end{tabular} }
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_ATOMS.CHANGE_BONDS'))
+
+ x_cpmd_input_ATOMS_CHANGE_BONDS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword CHANGE_BONDS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_ATOMS.CHANGE_BONDS_options'))
+
+ x_cpmd_input_ATOMS_CHANGE_BONDS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword CHANGE_BONDS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_ATOMS.CHANGE_BONDS_parameters'))
+
+
+class x_cpmd_section_input_ATOMS_CONFINEMENT_POTENTIAL(MSection):
+ '''
+ The use of this label activates a spherical gaussian confinement potential in the
+ calculation of the form factor of pseudopotentials. In the next line(s) two parameters
+ for each atomic species must be supplied: the amplitude $\\alpha$ and the cut off
+ radius $r_c$. The gaussian spherical amplitude is computed as $A=\\pi ^{3/2}r_c^3\\cdot
+ \\alpha$ and the gaussian confinement potential reads \\begin{equation*} V({\\bf G}) =
+ \\sum_{\\bf G} A \\cdot |{\\bf G}|\\cdot e^{-G^2r_c^2/4} \\label{pconf} \\end{equation*}
+ being {\\bf G} the G-vectors, although in practice the loop runs only on the G-shells
+ $G=|{\\bf G}|$.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_ATOMS.CONFINEMENT_POTENTIAL'))
+
+ x_cpmd_input_ATOMS_CONFINEMENT_POTENTIAL_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword CONFINEMENT_POTENTIAL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_ATOMS.CONFINEMENT_POTENTIAL_options'))
+
+ x_cpmd_input_ATOMS_CONFINEMENT_POTENTIAL_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword CONFINEMENT_POTENTIAL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_ATOMS.CONFINEMENT_POTENTIAL_parameters'))
+
+
+class x_cpmd_section_input_ATOMS_DUMMY_ATOMS(MSection):
+ '''
+ The definition of dummy atoms follows this keyword. Three different kinds of dummy
+ atoms are implemented. Type 1 is fixed in space, type 2 lies at the arithmetic mean,
+ type 3 at the center of mass of the coordinates of real atoms. % For types 2, 3 and 4
+ you can also have a % negative weight (NOTE: works only for restraints). The
+ first line contains the total number of dummy atoms. The following lines start with
+ the type label {\\bf TYPE1, TYPE2, TYPE3, TYPE4}. For type 1 dummy atoms the label is
+ followed by the Cartesian coordinates. For type 2 and type 3 dummy atoms the first
+ number specifies the total number of atoms involved in the definition of the dummy
+ atom. Then the number of these atoms has to be specified on the same line. A negative
+ number of atoms stands for all atoms. For type 4, the dummy atom is defined as a
+ weigthed average of coordinates of real atoms with user-supplied weights. This feature
+ is useful e.~g. in constrained dynamics, because allows to modify positions and
+ weights of dummy atoms according to some relevant quantity such as forces on selected
+ atoms. % A negative atom index means that a negative weight is assigned % to this atom
+ (works only with restraints) Example: {\\tt \\begin{tabular}{llll}
+ \\multicolumn{4}{l}{\\bf DUMMY ATOMS } 3 & & & {\\bf TYPE1} &
+ 0.0 & 0.0 & 0.0 {\\bf TYPE2} & 2 & 1 & 4 {\\bf TYPE3} & -1
+ \\end{tabular} } Note: Indices of dummy atoms always start with total-number-of-atoms
+ plus 1. In the case of a Gromos-QM/MM interface simulations with dummy hydrogen atoms
+ for capping, it is total-number-of-atoms plus number-of-dummy-hydrogens plus 1
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_ATOMS.DUMMY_ATOMS'))
+
+ x_cpmd_input_ATOMS_DUMMY_ATOMS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword DUMMY_ATOMS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_ATOMS.DUMMY_ATOMS_options'))
+
+ x_cpmd_input_ATOMS_DUMMY_ATOMS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword DUMMY_ATOMS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_ATOMS.DUMMY_ATOMS_parameters'))
+
+
+class x_cpmd_section_input_ATOMS_GENERATE_COORDINATES(MSection):
+ '''
+ The number of generator atoms for each species are read from the next line. These
+ atoms are used together with the point group information to generate all other atomic
+ positions. The input still has to have entries for all atoms but their coordinates are
+ overwritten. Also the total number of atoms per species has to be correct.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_ATOMS.GENERATE_COORDINATES'))
+
+ x_cpmd_input_ATOMS_GENERATE_COORDINATES_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword GENERATE_COORDINATES.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_ATOMS.GENERATE_COORDINATES_options'))
+
+ x_cpmd_input_ATOMS_GENERATE_COORDINATES_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword GENERATE_COORDINATES.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_ATOMS.GENERATE_COORDINATES_parameters'))
+
+
+class x_cpmd_section_input_ATOMS_ISOTOPE(MSection):
+ '''
+ Changes the default masses of the atoms.
+
+ This keyword has to be followed by {\\sl NSP} lines (number of atom types). In each
+ line the new mass (in a.m.u.) of the respective species has to be specified (in order
+ of their definition).
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_ATOMS.ISOTOPE'))
+
+ x_cpmd_input_ATOMS_ISOTOPE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword ISOTOPE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_ATOMS.ISOTOPE_options'))
+
+ x_cpmd_input_ATOMS_ISOTOPE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword ISOTOPE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_ATOMS.ISOTOPE_parameters'))
+
+
+class x_cpmd_section_input_ATOMS_MOVIE_TYPE(MSection):
+ '''
+ Assign special movie atom types to the species. The types are read from the next line.
+ Values from 0 to 5 were allowed in the original MOVIE format.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_ATOMS.MOVIE_TYPE'))
+
+ x_cpmd_input_ATOMS_MOVIE_TYPE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword MOVIE_TYPE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_ATOMS.MOVIE_TYPE_options'))
+
+ x_cpmd_input_ATOMS_MOVIE_TYPE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword MOVIE_TYPE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_ATOMS.MOVIE_TYPE_parameters'))
+
+
+class x_cpmd_section_input_ATOMS(MSection):
+ '''
+ Atoms and pseudopotentials and related parameters (\\textbf{required}).
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_ATOMS'))
+
+ x_cpmd_input_ATOMS_default_keyword = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters that are present in the section ATOMS even without a keyword.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_ATOMS_default_keyword'))
+
+ x_cpmd_section_input_ATOMS_ATOMIC_CHARGES = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_ATOMS_ATOMIC_CHARGES'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_ATOMS.ATOMIC_CHARGES'))
+
+ x_cpmd_section_input_ATOMS_CHANGE_BONDS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_ATOMS_CHANGE_BONDS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_ATOMS.CHANGE_BONDS'))
+
+ x_cpmd_section_input_ATOMS_CONFINEMENT_POTENTIAL = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_ATOMS_CONFINEMENT_POTENTIAL'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_ATOMS.CONFINEMENT_POTENTIAL'))
+
+ x_cpmd_section_input_ATOMS_DUMMY_ATOMS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_ATOMS_DUMMY_ATOMS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_ATOMS.DUMMY_ATOMS'))
+
+ x_cpmd_section_input_ATOMS_GENERATE_COORDINATES = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_ATOMS_GENERATE_COORDINATES'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_ATOMS.GENERATE_COORDINATES'))
+
+ x_cpmd_section_input_ATOMS_ISOTOPE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_ATOMS_ISOTOPE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_ATOMS.ISOTOPE'))
+
+ x_cpmd_section_input_ATOMS_MOVIE_TYPE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_ATOMS_MOVIE_TYPE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_ATOMS.MOVIE_TYPE'))
+
+
+class x_cpmd_section_input_BASIS(MSection):
+ '''
+ Atomic basis sets for properties or initial guess
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_BASIS'))
+
+ x_cpmd_input_BASIS_default_keyword = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters that are present in the section BASIS even without a keyword.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_BASIS_default_keyword'))
+
+
+class x_cpmd_section_input_CLASSIC_FREEZE_QUANTUM(MSection):
+ '''
+ Freeze the quantum atoms and performs a classical MD on the others (in QMMM mode only
+ !).
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CLASSIC.FREEZE_QUANTUM'))
+
+ x_cpmd_input_CLASSIC_FREEZE_QUANTUM_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword FREEZE_QUANTUM.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CLASSIC.FREEZE_QUANTUM_options'))
+
+ x_cpmd_input_CLASSIC_FREEZE_QUANTUM_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword FREEZE_QUANTUM.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CLASSIC.FREEZE_QUANTUM_parameters'))
+
+
+class x_cpmd_section_input_CLASSIC_FULL_TRAJECTORY(MSection):
+ '''
+ Not documented
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CLASSIC.FULL_TRAJECTORY'))
+
+ x_cpmd_input_CLASSIC_FULL_TRAJECTORY_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword FULL_TRAJECTORY.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CLASSIC.FULL_TRAJECTORY_options'))
+
+ x_cpmd_input_CLASSIC_FULL_TRAJECTORY_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword FULL_TRAJECTORY.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CLASSIC.FULL_TRAJECTORY_parameters'))
+
+
+class x_cpmd_section_input_CLASSIC_PRINT_COORDINATES(MSection):
+ '''
+ Not documented
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CLASSIC.PRINT_COORDINATES'))
+
+ x_cpmd_input_CLASSIC_PRINT_COORDINATES_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword PRINT_COORDINATES.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CLASSIC.PRINT_COORDINATES_options'))
+
+ x_cpmd_input_CLASSIC_PRINT_COORDINATES_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword PRINT_COORDINATES.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CLASSIC.PRINT_COORDINATES_parameters'))
+
+
+class x_cpmd_section_input_CLASSIC_PRINT_FF(MSection):
+ '''
+ Not documented
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CLASSIC.PRINT_FF'))
+
+ x_cpmd_input_CLASSIC_PRINT_FF_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword PRINT_FF.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CLASSIC.PRINT_FF_options'))
+
+ x_cpmd_input_CLASSIC_PRINT_FF_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword PRINT_FF.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CLASSIC.PRINT_FF_parameters'))
+
+
+class x_cpmd_section_input_CLASSIC(MSection):
+ '''
+ Simple classical code interface
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CLASSIC'))
+
+ x_cpmd_input_CLASSIC_default_keyword = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters that are present in the section CLASSIC even without a keyword.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CLASSIC_default_keyword'))
+
+ x_cpmd_section_input_CLASSIC_FREEZE_QUANTUM = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CLASSIC_FREEZE_QUANTUM'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CLASSIC.FREEZE_QUANTUM'))
+
+ x_cpmd_section_input_CLASSIC_FULL_TRAJECTORY = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CLASSIC_FULL_TRAJECTORY'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CLASSIC.FULL_TRAJECTORY'))
+
+ x_cpmd_section_input_CLASSIC_PRINT_COORDINATES = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CLASSIC_PRINT_COORDINATES'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CLASSIC.PRINT_COORDINATES'))
+
+ x_cpmd_section_input_CLASSIC_PRINT_FF = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CLASSIC_PRINT_FF'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CLASSIC.PRINT_FF'))
+
+
+class x_cpmd_section_input_CPMD_ALEXANDER_MIXING(MSection):
+ '''
+ Mixing used during optimization of geometry or molecular dynamics. Parameter read in
+ the next line.
+
+ \\textbf{Default} value is \\defaultvalue{0.9}
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.ALEXANDER_MIXING'))
+
+ x_cpmd_input_CPMD_ALEXANDER_MIXING_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword ALEXANDER_MIXING.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.ALEXANDER_MIXING_options'))
+
+ x_cpmd_input_CPMD_ALEXANDER_MIXING_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword ALEXANDER_MIXING.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.ALEXANDER_MIXING_parameters'))
+
+
+class x_cpmd_section_input_CPMD_ALLTOALL(MSection):
+ '''
+ Perform the matrix transpose (AllToAll communication) in the 3D FFT using
+ single/double precision numbers. Default is to use double precision numbers.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.ALLTOALL'))
+
+ x_cpmd_input_CPMD_ALLTOALL_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword ALLTOALL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.ALLTOALL_options'))
+
+ x_cpmd_input_CPMD_ALLTOALL_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword ALLTOALL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.ALLTOALL_parameters'))
+
+
+class x_cpmd_section_input_CPMD_ANDERSON_MIXING(MSection):
+ '''
+ Anderson mixing for the electronic density during self-consistent iterations. In the
+ next line the parameter (between 0 and 1) for the Anderson mixing is read.
+
+ \\textbf{Default} is \\defaultvalue{0.2}.
+
+ With the additional option $N=n$ a mixing parameter can be specified for different
+ threshold densities. $n$ different thresholds can be set. The program reads $n$ lines,
+ each with a threshold density and an Anderson mixing parameter.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.ANDERSON_MIXING'))
+
+ x_cpmd_input_CPMD_ANDERSON_MIXING_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword ANDERSON_MIXING.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.ANDERSON_MIXING_options'))
+
+ x_cpmd_input_CPMD_ANDERSON_MIXING_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword ANDERSON_MIXING.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.ANDERSON_MIXING_parameters'))
+
+
+class x_cpmd_section_input_CPMD_ANNEALING(MSection):
+ '''
+ Scale the ionic, electronic, or cell velocities every time step. The scaling factor is
+ read from the next line.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.ANNEALING'))
+
+ x_cpmd_input_CPMD_ANNEALING_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword ANNEALING.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.ANNEALING_options'))
+
+ x_cpmd_input_CPMD_ANNEALING_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword ANNEALING.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.ANNEALING_parameters'))
+
+
+class x_cpmd_section_input_CPMD_BENCHMARK(MSection):
+ '''
+ This keyword is used to control some special features related to benchmarks. If you
+ want to know more, have a look in the source code.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.BENCHMARK'))
+
+ x_cpmd_input_CPMD_BENCHMARK_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword BENCHMARK.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.BENCHMARK_options'))
+
+ x_cpmd_input_CPMD_BENCHMARK_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword BENCHMARK.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.BENCHMARK_parameters'))
+
+
+class x_cpmd_section_input_CPMD_BERENDSEN(MSection):
+ '''
+ Use a simple Berendsen-type thermostat\\cite{Berendsen84} to control the respective
+ temperature of ions, electrons, or cell. The target temperature and time constant
+ $\\tau$ (in a.u.) are read from the next line. These thermostats are a gentler
+ alternative to the \\refkeyword{TEMPCONTROL} mechanism to thermalize a system. For
+ production runs, please use the corresponding \\refkeyword{NOSE} or
+ \\refkeyword{LANGEVIN} thermostats, as the Berendsen scheme does not represent any
+ defined statistical mechanical ensemble.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.BERENDSEN'))
+
+ x_cpmd_input_CPMD_BERENDSEN_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword BERENDSEN.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.BERENDSEN_options'))
+
+ x_cpmd_input_CPMD_BERENDSEN_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword BERENDSEN.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.BERENDSEN_parameters'))
+
+
+class x_cpmd_section_input_CPMD_BFGS(MSection):
+ '''
+ Use a quasi-Newton method for optimization of the ionic positions. The approximated
+ Hessian is updated using the Broyden-Fletcher-Goldfarb-Shano
+ procedure~\\cite{Fletcher80}.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.BFGS'))
+
+ x_cpmd_input_CPMD_BFGS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword BFGS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.BFGS_options'))
+
+ x_cpmd_input_CPMD_BFGS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword BFGS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.BFGS_parameters'))
+
+
+class x_cpmd_section_input_CPMD_BLOCKSIZE_STATES(MSection):
+ '''
+ Parameter read in from next line. {\\sl NSTBLK} Defines the minimal number of states
+ used per processor in the distributed linear algebra calculations. {\\bf Default} is to
+ equally distribute states over all processors.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.BLOCKSIZE_STATES'))
+
+ x_cpmd_input_CPMD_BLOCKSIZE_STATES_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword BLOCKSIZE_STATES.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.BLOCKSIZE_STATES_options'))
+
+ x_cpmd_input_CPMD_BLOCKSIZE_STATES_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword BLOCKSIZE_STATES.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.BLOCKSIZE_STATES_parameters'))
+
+
+class x_cpmd_section_input_CPMD_BOGOLIUBOV_CORRECTION(MSection):
+ '''
+ Computes the Bogoliubov correction for the energy of the Trotter approximation or not.
+
+ {\\bf Default} is {\\bf no Bogoliubov correction}.
+
+ The keyword has to appear after \\refkeyword{FREE ENERGY FUNCTIONAL}.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.BOGOLIUBOV_CORRECTION'))
+
+ x_cpmd_input_CPMD_BOGOLIUBOV_CORRECTION_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword BOGOLIUBOV_CORRECTION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.BOGOLIUBOV_CORRECTION_options'))
+
+ x_cpmd_input_CPMD_BOGOLIUBOV_CORRECTION_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword BOGOLIUBOV_CORRECTION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.BOGOLIUBOV_CORRECTION_parameters'))
+
+
+class x_cpmd_section_input_CPMD_BOX_WALLS(MSection):
+ '''
+ The thickness parameter for soft, reflecting QM-box walls is read from the next line.
+ This keyword allows to reverse the momentum of the particles (${\\bf p}_I \\rightarrow
+ -{\\bf p}_I$) when they reach the walls of the simulation supercell in the case in
+ which no periodic boundary conditions are applied. Specifically, in the unidimensional
+ surface-like case, molecules departing from the surface are reflected back along the
+ direction orthogonal to the surface, whereas in the bidimensional polymer-like case,
+ they are reflected back in the two dimensons orthogonal to the "polymer" axis.
+ Warning: This procedure, although keeping your particles inside the cell, affect the
+ momentum conservation. This feature is {\\bf disabled by default}
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.BOX_WALLS'))
+
+ x_cpmd_input_CPMD_BOX_WALLS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword BOX_WALLS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.BOX_WALLS_options'))
+
+ x_cpmd_input_CPMD_BOX_WALLS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword BOX_WALLS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.BOX_WALLS_parameters'))
+
+
+class x_cpmd_section_input_CPMD_BROYDEN_MIXING(MSection):
+ '''
+ Parameters read in from next line. {\\sl BROYMIX, ECUTBROY, W02BROY, NFRBROY, IBRESET,
+ KERMIX} These mean: \\hfill\\smallskip {\\sl BROYMIX}: \\hfill\\begin{minipage}[t]{10cm}
+ Initial mixing, e.g. $0.1$; \\textbf{default} value is \\defaultvalue{0.5}
+ \\end{minipage} {\\sl ECUTBROY:} \\hfill\\begin{minipage}[t]{10cm} Cutoff for Broyden
+ mixing. \\defaultvalue{DUAL*ECUT} is the best choice and the \\textbf{default}
+ \\end{minipage} {\\sl W02BROY:} \\hfill\\begin{minipage}[t]{10cm} $w_0^2$ parameter of
+ Johnson~\\cite{Johnson88}. \\textbf{Default} \\defaultvalue{0.01} \\end{minipage} {\\sl
+ NFRBROY:} \\hfill\\begin{minipage}[t]{10cm} Number of Anderson mixing steps done before
+ Broyden mixing. \\textbf{Default} is \\defaultvalue{0} \\end{minipage} {\\sl IBRESET:}
+ \\hfill\\begin{minipage}[t]{10cm} Number of Broyden vectors. $5$ is usually a good value
+ and the default. \\end{minipage} {\\sl KERMIX:} \\hfill\\begin{minipage}[t]{10cm} Kerker
+ mixing according to the original deinition of Ref.~\\cite{Kerker}. By default the
+ mixing parameter is set to 0. \\end{minipage} You can also specify some parameters
+ with the following syntax: \\textbf{[BROYMIX=}\\textsl{BROYMIX}\\textbf{]}
+ \\textbf{[ECUTBROY=}\\textsl{ECUTBROY}\\textbf{]}
+ \\textbf{[W02BROY=}\\textsl{W02BROY}\\textbf{]}
+ \\textbf{[NFRBROY=}\\textsl{NFRBROY}\\textbf{]}
+ \\textbf{[IBRESET=}\\textsl{IBRESET}\\textbf{]}
+ \\textbf{[KERMIX=}\\textsl{KERMIX}\\textbf{]} Finally, you can use the keyword {\\bf
+ DEFAULT} to use the default values.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.BROYDEN_MIXING'))
+
+ x_cpmd_input_CPMD_BROYDEN_MIXING_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword BROYDEN_MIXING.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.BROYDEN_MIXING_options'))
+
+ x_cpmd_input_CPMD_BROYDEN_MIXING_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword BROYDEN_MIXING.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.BROYDEN_MIXING_parameters'))
+
+
+class x_cpmd_section_input_CPMD_CAYLEY(MSection):
+ '''
+ Used to propagate the Kohn-Sham orbitals in \\refkeyword{MOLECULAR DYNAMICS} EH and
+ \\refkeyword{PROPAGATION SPECTRA}. At present is the only propagation scheme availabe.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.CAYLEY'))
+
+ x_cpmd_input_CPMD_CAYLEY_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword CAYLEY.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.CAYLEY_options'))
+
+ x_cpmd_input_CPMD_CAYLEY_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword CAYLEY.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.CAYLEY_parameters'))
+
+
+class x_cpmd_section_input_CPMD_CDFT(MSection):
+ '''
+ The main switch for constrained DFT. Parameters $N_\\text{c}$, $V_\\text{init}$, and
+ MAXSTEP are read from the next line. {\\bf NEWTON}, {\\bf DEKKER} (\\defaultvalue{off})
+ are switches to enable either the Newton or the Dekker optimisation scheme for the
+ constraint. If neither of those are set a simple gradient scheme is used. {\\bf SPIN}
+ (\\defaultvalue{off}) if activated the constraint will act on the spin density instead
+ of the charge density. This may help against excessive spin contamination. {\\bf ALL}
+ (\\defaultvalue{off}) activates dual spin and charge constraint, all inputs for
+ $N_\\text{c}$ and $V_\\text{init}$ have to be given twice (first for charge then for
+ spin) {\\bf PCGFI} (\\defaultvalue{off}) instructs CPMD to do PCG for the first V
+ optimisation cycle regardles of the choice of optimiser. {\\bf RESWF}
+ (\\defaultvalue{off}) if activated this switch re-initialises the wavefunction after
+ each $V$ optimisation step. This is useful if the wavefunction convergence between the
+ optimisation steps is slow. Usage in conjunction with \\refkeyword{INITIALIZE
+ WAVEFUNCTION} RANDOM may help. {\\bf NOCCOR} (\\defaultvalue{off}) if activated this
+ switch turns off cutoff correction for the forces. {\\bf HDA} (\\defaultvalue{off}) if
+ activated this switch turns on the calculation of the transition matrix element
+ between the constrained states given by $N_\\text{c}$ and $\\hat{N}_\\text{c}$ which is
+ then read from the second line. For this keyword to take effect the
+ \\refkeyword{OPTIMIZE WAVEFUNCTION} option has to be activated. Sub-options of {\\bf
+ HDA} {\\bf AUTO} (\\defaultvalue{off}) if activated this switch lets CPMD choose the
+ constraint values for the transition matrix calculation. $N_\\text{c}$ is chosen from
+ the initial charge distribution and $\\hat{N}_\\text{c}=-N_\\text{c}$. It might be a good
+ idea to use \\refkeyword{INITIALIZE WAVEFUNCTION} ATOMS and \\refkeyword{ATOMIC CHARGES}
+ (\\&ATOM section) so that CPMD initialises the wavefunction with the desired pseudo
+ wavefunction. {\\bf PHIOUT} (\\defaultvalue{off}) if activated this switch tells CPMD to
+ write out the overlap matrices $\\Phi_\\text{AA},\\Phi_\\text{BB},\\Phi_\\text{AB},$ and
+ $\\Phi_\\text{BA}$ to the file PHI\\_MAT. {\\bf PROJECT} (\\defaultvalue{off}) if activated
+ this switch lets CPMD read in two reference states from RESTART.REF1 and RESTART.REF2
+ after the actual HDA calculation in order to project the two constrained states on
+ them and thus calculate the diabatic transition matrix element in an orthogonalised
+ ``dressed'' basis. If CDFT is activated the program writes the current $V$ value to
+ CDFT\\_RESTART everytime the RESTART file is written.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.CDFT'))
+
+ x_cpmd_input_CPMD_CDFT_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword CDFT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.CDFT_options'))
+
+ x_cpmd_input_CPMD_CDFT_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword CDFT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.CDFT_parameters'))
+
+
+class x_cpmd_section_input_CPMD_CENTER_MOLECULE(MSection):
+ '''
+ The center of mass is moved/not moved to the center of the computational box in a
+ calculation with the cluster option. This is only done when the coordinates are read
+ from the input file.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.CENTER_MOLECULE'))
+
+ x_cpmd_input_CPMD_CENTER_MOLECULE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword CENTER_MOLECULE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.CENTER_MOLECULE_options'))
+
+ x_cpmd_input_CPMD_CENTER_MOLECULE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword CENTER_MOLECULE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.CENTER_MOLECULE_parameters'))
+
+
+class x_cpmd_section_input_CPMD_CHECK_MEMORY(MSection):
+ '''
+ Check sanity of all dynamically allocated arrays whenever a change in the allocation
+ is done. By default memory is checked only at break points.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.CHECK_MEMORY'))
+
+ x_cpmd_input_CPMD_CHECK_MEMORY_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword CHECK_MEMORY.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.CHECK_MEMORY_options'))
+
+ x_cpmd_input_CPMD_CHECK_MEMORY_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword CHECK_MEMORY.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.CHECK_MEMORY_parameters'))
+
+
+class x_cpmd_section_input_CPMD_CLASSTRESS(MSection):
+ '''
+ Not documented.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.CLASSTRESS'))
+
+ x_cpmd_input_CPMD_CLASSTRESS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword CLASSTRESS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.CLASSTRESS_options'))
+
+ x_cpmd_input_CPMD_CLASSTRESS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword CLASSTRESS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.CLASSTRESS_parameters'))
+
+
+class x_cpmd_section_input_CPMD_CMASS(MSection):
+ '''
+ The fictitious mass of the cell in atomic units is read from the next line.
+ \\textbf{Default} value is \\defaultvalue{200}
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.CMASS'))
+
+ x_cpmd_input_CPMD_CMASS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword CMASS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.CMASS_options'))
+
+ x_cpmd_input_CPMD_CMASS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword CMASS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.CMASS_parameters'))
+
+
+class x_cpmd_section_input_CPMD_COMBINE_SYSTEMS(MSection):
+ '''
+ Read in two wavefunctions from RESTART.R1 and RESTART.R2 and combine them into
+ RESTART.1 which can then be used in an FODFT calculations. The option NONORTH disables
+ orthogonalisation of the combined WF's. Parameters NTOT1, NTOT2, NSUP1, NSUP2 are read
+ from the next line. NTOT1/NTOT2 total number of electrons in state 1/2 (mandatory).
+ NSUP1/NSUP2 number of alpha electrons in state 1/2 (only LSD). If the option REFLECT
+ is given a fifth parameter (CM\\_DIR) is read and the WF given in RESTART.R2 will be
+ either mirrored through the centre of the box (CM\\_DIR=0), mirrored through the
+ central yz-plane of the box (CM\\_DIR=1) or if CM\\_DIR=4 mirrored through the central
+ yz-plane and translated in x direction by CM\\_DR (sixth parameter to be read). If the
+ option SAB is set, write out the overlap matrix element between orbitals K and L.
+ Parameters K and L are read from the next line. After combining the wavefunctions CPMD
+ will exit. For this option to work the RESTART option and \\refkeyword{OPTIMIZE
+ WAVEFUNCTION} have to be activated.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.COMBINE_SYSTEMS'))
+
+ x_cpmd_input_CPMD_COMBINE_SYSTEMS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword COMBINE_SYSTEMS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.COMBINE_SYSTEMS_options'))
+
+ x_cpmd_input_CPMD_COMBINE_SYSTEMS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword COMBINE_SYSTEMS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.COMBINE_SYSTEMS_parameters'))
+
+
+class x_cpmd_section_input_CPMD_COMPRESS(MSection):
+ '''
+ Write the wavefunctions with nn bytes precision to the restart file. Possible choices
+ are \\texttt{WRITE32}, \\texttt{WRITE16}, \\texttt{WRITE8} and \\texttt{WRITEAO}.
+ \\texttt{WRITE32} corresponds to the compress option in older versions.
+ \\texttt{WRITEAO} stores the wavefunction as a projection on atomic basis sets. The
+ atomic basis set can be specified in the section \\&BASIS \\ldots \\&END. If this input
+ section is missing a default basis from Slater type orbitals is constructed. See
+ section~\\ref{input:basis} for more details.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.COMPRESS'))
+
+ x_cpmd_input_CPMD_COMPRESS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword COMPRESS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.COMPRESS_options'))
+
+ x_cpmd_input_CPMD_COMPRESS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword COMPRESS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.COMPRESS_parameters'))
+
+
+class x_cpmd_section_input_CPMD_CONJUGATE_GRADIENTS(MSection):
+ '''
+ For the electrons, the keyword is equivalent to \\refkeyword{PCG}. The
+ \\texttt{NOPRECONDITIONING} parameter only applies for electrons. For the ions the
+ conjugate gradients scheme is used to relax the atomic positions.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.CONJUGATE_GRADIENTS'))
+
+ x_cpmd_input_CPMD_CONJUGATE_GRADIENTS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword CONJUGATE_GRADIENTS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.CONJUGATE_GRADIENTS_options'))
+
+ x_cpmd_input_CPMD_CONJUGATE_GRADIENTS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword CONJUGATE_GRADIENTS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.CONJUGATE_GRADIENTS_parameters'))
+
+
+class x_cpmd_section_input_CPMD_CONVERGENCE(MSection):
+ '''
+ The adaptive convergence criteria for the wavefunction during a geometry optimization
+ are specified. For more informations, see~\\cite{LSCAL}. The ratio {\\sl TOLAD} between
+ the smallest maximum component of the nuclear gradient reached so far and the maximum
+ allowed component of the electronic {\\bf gradient} is specified with {\\bf CONVERGENCE
+ ADAPT}. This criterion is switched off once the value {\\sl TOLOG} given with {\\bf
+ CONVERGENCE ORBITALS} is reached. By default, the adaptive gradient criterion is not
+ active. A reasonable value for the parameter {\\sl TOLAD} is 0.02.
+
+ If the parameter {\\sl TOLENE} is given with {\\bf CONVERGENCE ENERGY}, in addition to
+ the gradient criterion for the wavefunction, the energy change between two
+ wavefunction optimization cycles must be smaller than the energy change of the last
+ accepted geometry change multiplied by {\\sl TOLENE} for the wavefunction to be
+ considered converged. By default, the adaptive energy criterion is not active. It is
+ particularly useful for {\\bf transition state search} with P-RFO, where the trust
+ radius is based on the quality of energy prediction. A reasonable value for {\\sl
+ TOLENE} is 0.05.
+
+ To save CPU time, the gradient on the ions is only calculated if the wavefunction is
+ almost converged. The parameter {\\sl TOLFOR} given with {\\bf CONVERGENCE CALFOR} is
+ the ratio between the convergence criteria for the wavefunction and the criteria
+ whether the gradient on the ions is to be calculated. \\textbf{Default} value for {\\sl
+ TOLFOR} is \\defaultvalue{3.0}.
+
+ If the wavefunction is very slowly converging during a geometry optimization, a small
+ nuclear displacement can help. The parameter {\\sl NSTCNV} is given with {\\bf
+ CONVERGENCE RELAX}. Every {\\sl NSTCNV} wavefunction optimization cycles, the
+ convergence criteria for the wavefunction are relaxed by a factor of two. A geometry
+ optimization step resets the criteria to the unrelaxed values. By default, the
+ criteria for wavefunction convergence are never relaxed.
+
+ When starting a geometry optimization from an unconverged wavefunction, the nuclear
+ gradient and therefore the adaptive tolerance of the electronic gradient is not known.
+ To avoid the {\\bf full convergence} criterion to be applied at the beginning, a
+ convergence criterion for the wavefunction of the initial geometry can be supplied
+ with {\\bf CONVERGENCE INITIAL}. By default, the initial convergence criterion is equal
+ to the full convergence criterion.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.CONVERGENCE'))
+
+ x_cpmd_input_CPMD_CONVERGENCE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword CONVERGENCE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.CONVERGENCE_options'))
+
+ x_cpmd_input_CPMD_CONVERGENCE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword CONVERGENCE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.CONVERGENCE_parameters'))
+
+
+class x_cpmd_section_input_CPMD_CZONES(MSection):
+ '''
+ Activates convergence zones for the wavefunction during the \\refkeyword{CDFT}
+ constraint minimisation. If SET is set the parameters CZONE1, CZONE2, and CZONE3 are
+ read from the next line and CZLIMIT1 and CZLIMIT2 from the line after. CZONE1
+ \\defaultvalue{$10^{-3}$},CZONE2 \\defaultvalue{$10^{-4}$},CZONE3
+ \\defaultvalue{$10^{-5}$} $\\in \\mathbb{R}_+$ are the orbital convergences in zones 1-3,
+ respectively. CZLIMIT1 \\defaultvalue{0.3}, CZLIMIT2 \\defaultvalue{0.1} $\\in
+ \\mathbb{R}_+$ define the boundaries between zone 1-2 and 2-3, respectively.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.CZONES'))
+
+ x_cpmd_input_CPMD_CZONES_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword CZONES.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.CZONES_options'))
+
+ x_cpmd_input_CPMD_CZONES_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword CZONES.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.CZONES_parameters'))
+
+
+class x_cpmd_section_input_CPMD_DAMPING(MSection):
+ '''
+ Add a damping factor $f_{damp}(x) = - \\gamma \\cdot v(x)$ to the ionic, electronic, or
+ cell forces in every time step. The scaling factor $\\gamma$ is read from the next
+ line. Useful values depend on the employed masses are generally in the range $5.0 \\to
+ 50.0$. Damping can be used as a more efficient alternative to \\refkeyword{ANNEALING}
+ for wavefunction, geometry or cell optimization (and particularly combinations
+ thereof) of systems where the faster methods (e.g. \\refkeyword{ODIIS},
+ \\refkeyword{PCG}, \\refkeyword{LBFGS}, \\refkeyword{GDIIS}) fail to converge or may
+ converge to the wrong state.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.DAMPING'))
+
+ x_cpmd_input_CPMD_DAMPING_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword DAMPING.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.DAMPING_options'))
+
+ x_cpmd_input_CPMD_DAMPING_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword DAMPING.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.DAMPING_parameters'))
+
+
+class x_cpmd_section_input_CPMD_DAVIDSON_DIAGONALIZATION(MSection):
+ '''
+ Use Davidson diagonalization scheme.\\cite{davidson75}
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.DAVIDSON_DIAGONALIZATION'))
+
+ x_cpmd_input_CPMD_DAVIDSON_DIAGONALIZATION_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword DAVIDSON_DIAGONALIZATION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.DAVIDSON_DIAGONALIZATION_options'))
+
+ x_cpmd_input_CPMD_DAVIDSON_DIAGONALIZATION_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword DAVIDSON_DIAGONALIZATION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.DAVIDSON_DIAGONALIZATION_parameters'))
+
+
+class x_cpmd_section_input_CPMD_DAVIDSON_PARAMETER(MSection):
+ '''
+ This keyword controls the Davidson diagonalization routine used to determine the Kohn-
+ Sham energies.
+
+ The maximum number of additional vectors to construct the Davidson matrix, the
+ convergence criterion and the maximum number of steps are read from the next line.
+
+ \\textbf{Defaults} are \\defaultvalue{10$^{-5}$} and the same number as states to be
+ optimized. If the system has 20 occupied states and you ask for 5 unoccupied states,
+ the default number of additional vectors is 25. By using less than 25 some memory can
+ be saved but convergence might be somewhat slower.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.DAVIDSON_PARAMETER'))
+
+ x_cpmd_input_CPMD_DAVIDSON_PARAMETER_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword DAVIDSON_PARAMETER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.DAVIDSON_PARAMETER_options'))
+
+ x_cpmd_input_CPMD_DAVIDSON_PARAMETER_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword DAVIDSON_PARAMETER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.DAVIDSON_PARAMETER_parameters'))
+
+
+class x_cpmd_section_input_CPMD_DEBUG_CODE(MSection):
+ '''
+ Very verbose output concerning subroutine calls for debugging purpose.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.DEBUG_CODE'))
+
+ x_cpmd_input_CPMD_DEBUG_CODE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword DEBUG_CODE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.DEBUG_CODE_options'))
+
+ x_cpmd_input_CPMD_DEBUG_CODE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword DEBUG_CODE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.DEBUG_CODE_parameters'))
+
+
+class x_cpmd_section_input_CPMD_DEBUG_FILEOPEN(MSection):
+ '''
+ Very verbose output concerning opening files for debugging purpose.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.DEBUG_FILEOPEN'))
+
+ x_cpmd_input_CPMD_DEBUG_FILEOPEN_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword DEBUG_FILEOPEN.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.DEBUG_FILEOPEN_options'))
+
+ x_cpmd_input_CPMD_DEBUG_FILEOPEN_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword DEBUG_FILEOPEN.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.DEBUG_FILEOPEN_parameters'))
+
+
+class x_cpmd_section_input_CPMD_DEBUG_FORCES(MSection):
+ '''
+ Very verbose output concerning the calculation of each contribution to the forces for
+ debugging purpose.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.DEBUG_FORCES'))
+
+ x_cpmd_input_CPMD_DEBUG_FORCES_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword DEBUG_FORCES.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.DEBUG_FORCES_options'))
+
+ x_cpmd_input_CPMD_DEBUG_FORCES_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword DEBUG_FORCES.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.DEBUG_FORCES_parameters'))
+
+
+class x_cpmd_section_input_CPMD_DEBUG_MEMORY(MSection):
+ '''
+ Very verbose output concerning memory for debugging purpose.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.DEBUG_MEMORY'))
+
+ x_cpmd_input_CPMD_DEBUG_MEMORY_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword DEBUG_MEMORY.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.DEBUG_MEMORY_options'))
+
+ x_cpmd_input_CPMD_DEBUG_MEMORY_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword DEBUG_MEMORY.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.DEBUG_MEMORY_parameters'))
+
+
+class x_cpmd_section_input_CPMD_DEBUG_NOACC(MSection):
+ '''
+ Do not read/write accumulator information from/to the \\refkeyword{RESTART} file. This
+ avoids putting timing information to the restart and makes restart files identical for
+ otherwise identical runs.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.DEBUG_NOACC'))
+
+ x_cpmd_input_CPMD_DEBUG_NOACC_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword DEBUG_NOACC.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.DEBUG_NOACC_options'))
+
+ x_cpmd_input_CPMD_DEBUG_NOACC_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword DEBUG_NOACC.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.DEBUG_NOACC_parameters'))
+
+
+class x_cpmd_section_input_CPMD_DIIS_MIXING(MSection):
+ '''
+ Use the direct inversion iterative scheme to mix density.
+
+ Read in the next line the number of previous densities (NRDIIS) for the mixing
+ (however not useful).
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.DIIS_MIXING'))
+
+ x_cpmd_input_CPMD_DIIS_MIXING_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword DIIS_MIXING.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.DIIS_MIXING_options'))
+
+ x_cpmd_input_CPMD_DIIS_MIXING_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword DIIS_MIXING.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.DIIS_MIXING_parameters'))
+
+
+class x_cpmd_section_input_CPMD_DIPOLE_DYNAMICS(MSection):
+ '''
+ Calculate the dipole moment~\\cite{vdb_berry,resta} every {\\sl NSTEP} iteration in MD.
+
+ {\\sl NSTEP} is read from the next line if the keyword SAMPLE is present.
+
+ {\\bf Default} is {\\bf every} time step.
+
+ The keyword {\\bf Wannier} allows the calculation of optimally localized Wannier
+ functions\\cite{Marzari97,PSil99,berghold}. The procedure used is equivalent (for
+ single k-point) to Boys localization. The produced output is IONS+CENTERS.xyz,
+ IONS+CENTERS, DIPOLE, WANNIER\\_CENTER and WANNIER\\_DOS. The localization procedure is
+ controlled by the following keywords.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.DIPOLE_DYNAMICS'))
+
+ x_cpmd_input_CPMD_DIPOLE_DYNAMICS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword DIPOLE_DYNAMICS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.DIPOLE_DYNAMICS_options'))
+
+ x_cpmd_input_CPMD_DIPOLE_DYNAMICS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword DIPOLE_DYNAMICS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.DIPOLE_DYNAMICS_parameters'))
+
+
+class x_cpmd_section_input_CPMD_DISTRIBUTE_FNL(MSection):
+ '''
+ The array \\texttt{FNL} is distributed in parallel runs.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.DISTRIBUTE_FNL'))
+
+ x_cpmd_input_CPMD_DISTRIBUTE_FNL_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword DISTRIBUTE_FNL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.DISTRIBUTE_FNL_options'))
+
+ x_cpmd_input_CPMD_DISTRIBUTE_FNL_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword DISTRIBUTE_FNL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.DISTRIBUTE_FNL_parameters'))
+
+
+class x_cpmd_section_input_CPMD_DISTRIBUTED_LINALG(MSection):
+ '''
+ Perform linear algebra calculations using distributed memory algorithms. Setting this
+ option ON will also enable (distributed) initialization from atomic wavefunctions
+ using a parallel Lanczos algorithm \\cite{distrib.lanczos.07}. Note that distributed
+ initialization is not available with {\\bf KPOINTS} calculations. In this case,
+ initialization from atomic wavefunctions will involve replicated calculations. When
+ setting {\\bf LINALG ON} the keyword \\refkeyword{BLOCKSIZE STATES} becomes relevant
+ (see entry). The number of \\refkeyword{BLOCKSIZE STATES} must be an {\\bf exact
+ divisor} of the number of \\refkeyword{STATES}.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.DISTRIBUTED_LINALG'))
+
+ x_cpmd_input_CPMD_DISTRIBUTED_LINALG_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword DISTRIBUTED_LINALG.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.DISTRIBUTED_LINALG_options'))
+
+ x_cpmd_input_CPMD_DISTRIBUTED_LINALG_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword DISTRIBUTED_LINALG.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.DISTRIBUTED_LINALG_parameters'))
+
+
+class x_cpmd_section_input_CPMD_ELECTRONIC_SPECTRA(MSection):
+ '''
+ Perform a TDDFT calculation~\\cite{tddft_all,tddft_pw} to determine the electronic
+ spectra. See below under \\referto{sec:ElectronicSpectra}{Electronic Spectra} and under
+ the other keywords for the input sections \\referto{inputkw:linres}{\\&LINRES} and
+ \\referto{inputkw:tddft}{\\&TDDFT} for further options.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.ELECTRONIC_SPECTRA'))
+
+ x_cpmd_input_CPMD_ELECTRONIC_SPECTRA_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword ELECTRONIC_SPECTRA.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.ELECTRONIC_SPECTRA_options'))
+
+ x_cpmd_input_CPMD_ELECTRONIC_SPECTRA_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword ELECTRONIC_SPECTRA.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.ELECTRONIC_SPECTRA_parameters'))
+
+
+class x_cpmd_section_input_CPMD_ELECTROSTATIC_POTENTIAL(MSection):
+ '''
+ Store the electrostatic potential on file. The resulting file is written in platform
+ specific binary format. You can use the cpmd2cube tool to convert it into a Gaussian
+ cube file for visualization. Note that this flag automatically activates the
+ \\refkeyword{RHOOUT} flag as well. With the optional keyword {\\bf SAMPLE} the file
+ will be written every {\\em nrhoout} steps during an MD trajectory. The corresponding
+ time step number will be appended to the filename.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.ELECTROSTATIC_POTENTIAL'))
+
+ x_cpmd_input_CPMD_ELECTROSTATIC_POTENTIAL_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword ELECTROSTATIC_POTENTIAL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.ELECTROSTATIC_POTENTIAL_options'))
+
+ x_cpmd_input_CPMD_ELECTROSTATIC_POTENTIAL_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword ELECTROSTATIC_POTENTIAL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.ELECTROSTATIC_POTENTIAL_parameters'))
+
+
+class x_cpmd_section_input_CPMD_ELF(MSection):
+ '''
+ Store the total valence density and the valence electron localization function
+ ELF~\\cite{Becke90,silsav,marx-savin-97,homeofelf} on files. The default smoothing
+ parameters for ELF can be changed optionally when specifying in addition the PARAMETER
+ keyword. Then the two parameters ``elfcut'' and ``elfeps'' are read from the next
+ line. The particular form of ELF that is implemented is defined in the header of the
+ subroutine elf.F. Note 1: it is a {\\em very} good idea to increase the planewave
+ cutoff and then specify ``elfcut''~$=0.0$ and ``elfeps''~$=0.0$ if you want to obtain
+ a smooth ELF for a given nuclear configuration. In the case of a spin--polarized (i.e.
+ spin unrestricted) DFT calculation (see keyword \\refkeyword{LSD}) in addition the spin
+ --polarized average of ELF as well as the separate $\\alpha$-- and $\\beta$--orbital
+ parts are written to the files LSD\\_ELF, ELF\\_ALPHA and ELF\\_BETA, respectively; see
+ Ref.~\\cite{Kohut96} for definitions and further infos. Note 2: ELF does not make much
+ sense when using Vanderbilt's ultra-soft pseudopotentials!
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.ELF'))
+
+ x_cpmd_input_CPMD_ELF_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword ELF.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.ELF_options'))
+
+ x_cpmd_input_CPMD_ELF_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword ELF.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.ELF_parameters'))
+
+
+class x_cpmd_section_input_CPMD_EMASS(MSection):
+ '''
+ The fictitious electron mass in atomic units is read from the next line. {\\bf
+ Default} is {\\bf 400 a.u.}.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.EMASS'))
+
+ x_cpmd_input_CPMD_EMASS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword EMASS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.EMASS_options'))
+
+ x_cpmd_input_CPMD_EMASS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword EMASS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.EMASS_parameters'))
+
+
+class x_cpmd_section_input_CPMD_ENERGYBANDS(MSection):
+ '''
+ Write the band energies (eigenvalues) for k points in the file ENERGYBANDS.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.ENERGYBANDS'))
+
+ x_cpmd_input_CPMD_ENERGYBANDS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword ENERGYBANDS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.ENERGYBANDS_options'))
+
+ x_cpmd_input_CPMD_ENERGYBANDS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword ENERGYBANDS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.ENERGYBANDS_parameters'))
+
+
+class x_cpmd_section_input_CPMD_EXTERNAL_POTENTIAL(MSection):
+ '''
+ Read an external potential from file. With ADD specified, its effects is added to the
+ forces acting on the ions.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.EXTERNAL_POTENTIAL'))
+
+ x_cpmd_input_CPMD_EXTERNAL_POTENTIAL_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword EXTERNAL_POTENTIAL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.EXTERNAL_POTENTIAL_options'))
+
+ x_cpmd_input_CPMD_EXTERNAL_POTENTIAL_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword EXTERNAL_POTENTIAL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.EXTERNAL_POTENTIAL_parameters'))
+
+
+class x_cpmd_section_input_CPMD_EXTRAPOLATE_CONSTRAINT(MSection):
+ '''
+ In a CDFT MD run extrapolate the next value for $V$ using a Lagrange polynomial. The
+ order $k$ of the polynomial is read from the next line. { \\bf Default} is
+ \\defaultvalue{k=5}, but it pays off to use the orderfinder.py python script on the
+ ENERGIES file of a former run to estimate the optimal extrapolation order
+ $k_\\text{opt}$.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.EXTRAPOLATE_CONSTRAINT'))
+
+ x_cpmd_input_CPMD_EXTRAPOLATE_CONSTRAINT_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword EXTRAPOLATE_CONSTRAINT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.EXTRAPOLATE_CONSTRAINT_options'))
+
+ x_cpmd_input_CPMD_EXTRAPOLATE_CONSTRAINT_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword EXTRAPOLATE_CONSTRAINT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.EXTRAPOLATE_CONSTRAINT_parameters'))
+
+
+class x_cpmd_section_input_CPMD_EXTRAPOLATE_WFN(MSection):
+ '''
+ Read the number of wavefunctions to retain from the next line. These wavefunctions
+ are used to extrapolate the initial guess wavefunction in Born-Oppenheimer MD. This
+ can help to speed up BO-MD runs significantly by reducing the number of wavefunction
+ optimization steps needed through two effects: the initial guess wavefunction is much
+ improved and also you do not need to converge as tightly to conserve energy. BO-MD
+ without needs CONVERGENCE ORBITALS to be set to 1.0e-7 or smaller to maintain good
+ energy conservation. With the additional keyword {\\bf STORE} the wavefunction history
+ is also written to restart files. See \\refkeyword{RESTART} for how to read it back.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.EXTRAPOLATE_WFN'))
+
+ x_cpmd_input_CPMD_EXTRAPOLATE_WFN_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword EXTRAPOLATE_WFN.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.EXTRAPOLATE_WFN_options'))
+
+ x_cpmd_input_CPMD_EXTRAPOLATE_WFN_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword EXTRAPOLATE_WFN.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.EXTRAPOLATE_WFN_parameters'))
+
+
+class x_cpmd_section_input_CPMD_FFTW_WISDOM(MSection):
+ '''
+ Controls the use of the ``wisdom'' facility when using FFTW or compatible libraries.
+ When enabled, CPMD will switch to using the ``measure'' mode, which enables searching
+ for additional runtime optimizations of the FFT. The resulting parameters will be
+ written to a file called {\\sl FFTW\\_WISDOM} and re-read on subsequent runs. The
+ parameters in the file are machine specific and when moving a job to a different
+ machine, the file should be deleted. The use of fftw wisdom incurs additional
+ overhead and thus may lead to slower execution. It is recommended to stick with the
+ default settings unless you know what you are doing.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.FFTW_WISDOM'))
+
+ x_cpmd_input_CPMD_FFTW_WISDOM_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword FFTW_WISDOM.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.FFTW_WISDOM_options'))
+
+ x_cpmd_input_CPMD_FFTW_WISDOM_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword FFTW_WISDOM.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.FFTW_WISDOM_parameters'))
+
+
+class x_cpmd_section_input_CPMD_FILE_FUSION(MSection):
+ '''
+ Reads in two separate \\refkeyword{RESTART} files for ground state and
+ \\refkeyword{ROKS} excited state and writes them into a single restart file. Required
+ to start \\refkeyword{SURFACE HOPPING} calculations.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.FILE_FUSION'))
+
+ x_cpmd_input_CPMD_FILE_FUSION_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword FILE_FUSION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.FILE_FUSION_options'))
+
+ x_cpmd_input_CPMD_FILE_FUSION_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword FILE_FUSION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.FILE_FUSION_parameters'))
+
+
+class x_cpmd_section_input_CPMD_FILEPATH(MSection):
+ '''
+ The path to the files written by CPMD (RESTART.x, MOVIE, ENERGIES, DENSITY.x etc.) is
+ read from the next line. This overwrites the value given in the environment variable
+ {\\bf CPMD\\_FILEPATH}. {\\bf Default} is the {\\bf current directory}.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.FILEPATH'))
+
+ x_cpmd_input_CPMD_FILEPATH_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword FILEPATH.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.FILEPATH_options'))
+
+ x_cpmd_input_CPMD_FILEPATH_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword FILEPATH.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.FILEPATH_parameters'))
+
+
+class x_cpmd_section_input_CPMD_FINITE_DIFFERENCES(MSection):
+ '''
+ The step length in a finite difference run for vibrational frequencies ({VIBRATIONAL
+ ANALYSIS} keywords) is read from the next line. With the keywords {\\bf COORD=}{\\sl
+ coord\\_fdiff(1..3)} and {\\bf RADIUS=}{\\sl radius} put in the same line as the step
+ length, you can specify a sphere in order to calculate the finite differences only for
+ the atoms inside it. The sphere is centered on the position {\\sl coord\\_fdiff(1..3)}
+ with a radius {\\sl radius} (useful for a point defect). \\textbf{NOTE:} The the step
+ length for the finite difference is \\textbf{always} in Bohr (default is 1.0d-2 a.u.).
+ The (optional) coordinates of the center and the radius are read in either Angstrom or
+ Bohr, depending on whether the \\refkeyword{ANGSTROM} keyword is specified or not.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.FINITE_DIFFERENCES'))
+
+ x_cpmd_input_CPMD_FINITE_DIFFERENCES_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword FINITE_DIFFERENCES.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.FINITE_DIFFERENCES_options'))
+
+ x_cpmd_input_CPMD_FINITE_DIFFERENCES_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword FINITE_DIFFERENCES.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.FINITE_DIFFERENCES_parameters'))
+
+
+class x_cpmd_section_input_CPMD_FIXRHO_UPWFN(MSection):
+ '''
+ Wavefunctions optimization with the method of direct inversion of the iterative
+ subspace (DIIS), performed without updating the charge density at each step. When the
+ orbital energy gradients are below the given tolerance or when the maximum number of
+ iterations is reached, the KS energies and the occupation numbers are calculated, the
+ density is updated, and a new wavefunction optimization is started. The variations of
+ the density coefficients are used as convergence criterium. The default electron
+ temperature is 1000 K and 4 unoccupied states are added. Implemented also for
+ k-points. Only one sub-option is allowed per line and the respective parameter is read
+ from the next line. The parameters mean: \\hfill\\smallskip{\\sl VECT}:
+ \\hfill\\begin{minipage}[t]{10cm} The number of DIIS vectors is read from the next line.
+ (ODIIS with 4 vectors is the default). \\end{minipage}\\hfill {\\sl LOOP:}
+ \\hfill\\begin{minipage}[t]{10cm} the minimum and maximum number of DIIS iterations per
+ each wfn optimization is read from the following line. Default values are 4 and 20.
+ \\end{minipage}\\hfill {\\sl WFTOL:} \\hfill\\begin{minipage}[t]{10cm} The convergence
+ tolerance for the wfn optimization during the ODIIS is read from the following line.
+ The default value is $10^{-7}$. The program adjusts this criterion automatically,
+ depending on the convergence status of the density. As the density improves (when the
+ density updates become smaller), also the wavefunction convergence criterion is set to
+ its final value. \\end{minipage}\\hfill
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.FIXRHO_UPWFN'))
+
+ x_cpmd_input_CPMD_FIXRHO_UPWFN_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword FIXRHO_UPWFN.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.FIXRHO_UPWFN_options'))
+
+ x_cpmd_input_CPMD_FIXRHO_UPWFN_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword FIXRHO_UPWFN.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.FIXRHO_UPWFN_parameters'))
+
+
+class x_cpmd_section_input_CPMD_FORCEMATCH(MSection):
+ '''
+ Activates the QM/MM force matching procedure. This keywords requires the presence of a
+ \\&QMMM ... \\&END section with a correspoding \\refkeyword{FORCEMATCH ... END
+ FORCEMATCH} block. See sections~\\ref{sec:qmmm} and~\\ref{sec:forcematch-desc} for more
+ details.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.FORCEMATCH'))
+
+ x_cpmd_input_CPMD_FORCEMATCH_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword FORCEMATCH.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.FORCEMATCH_options'))
+
+ x_cpmd_input_CPMD_FORCEMATCH_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword FORCEMATCH.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.FORCEMATCH_parameters'))
+
+
+class x_cpmd_section_input_CPMD_FREE_ENERGY_FUNCTIONAL(MSection):
+ '''
+ Calculates the electronic free energy using free energy density
+ functional~\\cite{Alavi94,PSil,mbaops} from DFT at finite temperature. This option
+ needs additional keywords (free energy keywords). By {\\bf default} we use {\\bf Lanczos
+ diagonalization} with {\\bf Trotter factorization} and {\\bf Bogoliubov correction}. If
+ the number of states is not specified, use $N_{electrons}/2+4$.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.FREE_ENERGY_FUNCTIONAL'))
+
+ x_cpmd_input_CPMD_FREE_ENERGY_FUNCTIONAL_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword FREE_ENERGY_FUNCTIONAL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.FREE_ENERGY_FUNCTIONAL_options'))
+
+ x_cpmd_input_CPMD_FREE_ENERGY_FUNCTIONAL_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword FREE_ENERGY_FUNCTIONAL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.FREE_ENERGY_FUNCTIONAL_parameters'))
+
+
+class x_cpmd_section_input_CPMD_GDIIS(MSection):
+ '''
+ Use the method of direct inversion in the iterative subspace combined with a quasi-
+ Newton method (using BFGS) for optimization of the ionic
+ positions~\\cite{Csaszar84}.%\\cite{Fischer} The number of DIIS vectors is read from the
+ next line. GDIIS with {\\bf 5 vectors} is the {\\bf default} method in optimization
+ runs.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.GDIIS'))
+
+ x_cpmd_input_CPMD_GDIIS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword GDIIS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.GDIIS_options'))
+
+ x_cpmd_input_CPMD_GDIIS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword GDIIS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.GDIIS_parameters'))
+
+
+class x_cpmd_section_input_CPMD_GSHELL(MSection):
+ '''
+ Write a file {\\bf GSHELL} with the information on the plane waves for further use in
+ S(q) calculations.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.GSHELL'))
+
+ x_cpmd_input_CPMD_GSHELL_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword GSHELL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.GSHELL_options'))
+
+ x_cpmd_input_CPMD_GSHELL_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword GSHELL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.GSHELL_parameters'))
+
+
+class x_cpmd_section_input_CPMD_HAMILTONIAN_CUTOFF(MSection):
+ '''
+ The lower cutoff for the diagonal approximation to the Kohn-Sham
+ matrix~\\cite{Tuckerman94} is read from the next line. {\\bf Default} is {\\bf 0.5}
+ atomic units. For variable cell dynamics only the kinetic energy as calculated for the
+ reference cell is used.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.HAMILTONIAN_CUTOFF'))
+
+ x_cpmd_input_CPMD_HAMILTONIAN_CUTOFF_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword HAMILTONIAN_CUTOFF.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.HAMILTONIAN_CUTOFF_options'))
+
+ x_cpmd_input_CPMD_HAMILTONIAN_CUTOFF_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword HAMILTONIAN_CUTOFF.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.HAMILTONIAN_CUTOFF_parameters'))
+
+
+class x_cpmd_section_input_CPMD_HARMONIC_REFERENCE_SYSTEM(MSection):
+ '''
+ Switches harmonic reference system integration~\\cite{Tuckerman94} on/off. The number
+ of shells included in the analytic integration is controlled with the keyword
+ \\refkeyword{HAMILTONIAN CUTOFF}. By {\\bf default} this option is switched {\\bf off}.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.HARMONIC_REFERENCE_SYSTEM'))
+
+ x_cpmd_input_CPMD_HARMONIC_REFERENCE_SYSTEM_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword HARMONIC_REFERENCE_SYSTEM.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.HARMONIC_REFERENCE_SYSTEM_options'))
+
+ x_cpmd_input_CPMD_HARMONIC_REFERENCE_SYSTEM_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword HARMONIC_REFERENCE_SYSTEM.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.HARMONIC_REFERENCE_SYSTEM_parameters'))
+
+
+class x_cpmd_section_input_CPMD_HESSCORE(MSection):
+ '''
+ Calculates the partial Hessian after relaxation of the enviroment, equivalent to {\\sl
+ NSMAXP=0} ({\\bf PRFO NSMAXP}).
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.HESSCORE'))
+
+ x_cpmd_input_CPMD_HESSCORE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword HESSCORE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.HESSCORE_options'))
+
+ x_cpmd_input_CPMD_HESSCORE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword HESSCORE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.HESSCORE_parameters'))
+
+
+class x_cpmd_section_input_CPMD_HESSIAN(MSection):
+ '''
+ The initial approximate {\\bf Hessian} for a {\\bf geometry optimization} is constructed
+ using empirical rules with the DISCO~\\cite{Fischer92} or Schlegel's~\\cite{Schlegel84}
+ parametrization or simply a unit matrix is used. If the option {\\bf PARTIAL} is used
+ the initial approximate Hessian for a geometry optimization is constructed from a
+ block matrix formed of the parametrized Hessian and the partial Hessian (of the
+ reaction core). If the reaction core spans the entire system, its Hessian is simply
+ copied. The keywords \\refkeyword{RESTART} PHESS are required.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.HESSIAN'))
+
+ x_cpmd_input_CPMD_HESSIAN_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword HESSIAN.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.HESSIAN_options'))
+
+ x_cpmd_input_CPMD_HESSIAN_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword HESSIAN.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.HESSIAN_parameters'))
+
+
+class x_cpmd_section_input_CPMD_INITIALIZE_WAVEFUNCTION(MSection):
+ '''
+ The initial guess for wavefunction optimization are either random functions or
+ functions derived from the atomic pseudo-wavefunctions. For INITIALIZE WAVEFUNCTION
+ ATOMS PRIMITIVE, CPMD will use the occupation information given in the \\&BASIS section
+ in order to construct a minimum spin multiplicity (i.e. doublet or singlet) initial
+ wavefunction from the pseudo atomic orbitals. This option may be helpful to avoid
+ excessive spin contamination in CDFT calculations (together with an already good
+ initial guess for $V$) as it allows a strict initial localisation of excess spins on
+ any atom species.
+
+ {\\bf Default} is to use the {\\bf atomic pseudo-wavefunctions}.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.INITIALIZE_WAVEFUNCTION'))
+
+ x_cpmd_input_CPMD_INITIALIZE_WAVEFUNCTION_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword INITIALIZE_WAVEFUNCTION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.INITIALIZE_WAVEFUNCTION_options'))
+
+ x_cpmd_input_CPMD_INITIALIZE_WAVEFUNCTION_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword INITIALIZE_WAVEFUNCTION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.INITIALIZE_WAVEFUNCTION_parameters'))
+
+
+class x_cpmd_section_input_CPMD_INTERFACE(MSection):
+ '''
+ Use CPMD together with a classical molecular dynamics code. CPMD and the classical MD
+ code are run simultaneously and communicate via a file based protocol. See the file
+ egointer.F for more details. This needs a specially adapted version of the respective
+ classical MD code. So far, there is an interface\\cite{egoqmmm,gmxqmmm} to the MD
+ programs ego\\cite{ego1,ego2} and Gromacs\\cite{gmx3}. When using the suboption
+ PCGFIRST the code will use \\refkeyword{PCG}~MINIMIZE on the very first wavefunction
+ optimization and then switch back to DIIS.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.INTERFACE'))
+
+ x_cpmd_input_CPMD_INTERFACE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword INTERFACE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.INTERFACE_options'))
+
+ x_cpmd_input_CPMD_INTERFACE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword INTERFACE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.INTERFACE_parameters'))
+
+
+class x_cpmd_section_input_CPMD_INTFILE(MSection):
+ '''
+ This keyword means {\\it Interface File} and allows to select a special file name in
+ the reading and writing stages. The file name (max 40 characters) must be supplied in
+ the next line.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.INTFILE'))
+
+ x_cpmd_input_CPMD_INTFILE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword INTFILE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.INTFILE_options'))
+
+ x_cpmd_input_CPMD_INTFILE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword INTFILE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.INTFILE_parameters'))
+
+
+class x_cpmd_section_input_CPMD_ISOLATED_MOLECULE(MSection):
+ '''
+ Calculate the ionic temperature assuming that the system consists of an isolated
+ molecule or cluster.
+
+ Note:
+
+ This keyword affects exclusively the determination of the number of dynamical degrees
+ of freedom.
+
+ This keyword does \\textbf{not} activate the 'cluster option' \\refkeyword{SYMMETRY} 0,
+ but it is activated if SYMMETRY 0 is used \\textbf{unless} the keyword
+ \\refkeyword{QMMM} is set as well.
+
+ It allows studying an isolated molecule or cluster within periodic boundary
+ conditions.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.ISOLATED_MOLECULE'))
+
+ x_cpmd_input_CPMD_ISOLATED_MOLECULE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword ISOLATED_MOLECULE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.ISOLATED_MOLECULE_options'))
+
+ x_cpmd_input_CPMD_ISOLATED_MOLECULE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword ISOLATED_MOLECULE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.ISOLATED_MOLECULE_parameters'))
+
+
+class x_cpmd_section_input_CPMD_KSHAM(MSection):
+ '''
+ Write out the Kohn-Sham Hamiltonian Matrix in the orbital basis given in the RESTART
+ file to KS\\_HAM. For this option to work the \\refkeyword{RESTART} option and
+ \\refkeyword{OPTIMIZE WAVEFUNCTION} have to be activated. This option is useful for
+ fragment orbital DFT (FODFT) calculations. Orbitals for the output of the FO-DFT
+ matrix element can be given with the option {\\bf STATE}, then indics of the two
+ orbitals are read from the next line. {\\bf ROUT} controls printing of involved
+ orbitals.\\\\ {\\bf MATRIX} instructs CPMD to read a transformation matrix from the file
+ LOWDIN\\_A to transform the KS-Hamiltonian to the non-orthogonal orbital basis
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.KSHAM'))
+
+ x_cpmd_input_CPMD_KSHAM_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword KSHAM.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.KSHAM_options'))
+
+ x_cpmd_input_CPMD_KSHAM_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword KSHAM.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.KSHAM_parameters'))
+
+
+class x_cpmd_section_input_CPMD_LANCZOS_DIAGONALIZATION(MSection):
+ '''
+ Use {\\bf Lanczos diagonalization} scheme. \\textbf{Default} with \\textbf{free energy
+ functional}.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.LANCZOS_DIAGONALIZATION'))
+
+ x_cpmd_input_CPMD_LANCZOS_DIAGONALIZATION_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword LANCZOS_DIAGONALIZATION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.LANCZOS_DIAGONALIZATION_options'))
+
+ x_cpmd_input_CPMD_LANCZOS_DIAGONALIZATION_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword LANCZOS_DIAGONALIZATION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.LANCZOS_DIAGONALIZATION_parameters'))
+
+
+class x_cpmd_section_input_CPMD_LANCZOS_PARAMETER(MSection):
+ '''
+ Give four parameters for Lanczos diagonalization in the next line: \\begin{itemize}
+ \\item Maximal number of Lanczos iterations (50 is enough), \\item Maximal number for
+ the Krylov sub-space (8 best value), \\item Blocking dimension ( $\\leq NSTATE$, best in
+ range 20-100) If you put a negative or zero number, this parameter is fixed by the
+ program in function of the number of states ($(n+1)/(int(n/100+1))$). \\item Tolerance
+ for the accuracy of wavefunctions ($10^{-8}$ otherwise $10^{-12}$ with Trotter
+ approximation) \\end{itemize} If n is specified, read $n-1$ lines after the first one,
+ containing a threshold density and a tolerance. See the hints section
+ \\ref{hints:lanczos} for more information.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.LANCZOS_PARAMETER'))
+
+ x_cpmd_input_CPMD_LANCZOS_PARAMETER_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword LANCZOS_PARAMETER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.LANCZOS_PARAMETER_options'))
+
+ x_cpmd_input_CPMD_LANCZOS_PARAMETER_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword LANCZOS_PARAMETER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.LANCZOS_PARAMETER_parameters'))
+
+
+class x_cpmd_section_input_CPMD_LANGEVIN(MSection):
+ '''
+ Use a (generalized) Langevin equation to thermostat the simulation\\cite{Ceriotti10}.
+ By default, the component of the noise parallel to the center of mass velocity is
+ removed at each step of the thermostat. Removal can be disabled by the option {\\sl
+ MOVECM}. \\\\\\smallskip {\\sl CUSTOM:} \\hfill\\begin{minipage}[t]{10cm} The {\\bf number of
+ additional momenta} of the generalized Langevin equation {\\sl NS} is read from the
+ next line. The drift matrix (dimension $(NS+1)\\times(NS+1)$) is read from the file
+ \\texttt{GLE-A}, which must be in the same directory in which the program is run.
+ Optionally, the static covariance for the GLE dynamics can be provided in the file
+ \\texttt{GLE-C}, so as to generate {\\bf non-canonical sampling}. A library of GLE
+ parameters can be downloaded from
+ \\htref{http://gle4md.berlios.de/}{http://gle4md.berlios.de/} \\end{minipage}
+ \\smallskip\\\\ A few {\\bf presets} are provided, and are activated by the keywords: {\\sl
+ WHITE:} \\hfill\\begin{minipage}[t]{10cm} A simple {\\bf white-noise} Langevin dynamics
+ is used. The optimally-sampled frequency {\\sl W0} (in cm$^{-1}$) is read from the next
+ line. Note that use of {\\sl LANGEVIN WHITE} in conjunction with {\\sl MOLECULAR
+ DYNAMICS CPMD} will most likely cause a large drift of the electronic temperature.
+ \\end{minipage} {\\sl OPTIMAL:} \\hfill\\begin{minipage}[t]{10cm} An {\\bf optimal-
+ sampling} generalized Langevin dynamics is used. The frequencies in the range from
+ $10^{-4}${\\sl W0} up to {\\sl W0} will be sampled efficiently. Note that use of {\\sl
+ LANGEVIN OPTIMAL} in conjunction with {\\sl MOLECULAR DYNAMICS CPMD} will cause a large
+ drift of the electronic temperature. This option is suggested for use in Born-
+ Oppenheimer MD. \\end{minipage} {\\sl CPMD:} \\hfill\\begin{minipage}[t]{10cm} A
+ generalized Langevin dynamics is used which is designed to work in conjunction with
+ Car-Parrinello MD. The highest ionic frequency {\\sl W0} (in cm$^{-1}$) is read from
+ the next line. Ionic frequencies down to $10^{-4}${\\sl W0} will be sampled
+ efficiently, but not as much as for the {\\sl OPTIMAL} keyword. \\end{minipage} {\\sl
+ SMART:} \\hfill\\begin{minipage}[t]{10cm} A generalized Langevin dynamics that aims to
+ be as efficient as possible on the slowest time scale accessible to a typical ab
+ initio simulation. In practice, vibrations with a time scale which is about 10000 time
+ steps will be sampled optimally, and faster modes will be sampled as efficiently as
+ possible without disturbing slower modes. The highest ionic frequency {\\sl W0} (in
+ cm$^{-1}$) is read from the next line. Will be about 50\\%{} more efficient than {\\sl
+ OPTIMAL} for slow modes, but less efficient for fast vibrations. Use only with Born-
+ Oppenheimer dynamics. \\end{minipage}
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.LANGEVIN'))
+
+ x_cpmd_input_CPMD_LANGEVIN_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword LANGEVIN.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.LANGEVIN_options'))
+
+ x_cpmd_input_CPMD_LANGEVIN_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword LANGEVIN.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.LANGEVIN_parameters'))
+
+
+class x_cpmd_section_input_CPMD_LBFGS(MSection):
+ '''
+ Use the limited-memory BFGS method (L-BFGS) for linear scaling {\\bf optimization} of
+ the {\\bf ionic positions}. For more informations, see~\\cite{LSCAL}. The information
+ about the Hessian for the quasi-Newton method employed is derived from the history of
+ the optimization~\\cite{LSCAL,Liu89}. Only one sub-option is allowed per line and the
+ respective parameter is read from the next line. The parameters mean: \\hfill\\smallskip
+ {\\sl NREM}: \\hfill\\begin{minipage}[t]{10cm} {\\bf Number} of {\\bf ionic gradients} and
+ {\\bf displacements remembered} to approximate the Hessian. The default is either 40 or
+ the number of ionic degrees of freedom, whichever is smaller. Values greater the
+ number of degrees of freedom are not advisable. \\end{minipage} {\\sl NTRUST:}
+ \\hfill\\begin{minipage}[t]{10cm} {\\sl NTRUST=1} switches from a trust radius algorithm
+ to a {\\bf line search} algorithm. The default value of 0 ({\\bf trust radius}) is
+ recommended. \\end{minipage} {\\sl NRESTT:} \\hfill\\begin{minipage}[t]{10cm} {\\sl
+ NRESTT$>$0} demands a {\\bf periodic reset} of the optimizer every {\\sl NRESTT} steps.
+ Default is 0 (no periodic reset). This option makes only sense if the ionic gradient
+ is not accurate. \\end{minipage} {\\sl TRUSTR:} \\hfill\\begin{minipage}[t]{10cm} Maximum
+ and initial {\\bf trust radius}. Default is 0.5 atomic units. \\end{minipage} It can be
+ useful to combine these keywords with the keywords \\refkeyword{PRFO},
+ \\refkeyword{CONVERGENCE} ADAPT, \\refkeyword{RESTART} LSSTAT, \\refkeyword{PRINT} LSCAL
+ ON and others.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.LBFGS'))
+
+ x_cpmd_input_CPMD_LBFGS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword LBFGS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.LBFGS_options'))
+
+ x_cpmd_input_CPMD_LBFGS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword LBFGS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.LBFGS_parameters'))
+
+
+class x_cpmd_section_input_CPMD_LINEAR_RESPONSE(MSection):
+ '''
+ A perturbation theory calculation is done, according to the (required) further input
+ in the \\&RESP section. In the latter, one of the possible perturbation types (PHONONS,
+ LANCZOS, RAMAN, FUKUI, KPERT, NMR, EPR, see section \\ref{sec:resp-section}) can be
+ chosen, accompanied by further options.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.LINEAR_RESPONSE'))
+
+ x_cpmd_input_CPMD_LINEAR_RESPONSE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword LINEAR_RESPONSE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.LINEAR_RESPONSE_options'))
+
+ x_cpmd_input_CPMD_LINEAR_RESPONSE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword LINEAR_RESPONSE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.LINEAR_RESPONSE_parameters'))
+
+
+class x_cpmd_section_input_CPMD_LOCAL_SPIN_DENSITY(MSection):
+ '''
+ Use the local spin density approximation. {\\bf Warning:} Not all functionals are
+ implemented for this option.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.LOCAL_SPIN_DENSITY'))
+
+ x_cpmd_input_CPMD_LOCAL_SPIN_DENSITY_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword LOCAL_SPIN_DENSITY.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.LOCAL_SPIN_DENSITY_options'))
+
+ x_cpmd_input_CPMD_LOCAL_SPIN_DENSITY_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword LOCAL_SPIN_DENSITY.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.LOCAL_SPIN_DENSITY_parameters'))
+
+
+class x_cpmd_section_input_CPMD_LSD(MSection):
+ '''
+ Use the local spin density approximation. {\\bf Warning:} Not all functionals are
+ implemented for this option.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.LSD'))
+
+ x_cpmd_input_CPMD_LSD_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword LSD.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.LSD_options'))
+
+ x_cpmd_input_CPMD_LSD_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword LSD.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.LSD_parameters'))
+
+
+class x_cpmd_section_input_CPMD_MAXITER(MSection):
+ '''
+ The maximum number of iteration steps for the self-consistency of wavefunctions.
+ Recommended use instead of \\refkeyword{MAXSTEP} for pure wavefunction optimisation.
+ The value is read from the next line. {\\bf Default} is {\\bf 10000} steps.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.MAXITER'))
+
+ x_cpmd_input_CPMD_MAXITER_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword MAXITER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.MAXITER_options'))
+
+ x_cpmd_input_CPMD_MAXITER_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword MAXITER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.MAXITER_parameters'))
+
+
+class x_cpmd_section_input_CPMD_MAXRUNTIME(MSection):
+ '''
+ The maximum RUN TIME (ELAPSED TIME) in seconds to be used is read from the next line.
+ The calculation will stop after the given amount of time. {\\bf Default} is no limit.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.MAXRUNTIME'))
+
+ x_cpmd_input_CPMD_MAXRUNTIME_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword MAXRUNTIME.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.MAXRUNTIME_options'))
+
+ x_cpmd_input_CPMD_MAXRUNTIME_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword MAXRUNTIME.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.MAXRUNTIME_parameters'))
+
+
+class x_cpmd_section_input_CPMD_MAXSTEP(MSection):
+ '''
+ The maximum number of steps for geometry optimization or molecular dynamics to be
+ performed. In the case of pure wavefunction optimisation, this keyword may be used
+ instead of \\refkeyword{MAXITER}. The value is read from the next line. {\\bf Default}
+ is {\\bf 10000} steps.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.MAXSTEP'))
+
+ x_cpmd_input_CPMD_MAXSTEP_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword MAXSTEP.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.MAXSTEP_options'))
+
+ x_cpmd_input_CPMD_MAXSTEP_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword MAXSTEP.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.MAXSTEP_parameters'))
+
+
+class x_cpmd_section_input_CPMD_MEMORY(MSection):
+ '''
+ Using {\\bf BIG}, the structure factors for the density cutoff are only calculated once
+ and stored for reuse. This option allows for considerable time savings in connection
+ with Vanderbilt pseudopotentials. {\\bf Default} is ({\\bf SMALL}) to {\\bf recalculate}
+ them whenever needed.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.MEMORY'))
+
+ x_cpmd_input_CPMD_MEMORY_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword MEMORY.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.MEMORY_options'))
+
+ x_cpmd_input_CPMD_MEMORY_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword MEMORY.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.MEMORY_parameters'))
+
+
+class x_cpmd_section_input_CPMD_MIRROR(MSection):
+ '''
+ Write the input file to the output.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.MIRROR'))
+
+ x_cpmd_input_CPMD_MIRROR_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword MIRROR.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.MIRROR_options'))
+
+ x_cpmd_input_CPMD_MIRROR_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword MIRROR.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.MIRROR_parameters'))
+
+
+class x_cpmd_section_input_CPMD_MIXDIIS(MSection):
+ '''
+ Not documented
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.MIXDIIS'))
+
+ x_cpmd_input_CPMD_MIXDIIS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword MIXDIIS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.MIXDIIS_options'))
+
+ x_cpmd_input_CPMD_MIXDIIS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword MIXDIIS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.MIXDIIS_parameters'))
+
+
+class x_cpmd_section_input_CPMD_MIXSD(MSection):
+ '''
+ Not documented
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.MIXSD'))
+
+ x_cpmd_input_CPMD_MIXSD_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword MIXSD.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.MIXSD_options'))
+
+ x_cpmd_input_CPMD_MIXSD_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword MIXSD.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.MIXSD_parameters'))
+
+
+class x_cpmd_section_input_CPMD_MODIFIED_GOEDECKER(MSection):
+ '''
+ To be used in combination with \\refkeyword{LOW SPIN EXCITATION}~\\textbf{ROKS}.
+ Calculation of the off-diagonal Kohn-Sham matrix elements $F_{AB}$ and $F_{BA}$ (with
+ A, B: ROKS-SOMOs) is performed according to a modified Goedecker-Umrigar scheme (
+ $F_{AB} := (1-\\lambda _{AB})F_{AB} + \\lambda _{AB} F_{BA}$ and $F_{BA} := (1-\\lambda
+ _{BA})F_{BA} + \\lambda _{BA} F_{AB}$ ). Default values are $\\lambda _{AB}=-0.5$ and
+ $\\lambda _{BA}=0.5$. see Ref.~\\cite{GrimmJCP2003}. With the optional keyword
+ \\textbf{PARAMETERS}: $\\lambda _{AB}$ and $\\lambda _{BA}$ are read from the next line.
+ Can be used to avoid unphysical rotation of the SOMOs. Always check the orbitals! See
+ also \\ref{hints:roks}.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.MODIFIED_GOEDECKER'))
+
+ x_cpmd_input_CPMD_MODIFIED_GOEDECKER_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword MODIFIED_GOEDECKER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.MODIFIED_GOEDECKER_options'))
+
+ x_cpmd_input_CPMD_MODIFIED_GOEDECKER_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword MODIFIED_GOEDECKER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.MODIFIED_GOEDECKER_parameters'))
+
+
+class x_cpmd_section_input_CPMD_MOLECULAR_DYNAMICS(MSection):
+ '''
+ Perform a molecular dynamics (MD) run. {\\bf CP} stands for a Car-Parrinello type MD.
+ With the option {\\bf BO} a Born-Oppenheimer MD is performed where the wavefunction is
+ reconverged after each MD-step. {\\bf EH} specifies Ehrenfest type dynamics according
+ to which the Kohn-Sham orbitals are propagated in time (real electronic dynamics
+ coupled to the nuclear dynamics). In this case the time step has to be decreased
+ accordingly due to the small mass of the electrons (typical values between 0.01 and
+ 0.1 au). If you use EH dynamics and additional input section {\\&PTDDFT} need to be
+ specified. You need to start the dynamics with well converged KS orbitals from the
+ RESTART file (before starting the EH dynamics do an optimization of the wavefunction
+ with a convergence of {1.D-8} or {1.D-9}, if possibe. An additional file called
+ "wavefunctions" is produced, which containes the complex KS orbitals needed for the
+ restart of the EH dynamics (see restart options in {\\&PTDDFT}). Typical (minimal)
+ input \\&CPMD and \\&PTDDFT sections to be used with EH dynmiacs \\&CPMD MOLECULAR
+ DYNAMICS EH RESTART WAVEFUNCTION COORDINATES LATEST CAYLEY RUNGE-KUTTA TIMESTEP
+ 0.01 MAXSTEP 10000 \\&END \\&PTDDFT ACCURACY 1.0D-8 RESTART 2 \\&END The
+ keywords CAYLEY and RUNGE-KUTTA specifies the algorithms used for the propagation of
+ the KS orbitals (are the default and recommended options). {\\bf CLASSICAL } means that
+ a MD that includes classical atoms is performed. If {\\bf FILE} is set, then the
+ trajectory is reread from a file instead of being calculated. This is useful for
+ performing analysis on a previous trajectory. Can be used in conjonction with the
+ standard MD options like DIPOLE DYNAMICS and WANNIER; some other features like LINEAR
+ RESPONSE are also enabled. The trajectory is read from a file named TRAJSAVED (usually
+ a copy of a previous TRAJECTORY file), or TRAJSAVED.xyz if {\\bf XYZ} is set. {\\bf
+ NSKIP} and {\\bf NSAMPLE} control the selection of frames read: the frame read at step
+ ISTEP is NSKIP+ISTEP*NSAMPLE. {\\bf Default} is {\\bf CP}.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.MOLECULAR_DYNAMICS'))
+
+ x_cpmd_input_CPMD_MOLECULAR_DYNAMICS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword MOLECULAR_DYNAMICS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.MOLECULAR_DYNAMICS_options'))
+
+ x_cpmd_input_CPMD_MOLECULAR_DYNAMICS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword MOLECULAR_DYNAMICS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.MOLECULAR_DYNAMICS_parameters'))
+
+
+class x_cpmd_section_input_CPMD_MOVERHO(MSection):
+ '''
+ Mixing used during optimization of geometry or molecular dynamics. Use atomic or
+ pseudowavefunctions to project wavefunctions in order to calculate the new ones with
+ movement of atoms. Read in the next line the parameter (typically 0.2).
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.MOVERHO'))
+
+ x_cpmd_input_CPMD_MOVERHO_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword MOVERHO.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.MOVERHO_options'))
+
+ x_cpmd_input_CPMD_MOVERHO_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword MOVERHO.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.MOVERHO_parameters'))
+
+
+class x_cpmd_section_input_CPMD_MOVIE(MSection):
+ '''
+ Write the atomic coordinates without applying periodic boundary conditions in MOVIE
+ format every {\\sl IMOVIE} time steps on file {\\em MOVIE}. {\\sl IMOVIE} is read from
+ the next line. {\\bf Default} is {\\bf not} to write a movie file.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.MOVIE'))
+
+ x_cpmd_input_CPMD_MOVIE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword MOVIE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.MOVIE_options'))
+
+ x_cpmd_input_CPMD_MOVIE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword MOVIE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.MOVIE_parameters'))
+
+
+class x_cpmd_section_input_CPMD_NOGEOCHECK(MSection):
+ '''
+ Default is to check all atomic distances and stop the program if the smallest
+ disctance is below 0.5 Bohr. This keyword requests not to perform the check.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.NOGEOCHECK'))
+
+ x_cpmd_input_CPMD_NOGEOCHECK_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword NOGEOCHECK.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.NOGEOCHECK_options'))
+
+ x_cpmd_input_CPMD_NOGEOCHECK_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword NOGEOCHECK.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.NOGEOCHECK_parameters'))
+
+
+class x_cpmd_section_input_CPMD_NONORTHOGONAL_ORBITALS(MSection):
+ '''
+ Use the norm constraint method~\\cite{HutterIP} for molecular dynamics or
+ non\\-orthogonal orbitals in an optimization run. On the next line the limit of the off
+ diagonal elements of the overlap matrix is defined. {\\bf Warning:} Adding or deleting
+ this option during a MD run needs special care.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.NONORTHOGONAL_ORBITALS'))
+
+ x_cpmd_input_CPMD_NONORTHOGONAL_ORBITALS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword NONORTHOGONAL_ORBITALS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.NONORTHOGONAL_ORBITALS_options'))
+
+ x_cpmd_input_CPMD_NONORTHOGONAL_ORBITALS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword NONORTHOGONAL_ORBITALS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.NONORTHOGONAL_ORBITALS_parameters'))
+
+
+class x_cpmd_section_input_CPMD_NOSE_PARAMETERS(MSection):
+ '''
+ The {\\bf parameters} controlling the {\\bf Nos\\'e thermostats}~\\cite{Nose84,Hoover85}
+ are read in the following order from the next line: The {\\bf length} of the
+ Nos\\'e-Hoover chain for the {\\bf ions}, the {\\bf length} of the Nos\\'e-Hoover chain
+ for the {\\bf electrons}, the {\\bf length} of the Nos\\'e-Hoover chain for the {\\bf cell
+ parameters}. (The respective {\\bf default} values are {\\bf 4}.) The {\\bf
+ multiplication factor} (NEDOF0, a real number) for the number of {\\bf electronic}
+ degrees of freedom. The used degrees of freedom (NEDOF) are defined as
+ $NEDOF=NEDOF0*X$ If NEDOF0 is a negative number X is the true number of DOFs, if it's
+ a positive number, X is the number of electronic states ({\\bf default} for NEDOF0 is
+ {\\bf 6}). The order of the {\\bf Suzuki/Yoshida integrator} ({\\bf default} is {\\bf 7},
+ choices are 3, 5, 7, 9, 15, 25, 125 and 625), and the {\\bf decomposition ratio} of the
+ time step ({\\bf default} is {\\bf 1}). If this keyword is omitted, the defaults are
+ used. {\\bf If the keyword is used \\underline{all} parameters have to be specified.}
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.NOSE_PARAMETERS'))
+
+ x_cpmd_input_CPMD_NOSE_PARAMETERS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword NOSE_PARAMETERS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.NOSE_PARAMETERS_options'))
+
+ x_cpmd_input_CPMD_NOSE_PARAMETERS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword NOSE_PARAMETERS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.NOSE_PARAMETERS_parameters'))
+
+
+class x_cpmd_section_input_CPMD_NOSE(MSection):
+ '''
+ {\\bf Nos\\'e-Hoover chains}~\\cite{Nose84,Hoover85} for the {\\bf ions}, {\\bf electrons},
+ or {\\bf cell parameters} are used. The {\\bf target temperature} in Kelvin and the {\\bf
+ thermostat frequency} in $cm^{-1}$, respectively the {\\bf fictitious kinetic energy}
+ in atomic units and the {\\bf thermostat frequency} in $cm^{-1}$ are read from the next
+ line. Two files NOSE\\_ENERGY and NOSE\\_TRAJEC are written at each step containing the
+ Nos\\'e-Hoover kinetic, potential and total energies along the dynamics (NOSE\\_ENERGY)
+ and the Nos\\'e-Hoover variables and their velocities (NOSE\\_TRAJEC); these are useful
+ in a wealth of post-processing calculations such as, e.~g. heat transfer
+ problems\\cite{heat1,heat2}. For the ionic case the additional keyword {\\bf ULTRA}
+ selects a thermostat for each species, the keyword {\\bf MASSIVE} selects a thermostat
+ for each degree of freedom, and the keyword {\\bf CAFES} can be used to give different
+ temperatures to different groups of atoms\\cite{cafes02}. The syntax in the {\\bf CAFES}
+ case is:\\\\[2ex] \\texttt{NOSE IONS CAFES} ~~~~\\textsl{ncafesgrp}
+ ~~\\textsl{cpnumber\\_a\\_1}~~\\textsl{cpnumber\\_a\\_2}~~Temperature Frequency \\dots
+ ~~\\textsl{cpnumber\\_n\\_1}~~\\textsl{cpnumber\\_n\\_2}~~Temperature Frequency\\\\[2ex] There
+ are \\textsl{ncafesgrp} groups, specified by giving their first CPMD atom number
+ (\\textsl{cpnumber\\_X\\_1}) and last CPMD atom number (\\textsl{cpnumber\\_X\\_2}). In the
+ case of hybrid QM/MM simulations, you have to consult the QMMM\\_ORDER file to find
+ those numbers. The temperature and frequency can be different for each group. All
+ atoms of the system have to be in a CAFES group. A new file, \\texttt{CAFES} is created
+ containing the temperature of each group (cols. 2 \\dots \\textsl{ncafesgrp+1}) and the
+ energy of the Nose-Hoover chains of that group (last columns). Using CAFES with
+ different temperatures only makes sense if the different groups are decoupled from
+ each other by increasing the masses of the involved atoms. The mass can be specified
+ in the topology / or with the \\refkeyword{ISOTOPE} keyword. However, you can only
+ change the mass of a complete CPMD species at a time. Hence, the topology and/or the
+ input should be such that atoms of different CAFES group are in different species.
+ {\\bf NOTE:} CAFES is currently not restartable.\\\\[2ex] The keyword {\\bf LOCAL}
+ collects groups of atoms to seperate thermostats, each having its own Nos\\'e-Hoover
+ chain. Specify the local thermostats as follows:\\\\[1ex] \\begin{tabular}{lll}
+ \\multicolumn{3}{l}{\\tt NOSE IONS LOCAL} \\multicolumn{3}{l}{$n_l$ \\em (number of local
+ thermostats)} \\em temperature 1 & \\em frequency 1& \\vdots \\em temperature $n_l$ & \\em
+ frequency $n_l$ &\\\\[1ex] \\multicolumn{3}{l}{$n_r$ \\em (number of atom ranges)} \\em
+ thermostat number & \\em start atom & \\em end atom \\vdots &\\em ($n_r$ entries)&
+ \\end{tabular} The parser for the atom ranges uses either the CPMD ordering or the
+ GROMOS ordering in case of classical or QM/MM runs. Multiple ranges may be specified
+ for the same thermostat. Atoms belonging to the same CPMD constraint or the same
+ solvent molecule in QM/MM runs must belong to the same local thermostat. If {\\bf T0}
+ option is present, the initial temperature for the Nos{\\'e}-Hoover chains are read
+ soon after the thermostat frequencies in the same line (also for the LOCAL
+ thermostat). By default it is same as the target temperature of the thermostat. Note:
+ This is not implemented for the CAFES thermostat.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.NOSE'))
+
+ x_cpmd_input_CPMD_NOSE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword NOSE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.NOSE_options'))
+
+ x_cpmd_input_CPMD_NOSE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword NOSE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.NOSE_parameters'))
+
+
+class x_cpmd_section_input_CPMD_ODIIS(MSection):
+ '''
+ Use the method of {\\bf direct inversion} in the iterative subspace for {\\bf
+ optimization} of the {\\bf wavefunction}~\\cite{Hutter94a}. The number of DIIS vectors
+ is read from the next line. (ODIIS with {\\bf 10 vectors} is the {\\bf default} method
+ in optimization runs.) The preconditioning is controlled by the keyword
+ \\refkeyword{HAMILTONIAN CUTOFF}. Optionally preconditioning can be disabled. By
+ default, the number of wavefunction optimization cycles until DIIS is {\\bf reset} on
+ poor progress, is the number of DIIS vectors. With {\\bf ODIIS NO\\_RESET}, this number
+ can be changed, or DIIS resets can be {\\bf disabled} altogether with a value of -1.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.ODIIS'))
+
+ x_cpmd_input_CPMD_ODIIS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword ODIIS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.ODIIS_options'))
+
+ x_cpmd_input_CPMD_ODIIS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword ODIIS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.ODIIS_parameters'))
+
+
+class x_cpmd_section_input_CPMD_OPTIMIZE_GEOMETRY(MSection):
+ '''
+ This option causes the program to optimize the geometry of the system through a
+ sequence of wavefunction optimizations and position updates. The additional keyword
+ XYZ requests writing the ``trajectory'' of the geometry additionally in xmol/xyz-
+ format in a file {\\em GEO\\_OPT.xyz}. If the keyword SAMPLE is given, {\\em NGXYZ} is
+ read from the next line, and then only every {\\em NGXTZ} step is written to the
+ xmol/xyz file. The {\\bf default} is to write every step ({\\em NGXYZ} = $1$). By
+ default the a BFGS/DIIS algorithm is used (see \\refkeyword{GDIIS}) to updated the
+ ionic positions. Other options are: \\refkeyword{LBFGS}, \\refkeyword{PRFO}, and
+ \\refkeLMAXyword{STEEPEST DESCENT} IONS. See \\refkeyword{OPTIMIZE WAVEFUNCTION} for
+ details on the corresponding options for wavefunction optimizations.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.OPTIMIZE_GEOMETRY'))
+
+ x_cpmd_input_CPMD_OPTIMIZE_GEOMETRY_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword OPTIMIZE_GEOMETRY.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.OPTIMIZE_GEOMETRY_options'))
+
+ x_cpmd_input_CPMD_OPTIMIZE_GEOMETRY_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword OPTIMIZE_GEOMETRY.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.OPTIMIZE_GEOMETRY_parameters'))
+
+
+class x_cpmd_section_input_CPMD_OPTIMIZE_WAVEFUNCTION(MSection):
+ '''
+ Request a single point energy calculation through a wavefunction optimization. The
+ resulting total energy is printed (for more output options see, e.g.,:
+ \\refkeyword{PRINT}, \\refkeyword{RHOOUT}, \\refkeyword{ELF}) and a \\refkeyword{RESTART}
+ file is written. This restart file is a prerequisite for many other subsequent
+ calculation types in CPMD, e.g. \\refkeyword{MOLECULAR DYNAMICS} CP or
+ \\refkeyword{PROPERTIES}. By default a DIIS optimizer is used (see \\refkeyword{ODIIS}),
+ but other options are: \\refkeyword{PCG} (optionally with MINIMIZE),
+ \\refkeyword{LANCZOS DIAGONALIZATION}, \\refkeyword{DAVIDSON DIAGONALIZATION}, and
+ \\refkeyword{STEEPEST DESCENT} ELECTRONS.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.OPTIMIZE_WAVEFUNCTION'))
+
+ x_cpmd_input_CPMD_OPTIMIZE_WAVEFUNCTION_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword OPTIMIZE_WAVEFUNCTION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.OPTIMIZE_WAVEFUNCTION_options'))
+
+ x_cpmd_input_CPMD_OPTIMIZE_WAVEFUNCTION_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword OPTIMIZE_WAVEFUNCTION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.OPTIMIZE_WAVEFUNCTION_parameters'))
+
+
+class x_cpmd_section_input_CPMD_ORBITAL_HARDNESS(MSection):
+ '''
+ Perform an orbital hardness calculation. See section \\&Hardness for further input
+ options.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.ORBITAL_HARDNESS'))
+
+ x_cpmd_input_CPMD_ORBITAL_HARDNESS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword ORBITAL_HARDNESS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.ORBITAL_HARDNESS_options'))
+
+ x_cpmd_input_CPMD_ORBITAL_HARDNESS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword ORBITAL_HARDNESS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.ORBITAL_HARDNESS_parameters'))
+
+
+class x_cpmd_section_input_CPMD_ORTHOGONALIZATION(MSection):
+ '''
+ Orthogonalization in optimization runs is done either by a L\\"owdin (symmetric) or
+ Gram-Schmidt procedure. {\\bf Default} is Gram-Schmidt except for parallel runs where
+ L\\"owdin orthogonalization is used with the conjugate-gradient scheme. With the
+ additional keyword {\\bf MATRIX} the L\\"owdin transformation matrix is written to a
+ file named LOWDIN\\_A.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.ORTHOGONALIZATION'))
+
+ x_cpmd_input_CPMD_ORTHOGONALIZATION_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword ORTHOGONALIZATION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.ORTHOGONALIZATION_options'))
+
+ x_cpmd_input_CPMD_ORTHOGONALIZATION_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword ORTHOGONALIZATION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.ORTHOGONALIZATION_parameters'))
+
+
+class x_cpmd_section_input_CPMD_PATH_INTEGRAL(MSection):
+ '''
+ Perform a {\\bf path integral molecular dynamics} calculation~\\cite{Marx94,Marx96}.
+ This keyword requires further input in the section \\&PIMD ... \\&END.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.PATH_INTEGRAL'))
+
+ x_cpmd_input_CPMD_PATH_INTEGRAL_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword PATH_INTEGRAL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.PATH_INTEGRAL_options'))
+
+ x_cpmd_input_CPMD_PATH_INTEGRAL_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword PATH_INTEGRAL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.PATH_INTEGRAL_parameters'))
+
+
+class x_cpmd_section_input_CPMD_PATH_MINIMIZATION(MSection):
+ '''
+ Perform a {\\bf mean free energy path} search~\\cite{Eijnden06}. This keyword requires
+ further input in the section \\&PATH ... \\&END.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.PATH_MINIMIZATION'))
+
+ x_cpmd_input_CPMD_PATH_MINIMIZATION_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword PATH_MINIMIZATION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.PATH_MINIMIZATION_options'))
+
+ x_cpmd_input_CPMD_PATH_MINIMIZATION_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword PATH_MINIMIZATION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.PATH_MINIMIZATION_parameters'))
+
+
+class x_cpmd_section_input_CPMD_PATH_SAMPLING(MSection):
+ '''
+ Use CPMD together with a reaction path sampling~\\cite{tps} program. This needs special
+ software. Note: this keyword has {\\em nothing} to do with path integral MD as
+ activated by the keyword PATH INTEGRAL and as specified in the section \\&PIMD ...
+ \\&END.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.PATH_SAMPLING'))
+
+ x_cpmd_input_CPMD_PATH_SAMPLING_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword PATH_SAMPLING.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.PATH_SAMPLING_options'))
+
+ x_cpmd_input_CPMD_PATH_SAMPLING_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword PATH_SAMPLING.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.PATH_SAMPLING_parameters'))
+
+
+class x_cpmd_section_input_CPMD_PCG(MSection):
+ '''
+ Use the method of {\\bf preconditioned conjugate gradients} for {\\bf optimization} of
+ the {\\bf wavefunction}. The fixed step length is controlled by the keywords
+ \\refkeyword{TIMESTEP ELECTRONS} and \\refkeyword{EMASS}. If the additional option {\\bf
+ MINIMIZE} is chosen, then additionally line searches are performed to improve the
+ preconditioning. The preconditioning is controlled by the keyword
+ \\refkeyword{HAMILTONIAN CUTOFF}. Optionally preconditioning can be disabled.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.PCG'))
+
+ x_cpmd_input_CPMD_PCG_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword PCG.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.PCG_options'))
+
+ x_cpmd_input_CPMD_PCG_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword PCG.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.PCG_parameters'))
+
+
+class x_cpmd_section_input_CPMD_PRFO_NSVIB(MSection):
+ '''
+ Perform a {\\bf vibrational analysis} every NSVIB P-RFO steps {\\bf on the fly}. This
+ option only works with the P-RFO and microiterative transition state search
+ algorithms. In case of microiterative TS search, only the reaction core is analyzed.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.PRFO_NSVIB'))
+
+ x_cpmd_input_CPMD_PRFO_NSVIB_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword PRFO_NSVIB.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.PRFO_NSVIB_options'))
+
+ x_cpmd_input_CPMD_PRFO_NSVIB_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword PRFO_NSVIB.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.PRFO_NSVIB_parameters'))
+
+
+class x_cpmd_section_input_CPMD_PRFO(MSection):
+ '''
+ Use the partitioned rational function optimizer (P-RFO) with a quasi-Newton method
+ for {\\bf optimization} of the {\\bf ionic positions}. For more informations,
+ see~\\cite{LSCAL}. The approximated Hessian is updated using the Powell
+ method~\\cite{Powell71}. This method is used to find {\\bf transition states} by {\\bf
+ following eigenmodes} of the approximated Hessian~\\cite{Banerjee85,LSCAL}. Only one
+ suboption is allowed per line and the respective parameter is read from the next line.
+ The suboption {\\bf PRJHES} does not take any parameter. If it is present, the
+ translational and rotational modes are removed from the Hessian. This is only
+ meaningful for conventional (not microiterative) transition state search. The
+ parameters mean: \\hfill\\smallskip {\\sl MODE}: \\hfill\\begin{minipage}[t]{9.6cm} Number
+ of the initial Hessian {\\bf eigenmode} to be followed. Default is 1 (lowest
+ eigenvalue). \\end{minipage} {\\sl MDLOCK:} \\hfill\\begin{minipage}[t]{9.6cm} {\\sl
+ MDLOCK=1} switches from a mode following algorithm to a {\\bf fixed eigenvector} to be
+ maximized. The default value of 0 ({\\bf mode following}) is recommended.
+ \\end{minipage} {\\sl TRUSTP:} \\hfill\\begin{minipage}[t]{9.6cm} Maximum and initial {\\bf
+ trust radius}. Default is 0.2 atomic units. \\end{minipage} {\\sl OMIN:}
+ \\hfill\\begin{minipage}[t]{9.6cm} This parameter is the minimum {\\bf overlap} between
+ the maximized mode of the previous step and the most overlapping eigenvector of the
+ current Hessian. The trust radius is reduced until this requirement is fulfilled. The
+ default is 0.5. \\end{minipage} {\\sl DISPLACEMENT:} \\hfill\\begin{minipage}[t]{9.6cm}
+ Finite-difference {\\bf displacement} for initial partial Hessian. The default is 0.02.
+ \\end{minipage} {\\sl HESSTYPE:} \\hfill\\begin{minipage}[t]{9.6cm} {\\bf Type} of initial
+ partial Hessian. 0: Finite-difference. 1: Taken from the full Hessian assuming a
+ block-diagonal form. See keyword \\refkeyword{HESSIAN}. The default is 0.
+ \\end{minipage} It can be useful to combine these keywords with the keywords
+ \\refkeyword{CONVERGENCE} ENERGY, \\refkeyword{RESTART} LSSTAT, \\refkeyword{RESTART}
+ PHESS, \\refkeyword{PRFO} NSVIB, \\refkeyword{PRINT} LSCAL ON and others.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.PRFO'))
+
+ x_cpmd_input_CPMD_PRFO_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword PRFO.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.PRFO_options'))
+
+ x_cpmd_input_CPMD_PRFO_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword PRFO.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.PRFO_parameters'))
+
+
+class x_cpmd_section_input_CPMD_PRINT(MSection):
+ '''
+ A {\\bf detailed output} is printed every {\\sl IPRINT} iterations. Either only
+ different contribution to the energy or in addition the atomic coordinates and the
+ forces are printed. {\\sl IPRINT} is read from the next line if the keywords {\\bf ON}
+ or {\\bf OFF} are not specified. {\\bf Default} is {\\bf only energies} after the first
+ step and at the end of the run. OFF switches the output off.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.PRINT'))
+
+ x_cpmd_input_CPMD_PRINT_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword PRINT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.PRINT_options'))
+
+ x_cpmd_input_CPMD_PRINT_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword PRINT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.PRINT_parameters'))
+
+
+class x_cpmd_section_input_CPMD_PRNGSEED(MSection):
+ '''
+ The seed for the random number generator is read as an integer number from the next
+ line.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.PRNGSEED'))
+
+ x_cpmd_input_CPMD_PRNGSEED_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword PRNGSEED.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.PRNGSEED_options'))
+
+ x_cpmd_input_CPMD_PRNGSEED_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword PRNGSEED.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.PRNGSEED_parameters'))
+
+
+class x_cpmd_section_input_CPMD_PROJECT(MSection):
+ '''
+ This keyword is controlling the calculation of the constraint force in optimization
+ runs.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.PROJECT'))
+
+ x_cpmd_input_CPMD_PROJECT_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword PROJECT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.PROJECT_options'))
+
+ x_cpmd_input_CPMD_PROJECT_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword PROJECT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.PROJECT_parameters'))
+
+
+class x_cpmd_section_input_CPMD_PROPAGATION_SPECTRA(MSection):
+ '''
+ Calculates the electronic absorption spectra using the TDDFT propagation of the Kohn-
+ Sham orbitals. Use the section \\&PTDDFT to define the parameters. Use this principal
+ keyword always with CAYLEY (in \\&CPMD). The program produces a file "dipole.dat" with
+ the time series of the variation of the dipole in x, y, and z directions. After
+ Fourier transform of this file one gets the desired absorption spectra. Typical
+ (minimal) input file (for the sections \\&CPMD and \\&PTDDFT) \\&CPMD PROPAGATION
+ SPECTRA RESTART WAVEFUNCTION COORDINATES LATEST CAYLEY \\&END \\&PTDDFT ACCURACY
+ 1.0D-8 N\\_CYCLES 100000 PROP\\_TSTEP 0.01 EXT\\_PULSE 1.D-5 PERT\\_DIRECTION 1
+ RESTART 2 \\&END The time step is specified by setting \\refkeyword{PROP-TSTEP}. The
+ total number of iteration is controlled by \\refkeyword{N-CYCLES}.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.PROPAGATION_SPECTRA'))
+
+ x_cpmd_input_CPMD_PROPAGATION_SPECTRA_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword PROPAGATION_SPECTRA.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.PROPAGATION_SPECTRA_options'))
+
+ x_cpmd_input_CPMD_PROPAGATION_SPECTRA_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword PROPAGATION_SPECTRA.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.PROPAGATION_SPECTRA_parameters'))
+
+
+class x_cpmd_section_input_CPMD_PROPERTIES(MSection):
+ '''
+ Calculate some properties. This keyword requires further input in the section \\&PROP
+ \\dots \\&END.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.PROPERTIES'))
+
+ x_cpmd_input_CPMD_PROPERTIES_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword PROPERTIES.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.PROPERTIES_options'))
+
+ x_cpmd_input_CPMD_PROPERTIES_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword PROPERTIES.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.PROPERTIES_parameters'))
+
+
+class x_cpmd_section_input_CPMD_QMMM(MSection):
+ '''
+ Activate the hybrid QM/MM code. This keyword requires further input in the section
+ \\&QMMM \\dots \\&END. The QM driver is the standard CPMD. An interface program ({\\bf
+ MM\\_Interface}) and a classic force field
+ (Gromos\\cite{gromos96}/Amber\\cite{amber7}-like) are needed to run the code in hybdrid
+ mode\\cite{qmmm02,qmmm03,qmmm04,qmmm05,qmmm06}. This code requires a {\\it special
+ licence} and is {\\bf not} included in the standard CPMD code. % FIXME: AK 2005/07/10 %
+ we should put a contact address or web page here. (see section~\\ref{sec:qmmm} for more
+ information on the available options and the input format).
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.QMMM'))
+
+ x_cpmd_input_CPMD_QMMM_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword QMMM.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.QMMM_options'))
+
+ x_cpmd_input_CPMD_QMMM_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword QMMM.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.QMMM_parameters'))
+
+
+class x_cpmd_section_input_CPMD_QUENCH(MSection):
+ '''
+ The {\\bf velocities} of the {\\bf ions}, {\\bf wavefunctions} or the {\\bf cell} are set
+ to zero at the beginning of a run. With the option {\\bf BO} the wavefunctions are
+ converged at the beginning of the MD run.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.QUENCH'))
+
+ x_cpmd_input_CPMD_QUENCH_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword QUENCH.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.QUENCH_options'))
+
+ x_cpmd_input_CPMD_QUENCH_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword QUENCH.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.QUENCH_parameters'))
+
+
+class x_cpmd_section_input_CPMD_RANDOMIZE(MSection):
+ '''
+ The {\\bf ionic positions} or the {\\bf wavefunction} or the {\\bf cell parameters} are
+ {\\bf randomly displaced} at the beginning of a run. The maximal amplitude of the
+ displacement is read from the next line.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.RANDOMIZE'))
+
+ x_cpmd_input_CPMD_RANDOMIZE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword RANDOMIZE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.RANDOMIZE_options'))
+
+ x_cpmd_input_CPMD_RANDOMIZE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword RANDOMIZE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.RANDOMIZE_parameters'))
+
+
+class x_cpmd_section_input_CPMD_RATTLE(MSection):
+ '''
+ This option can be used to set the maximum number of iterations and the tolerance for
+ the {\\bf iterative orthogonalization}. These two numbers are read from the next line.
+ {\\bf Defaults} are 30 and $10^{-6}$.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.RATTLE'))
+
+ x_cpmd_input_CPMD_RATTLE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword RATTLE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.RATTLE_options'))
+
+ x_cpmd_input_CPMD_RATTLE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword RATTLE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.RATTLE_parameters'))
+
+
+class x_cpmd_section_input_CPMD_REAL_SPACE_WFN_KEEP(MSection):
+ '''
+ The real space wavefunctions are kept in memory for later reuse. This minimizes the
+ number of Fourier transforms and can result in a significant speedup at the expense of
+ a larger memory use. With the option {\\bf SIZE} the maximum available memory for the
+ storage of wavefunctions is read from the next line (in MBytes). The program stores as
+ many wavefunctions as possible within the given memory allocation.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.REAL_SPACE_WFN_KEEP'))
+
+ x_cpmd_input_CPMD_REAL_SPACE_WFN_KEEP_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword REAL_SPACE_WFN_KEEP.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.REAL_SPACE_WFN_KEEP_options'))
+
+ x_cpmd_input_CPMD_REAL_SPACE_WFN_KEEP_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword REAL_SPACE_WFN_KEEP.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.REAL_SPACE_WFN_KEEP_parameters'))
+
+
+class x_cpmd_section_input_CPMD_RESCALE_OLD_VELOCITIES(MSection):
+ '''
+ Rescale {\\bf ionic} velocities after \\refkeyword{RESTART} to the temperature specified
+ by either \\refkeyword{TEMPERATURE}, \\refkeyword{TEMPCONTROL} {\\bf IONS}, or
+ \\refkeyword{NOSE} {\\bf IONS}. Useful if the type of ionic thermostatting is changed,
+ (do not use RESTART NOSEP in this case). Note only for path integral runs: the
+ scaling is only applied to the first (centroid) replica.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.RESCALE_OLD_VELOCITIES'))
+
+ x_cpmd_input_CPMD_RESCALE_OLD_VELOCITIES_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword RESCALE_OLD_VELOCITIES.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.RESCALE_OLD_VELOCITIES_options'))
+
+ x_cpmd_input_CPMD_RESCALE_OLD_VELOCITIES_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword RESCALE_OLD_VELOCITIES.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.RESCALE_OLD_VELOCITIES_parameters'))
+
+
+class x_cpmd_section_input_CPMD_RESTART(MSection):
+ '''
+ This keyword controls what data is read (at the beginning) from the file RESTART.x.
+ {\\bf Warning:} You can only read data that has been previously written into the
+ RESTART-file. A list of different {\\it OPTIONS}\\ can be specified. List of valid
+ options:
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.RESTART'))
+
+ x_cpmd_input_CPMD_RESTART_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword RESTART.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.RESTART_options'))
+
+ x_cpmd_input_CPMD_RESTART_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword RESTART.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.RESTART_parameters'))
+
+
+class x_cpmd_section_input_CPMD_RESTFILE(MSection):
+ '''
+ The number of distinct \\refkeyword{RESTART} files generated during CPMD runs is read
+ from the next line. The restart files are written in turn. {\\bf Default is 1}. If you
+ specify e.g.~3, then the files RESTART.1, RESTART.2, RESTART.3 are used in rotation.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.RESTFILE'))
+
+ x_cpmd_input_CPMD_RESTFILE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword RESTFILE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.RESTFILE_options'))
+
+ x_cpmd_input_CPMD_RESTFILE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword RESTFILE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.RESTFILE_parameters'))
+
+
+class x_cpmd_section_input_CPMD_REVERSE_VELOCITIES(MSection):
+ '''
+ Reverse the ionic and electronic (if applicable) velocities after the initial setup of
+ an MD run. This way one can, e.g., go ``backwards'' from a given \\refkeyword{RESTART}
+ to improve sampling of a given MD ``path''.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.REVERSE_VELOCITIES'))
+
+ x_cpmd_input_CPMD_REVERSE_VELOCITIES_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword REVERSE_VELOCITIES.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.REVERSE_VELOCITIES_options'))
+
+ x_cpmd_input_CPMD_REVERSE_VELOCITIES_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword REVERSE_VELOCITIES.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.REVERSE_VELOCITIES_parameters'))
+
+
+class x_cpmd_section_input_CPMD_RHOOUT(MSection):
+ '''
+ {\\bf Store} the {\\bf density} at the end of the run on file {\\em DENSITY}. If the
+ keyword BANDS is defined then on the following lines the number of bands (or orbitals)
+ to be plotted and their index (starting from 1) have to be given. If the position
+ specification is a negative number, then the wavefunction instead of the density is
+ written. Each band is stored on its own file {\\em DENSITY.num}. For spin polarized
+ calculations besides the total density also the spin density is stored on the file
+ {\\em SPINDEN}. The following example will request output of the orbitals or bands
+ number 5, 7, and 8 as wavefunctions:
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.RHOOUT'))
+
+ x_cpmd_input_CPMD_RHOOUT_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword RHOOUT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.RHOOUT_options'))
+
+ x_cpmd_input_CPMD_RHOOUT_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword RHOOUT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.RHOOUT_parameters'))
+
+
+class x_cpmd_section_input_CPMD_ROKS(MSection):
+ '''
+ Calculates the first excited state using Restricted Open-shell Kohn-Sham
+ theory~\\cite{Frank98}. By default, the singlet state is calculated using the
+ delocalized variant of the modified Goedecker-Umrigar scheme, which is supposed to
+ work in most cases. That is, for doing a ROKS simulation, it is usually sufficient to
+ just include this keyword in the CPMD section (instead of using the
+ \\refspekeyword{LSE}{LOW SPIN EXCITATION} input). See \\ref{hints:roks} for further
+ information.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.ROKS'))
+
+ x_cpmd_input_CPMD_ROKS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword ROKS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.ROKS_options'))
+
+ x_cpmd_input_CPMD_ROKS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword ROKS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.ROKS_parameters'))
+
+
+class x_cpmd_section_input_CPMD_SCALED_MASSES(MSection):
+ '''
+ Switches the usage of g-vector dependent masses on/off. The number of shells included
+ in the analytic integration is controlled with the keyword {\\bf HAMILTONIAN CUTOFF}.
+ By {\\bf default} this option is switched {\\bf off}.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.SCALED_MASSES'))
+
+ x_cpmd_input_CPMD_SCALED_MASSES_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword SCALED_MASSES.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.SCALED_MASSES_options'))
+
+ x_cpmd_input_CPMD_SCALED_MASSES_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword SCALED_MASSES.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.SCALED_MASSES_parameters'))
+
+
+class x_cpmd_section_input_CPMD_SHIFT_POTENTIAL(MSection):
+ '''
+ After this keyword, useful in hamiltonian diagonalization, the shift value $V_{\\rm
+ shift}$ must be provided in the next line. This option is used in the Davidson
+ diagonalization subroutine and shifts rigidly the total electronic potential as
+ $V_{\\rm pot}({\\bf r}) \\to V_{\\rm pot}({\\bf r})+V_{\\rm shift}$ then it is subtracted
+ again at the end of the main loop, restoring back the original $V_{\\rm pot}({\\bf r})$
+ that remains basically unaffected once that the calculation is completed.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.SHIFT_POTENTIAL'))
+
+ x_cpmd_input_CPMD_SHIFT_POTENTIAL_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword SHIFT_POTENTIAL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.SHIFT_POTENTIAL_options'))
+
+ x_cpmd_input_CPMD_SHIFT_POTENTIAL_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword SHIFT_POTENTIAL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.SHIFT_POTENTIAL_parameters'))
+
+
+class x_cpmd_section_input_CPMD_SPLINE(MSection):
+ '''
+ This option controls the generation of the pseudopotential functions in g-space. All
+ pseudopotential functions are first initialized on a evenly spaced grid in g-space and
+ then calculated at the needed positions with a spline interpolation. The number of
+ spline points is read from the next line when {\\bf POINTS} is specified. ( The {\\bf
+ default} number is {\\bf 5000}.) For calculations with the small cutoffs typically used
+ together with Vanderbilt PP a much smaller value, like 1500 or 2000, is sufficient.
+ In addition it is possible to keep the Q-functions of the Vanderbilt pseudopotentials
+ on the spline grid during the whole calculation and do the interpolation whenever
+ needed. This option may be useful to save time during the initialization phase and
+ memory in the case of Vanderbilt pseudopotentials when the number of shells is not
+ much smaller than the total number of plane waves, i.e. for all cell symmetries except
+ simple cubic and fcc.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.SPLINE'))
+
+ x_cpmd_input_CPMD_SPLINE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword SPLINE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.SPLINE_options'))
+
+ x_cpmd_input_CPMD_SPLINE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword SPLINE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.SPLINE_parameters'))
+
+
+class x_cpmd_section_input_CPMD_SSIC(MSection):
+ '''
+ Apply an {\\it ad hoc} Self Interaction Correction (SIC) to the ordinary DFT
+ calculation expressed in terms of total energy as \\begin{equation*} E^{\\rm tot}-a\\cdot
+ E_H[m]- b\\cdot E_{xc}[m, 0] \\end{equation*} where $m({\\bf x}) = \\rho_\\alpha({\\bf
+ x})-\\rho_\\beta({\\bf x})$. The value of $a$ must be supplied in the next line, while in
+ the present implementation $b$ is not required, being the optimal values $a=0.2$ and
+ $b=0.0$ according to Ref.~\\cite{SSIC}. These are assumed as default values although it
+ is not always the case \\cite{dna_sic}. Note that if you select negative $\\{a, b \\}$
+ parameters, the signs in the equation above will be reversed. The Hartree electronic
+ potential is changed accordingly as $V_H[\\rho] \\to V_H[\\rho] \\pm a\\cdot V_{\\rm
+ SIC}[m]$, being \\begin{equation*} V_{\\rm SIC}[m]=\\frac{\\delta E_H[m]}{\\delta m({\\bf
+ x})} \\end{equation*} where the sign is $+$ for $\\alpha$ spin and $-$ for $\\beta$ spin
+ components, respectively. Be aware that this keyword should be used together with
+ $LSD$ (set by default).
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.SSIC'))
+
+ x_cpmd_input_CPMD_SSIC_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword SSIC.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.SSIC_options'))
+
+ x_cpmd_input_CPMD_SSIC_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword SSIC.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.SSIC_parameters'))
+
+
+class x_cpmd_section_input_CPMD_STEEPEST_DESCENT(MSection):
+ '''
+ NOPRECONDITIONING works only for electrons and LINE only for ions. Use the method of
+ {\\bf steepest descent} for the {\\bf optimization} of wavefunction and/or atomic
+ positions and/or cell. If both options are specified in a geometry optimization run, a
+ simultaneous optimization is performed. Preconditioning of electron masses (scaled
+ masses) is used by default. The preconditioning is controlled by the keyword {\\bf
+ HAMILTONIAN CUTOFF}. Optionally preconditioning can be disabled. For ions
+ optimization, the steplength is controlled by the keywords {\\bf TIMESTEP} and {\\bf
+ EMASS}.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.STEEPEST_DESCENT'))
+
+ x_cpmd_input_CPMD_STEEPEST_DESCENT_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword STEEPEST_DESCENT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.STEEPEST_DESCENT_options'))
+
+ x_cpmd_input_CPMD_STEEPEST_DESCENT_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword STEEPEST_DESCENT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.STEEPEST_DESCENT_parameters'))
+
+
+class x_cpmd_section_input_CPMD_STRUCTURE(MSection):
+ '''
+ Print {\\bf structure information} at the end of the run. Bonds, angles and dihedral
+ angles can be printed. Dihedral angles are defined between 0 and 180 degrees. This
+ might change in the future. If the option {\\bf SELECT} is used the output is
+ restricted to a set of atoms. The number of atoms and a list of the selected atoms has
+ to be given on the next lines.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.STRUCTURE'))
+
+ x_cpmd_input_CPMD_STRUCTURE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword STRUCTURE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.STRUCTURE_options'))
+
+ x_cpmd_input_CPMD_STRUCTURE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword STRUCTURE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.STRUCTURE_parameters'))
+
+
+class x_cpmd_section_input_CPMD_SUBTRACT(MSection):
+ '''
+ If COMVEL is selected, the total momentum of the system is removed, if ROTVEL is
+ selected the global angular momentum of the system is removed. Both options can be
+ used separately and simultaneously. The subtraction is done each {\\bf ncomv} or {\\bf
+ nrotv} steps, where the value is read in the next line. If this key is activated but
+ no number provided, the {\\bf default} is $10000$ steps. {\\bf Note}: The use of these
+ keywords is strongly recommended for long runs (e.g. $t>10$ ps) and/or low density
+ systems (e.g. isolated molecules, gas phase \\& Co.). Otherwise the whole system will
+ start to translate and/or rotate toward a (random) direction with increasing speed and
+ spinning. The ``relative'' translation within the system slows down correspondingly
+ and thus the system effectively cools down. As a consequence dynamic properties, like
+ self-diffusion coefficients will be wrong. This option should not be used for
+ systems, where some atoms are kept at fixed positions, e.g. slab configurations. Here
+ the center of mass may (or should) move. Due to the interactions with the fixed atoms,
+ a drift of the whole system should be much reduced, anyways. {\\bf Note}: since the
+ subtracted kinetic energy is put back into the system by simple rescaling of the ionic
+ velocities, these options is not fully compatible with \\refkeyword{NOSE} thermostats.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.SUBTRACT'))
+
+ x_cpmd_input_CPMD_SUBTRACT_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword SUBTRACT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.SUBTRACT_options'))
+
+ x_cpmd_input_CPMD_SUBTRACT_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword SUBTRACT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.SUBTRACT_parameters'))
+
+
+class x_cpmd_section_input_CPMD_SURFACE_HOPPING(MSection):
+ '''
+ Nonadiabatic dynamics involving the ground state and a \\refkeyword{ROKS} excited
+ state\\cite{surfhop}. Do NOT use this keyword together with \\refkeyword{T-SHTDDFT},
+ which invokes the surface hopping MD scheme based on TDDFT~\\cite{TDDFT-SH} (see
+ \\refkeyword{T-SHTDDFT}).
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.SURFACE_HOPPING'))
+
+ x_cpmd_input_CPMD_SURFACE_HOPPING_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword SURFACE_HOPPING.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.SURFACE_HOPPING_options'))
+
+ x_cpmd_input_CPMD_SURFACE_HOPPING_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword SURFACE_HOPPING.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.SURFACE_HOPPING_parameters'))
+
+
+class x_cpmd_section_input_CPMD_TDDFT(MSection):
+ '''
+ Calculate the energy according to TDDFT. This keyword can be used together with
+ \\refkeyword{OPTIMIZE GEOMETRY} or \\refkeyword{MOLECULAR DYNAMICS} BO. Use the \\&TDDFT
+ section to set parameters for the calculation. This keyword requires
+ \\refkeyword{RESTART} LINRES.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.TDDFT'))
+
+ x_cpmd_input_CPMD_TDDFT_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword TDDFT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.TDDFT_options'))
+
+ x_cpmd_input_CPMD_TDDFT_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword TDDFT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.TDDFT_parameters'))
+
+
+class x_cpmd_section_input_CPMD_TEMPCONTROL(MSection):
+ '''
+ The {\\bf temperature} of the {\\bf ions} in Kelvin or the {\\bf fictitious kinetic
+ energy} of the {\\bf electrons} in atomic units or the {\\bf kinetic energy} of the {\\bf
+ cell} in atomic units (?) is controlled by scaling. The {\\bf target} temperature and
+ the {\\bf tolerance} for the ions or the target kinetic energy and the tolerance for
+ the electrons or the cell are read from the next line. As a gentler alternative you
+ may want to try the \\refkeyword{BERENDSEN} scheme instead.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.TEMPCONTROL'))
+
+ x_cpmd_input_CPMD_TEMPCONTROL_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword TEMPCONTROL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.TEMPCONTROL_options'))
+
+ x_cpmd_input_CPMD_TEMPCONTROL_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword TEMPCONTROL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.TEMPCONTROL_parameters'))
+
+
+class x_cpmd_section_input_CPMD_TEMPERATURE_ELECTRON(MSection):
+ '''
+ The {\\bf electronic temperature} is read from the next line. {\\bf Default} is $1000$K.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.TEMPERATURE_ELECTRON'))
+
+ x_cpmd_input_CPMD_TEMPERATURE_ELECTRON_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword TEMPERATURE_ELECTRON.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.TEMPERATURE_ELECTRON_options'))
+
+ x_cpmd_input_CPMD_TEMPERATURE_ELECTRON_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword TEMPERATURE_ELECTRON.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.TEMPERATURE_ELECTRON_parameters'))
+
+
+class x_cpmd_section_input_CPMD_TEMPERATURE(MSection):
+ '''
+ The {\\bf initial temperature} in Kelvin of the {\\bf system} is read from the next
+ line. With the additional keyword {\\bf RAMP} the temperature can be linearly ramped to
+ a target value and two more numbers are read, the ramping target temperature in Kelvin
+ and the ramping speed in Kelvin per atomic time unit (to get the change per timestep
+ you have to multiply it with the value of \\refkeyword{TIMESTEP}). Note that this
+ ramping affects the target temperatures for \\refkeyword{TEMPCONTROL},
+ \\refkeyword{BERENDSEN} and the global \\refkeyword{NOSE} thermostats.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.TEMPERATURE'))
+
+ x_cpmd_input_CPMD_TEMPERATURE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword TEMPERATURE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.TEMPERATURE_options'))
+
+ x_cpmd_input_CPMD_TEMPERATURE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword TEMPERATURE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.TEMPERATURE_parameters'))
+
+
+class x_cpmd_section_input_CPMD_TIMESTEP_ELECTRONS(MSection):
+ '''
+ The time step for electron dynamics in atomic units is read from the next line. This
+ is can be used to tweak the convergence behavior of the wavefunction optimization in
+ Born-Oppenheimer dynamics, where the default time step may be too large. see, e.g.
+ \\refkeyword{PCG}
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.TIMESTEP_ELECTRONS'))
+
+ x_cpmd_input_CPMD_TIMESTEP_ELECTRONS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword TIMESTEP_ELECTRONS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.TIMESTEP_ELECTRONS_options'))
+
+ x_cpmd_input_CPMD_TIMESTEP_ELECTRONS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword TIMESTEP_ELECTRONS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.TIMESTEP_ELECTRONS_parameters'))
+
+
+class x_cpmd_section_input_CPMD_TIMESTEP_IONS(MSection):
+ '''
+ The time step in atomic units is read from the next line.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.TIMESTEP_IONS'))
+
+ x_cpmd_input_CPMD_TIMESTEP_IONS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword TIMESTEP_IONS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.TIMESTEP_IONS_options'))
+
+ x_cpmd_input_CPMD_TIMESTEP_IONS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword TIMESTEP_IONS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.TIMESTEP_IONS_parameters'))
+
+
+class x_cpmd_section_input_CPMD_TIMESTEP(MSection):
+ '''
+ The time step in atomic units is read from the next line. {\\bf Default} is a time
+ step of {\\bf 5 a.u.} ($1\\, a.u. = 0.0241888428$ fs).
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.TIMESTEP'))
+
+ x_cpmd_input_CPMD_TIMESTEP_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword TIMESTEP.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.TIMESTEP_options'))
+
+ x_cpmd_input_CPMD_TIMESTEP_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword TIMESTEP.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.TIMESTEP_parameters'))
+
+
+class x_cpmd_section_input_CPMD_TRACE(MSection):
+ '''
+ Activate the tracing of the procedures. {\\sl ALL} specifies that all the mpi tasks are
+ traced. {\\sl ALL} specifies that only the master is traced.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.TRACE'))
+
+ x_cpmd_input_CPMD_TRACE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword TRACE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.TRACE_options'))
+
+ x_cpmd_input_CPMD_TRACE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword TRACE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.TRACE_parameters'))
+
+
+class x_cpmd_section_input_CPMD_TRAJECTORY(MSection):
+ '''
+ Store the atomic positions, velocities and optionally forces at every {\\em NTRAJ} time
+ step on file {\\em TRAJECTORY}. This is the {\\bf default for MD runs}. With the
+ additional keyword XYZ the trajectory is also writthen in xyz-format on the file {\\em
+ TRAJEC.xyz}, similarly with the additional keyword DCD a trajectory in dcd-format
+ (binary and single precision, as used by CHARMM, X-PLOR and other programs) is written
+ on the file {\\rm TRAJEC.dcd}. If the keyword SAMPLE is given {\\em NTRAJ} is read from
+ the next line, otherwise the default value for {\\em NTRAJ} is $1$. A negative value of
+ {\\em NTRAJ} will disable output of the {\\em TRAJECTORY} file, but e.g. {TRAJEC.xyz}
+ will still be written every {\\em -NTRAJ} steps. A value of 0 for {\\em NTRAJ} will
+ disable writing of the trajectory files alltogether. The TRAJECTORY file is written
+ in binary format if the keyword BINARY is present. If FORCES is specified also the
+ forces are written together with the positions and velocities into the file
+ FTRAJECTORY. It is possible to store the data of a subset of atoms by specifying the
+ suboption RANGE, the smallest and largest index of atoms is read from the next line.
+ If both, SAMPLE and RANGE are given, the RANGE parameters have to come before the
+ SAMPLE parameter.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.TRAJECTORY'))
+
+ x_cpmd_input_CPMD_TRAJECTORY_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword TRAJECTORY.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.TRAJECTORY_options'))
+
+ x_cpmd_input_CPMD_TRAJECTORY_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword TRAJECTORY.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.TRAJECTORY_parameters'))
+
+
+class x_cpmd_section_input_CPMD_TROTTER_FACTORIZATION_OFF(MSection):
+ '''
+ Do not use Trotter factorization to calculate free energy functional. Remark: Place
+ this keywords only after FREE ENERGY FUNCTIO\\-NAL; before it has no effect. Note: this
+ keyword has {\\em nothing} to do with path integral MD as activated by the keyword PATH
+ INTEGRAL and as specified in the section \\&PIMD ... \\&END.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.TROTTER_FACTORIZATION_OFF'))
+
+ x_cpmd_input_CPMD_TROTTER_FACTORIZATION_OFF_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword TROTTER_FACTORIZATION_OFF.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.TROTTER_FACTORIZATION_OFF_options'))
+
+ x_cpmd_input_CPMD_TROTTER_FACTORIZATION_OFF_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword TROTTER_FACTORIZATION_OFF.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.TROTTER_FACTORIZATION_OFF_parameters'))
+
+
+class x_cpmd_section_input_CPMD_TROTTER_FACTOR(MSection):
+ '''
+ Solve $e^{-H/k_BT}$ directly using {\\bf Trotter approximation} $\\left( e^{-pH} \\simeq
+ e^{-pK/2}e^{-pV}e^{-pK/2}\\right)$. The Trotter approximation is twice as fast. The
+ Trotter factor is read from the next line (typically 0.001 is very accurate).
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.TROTTER_FACTOR'))
+
+ x_cpmd_input_CPMD_TROTTER_FACTOR_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword TROTTER_FACTOR.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.TROTTER_FACTOR_options'))
+
+ x_cpmd_input_CPMD_TROTTER_FACTOR_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword TROTTER_FACTOR.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.TROTTER_FACTOR_parameters'))
+
+
+class x_cpmd_section_input_CPMD_VDW_CORRECTION(MSection):
+ '''
+ An empirical van der Waals correction scheme is applied to pairs of atom types
+ specified with this keyword. This activates reading the corresponding parameters from
+ the \\&VDW ... \\& END in which you have to specify all the VDW parameters between the
+ opening and closing section keywords EMPIRICAL CORRECTION and END EMPIRICAL
+ CORRECTION. Note that the two possible vdW options, EMPIRICAL CORRECTION and WANNIER
+ CORRECTION are mutually exclusive. See \\refkeyword{VDW PARAMETERS} for more details.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.VDW_CORRECTION'))
+
+ x_cpmd_input_CPMD_VDW_CORRECTION_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword VDW_CORRECTION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.VDW_CORRECTION_options'))
+
+ x_cpmd_input_CPMD_VDW_CORRECTION_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword VDW_CORRECTION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.VDW_CORRECTION_parameters'))
+
+
+class x_cpmd_section_input_CPMD_VDW_WANNIER(MSection):
+ '''
+ A first-principle van der Waals correction scheme \\cite{psil1,psil2} is applied to
+ selected groups of atoms on which maximally localized Wannier functions (WF) and
+ centers (WFC) have been previously computed. The file WANNIER-CENTER generated upon
+ WFC calculation must be present. This activates the reading procedure of the
+ corresponding parameters from the \\&VDW ... \\&END section.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.VDW_WANNIER'))
+
+ x_cpmd_input_CPMD_VDW_WANNIER_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword VDW_WANNIER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.VDW_WANNIER_options'))
+
+ x_cpmd_input_CPMD_VDW_WANNIER_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword VDW_WANNIER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.VDW_WANNIER_parameters'))
+
+
+class x_cpmd_section_input_CPMD_VGFACTOR(MSection):
+ '''
+ For \\refkeyword{CDFT} runs read the inverse of the gradient optimiser step size
+ ($1/dx$) from the next line. The standard value of \\defaultvalue{10.0} should be fine
+ in most situations.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.VGFACTOR'))
+
+ x_cpmd_input_CPMD_VGFACTOR_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword VGFACTOR.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.VGFACTOR_options'))
+
+ x_cpmd_input_CPMD_VGFACTOR_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword VGFACTOR.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.VGFACTOR_parameters'))
+
+
+class x_cpmd_section_input_CPMD_VIBRATIONAL_ANALYSIS(MSection):
+ '''
+ Calculate harmonic frequencies by finite differences of first derivatives {\\bf (FD)}
+ (see also keyword \\refkeyword{FINITE DIFFERENCES}), by {\\bf linear response} to ionic
+ displacements {\\bf (LR)} or from a {\\bf pre-calculated} Hessian {\\bf (IN)}. K-point
+ sampling is currently possible using finite differences. If the option GAUSS is
+ specified, additional output is written on the file {\\em VIB1.log} which contains the
+ modes in a style similar to GAUSSIAN 98 output. This file can be read in and
+ visualized with programs like MOLDEN or MOLEKEL. The option SAMPLE reads an integer
+ from the next line. If this number is 2 an additional file {\\em VIB2.log} containing
+ the lowest modes is written. The {\\bf default} value is 1. If the option ACLIMAX is
+ specified, additional output is written on the file VIB.aclimax which contains the
+ modes in a style readable by aClimax (\\htref{http://www.isis.rl.ac.uk/molecularspectro
+ scopy/aclimax/}{http://www.isis.rl.ac.uk/molecularspectroscopy/aclimax/}). If a
+ section {\\bf \\&PROP} is present with the keyword \\refkeyword{DIPOLE MOMENT}[BERRY] or
+ \\refkeyword{DIPOLE MOMENT}[RS], the Born charge tensor is calculated on the fly. See
+ also the block \\&LINRES ... \\&END and the keywords \\refkeyword{RESTART} PHESS and
+ \\refkeyword{HESSIAN} \\{DISCO,SCHLEGEL,UNIT\\} PARTIAL.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.VIBRATIONAL_ANALYSIS'))
+
+ x_cpmd_input_CPMD_VIBRATIONAL_ANALYSIS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword VIBRATIONAL_ANALYSIS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.VIBRATIONAL_ANALYSIS_options'))
+
+ x_cpmd_input_CPMD_VIBRATIONAL_ANALYSIS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword VIBRATIONAL_ANALYSIS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.VIBRATIONAL_ANALYSIS_parameters'))
+
+
+class x_cpmd_section_input_CPMD_VMIRROR(MSection):
+ '''
+ For \\refkeyword{CDFT} HDA runs initialise $V$ for the second state as the negative
+ final $V$ value of the first state. Useful in symmetric systems.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.VMIRROR'))
+
+ x_cpmd_input_CPMD_VMIRROR_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword VMIRROR.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.VMIRROR_options'))
+
+ x_cpmd_input_CPMD_VMIRROR_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword VMIRROR.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.VMIRROR_parameters'))
+
+
+class x_cpmd_section_input_CPMD_WANNIER_DOS(MSection):
+ '''
+ Outputs the projected density of states of the Wannier orbitals (file WANNIER\\_DOS)
+ and the KS hamiltonian in the Wannier states representation (file WANNIER\\_HAM). When
+ running \\refkeyword{MOLECULAR DYNAMICS} CP the files WANNIER\\_DOS and WANNIER\\_HAM
+ solely written at the last step.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.WANNIER_DOS'))
+
+ x_cpmd_input_CPMD_WANNIER_DOS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword WANNIER_DOS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.WANNIER_DOS_options'))
+
+ x_cpmd_input_CPMD_WANNIER_DOS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword WANNIER_DOS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.WANNIER_DOS_parameters'))
+
+
+class x_cpmd_section_input_CPMD_WANNIER_MOLECULAR(MSection):
+ '''
+ Generates effective molecular orbitals from the Wannier representation. It first
+ attributes Wannier orbitals to molecules and then diagonalizes by molecular blocks the
+ KS Hamiltonian. Does not work with \\refkeyword{MOLECULAR DYNAMICS} CP.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.WANNIER_MOLECULAR'))
+
+ x_cpmd_input_CPMD_WANNIER_MOLECULAR_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword WANNIER_MOLECULAR.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.WANNIER_MOLECULAR_options'))
+
+ x_cpmd_input_CPMD_WANNIER_MOLECULAR_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword WANNIER_MOLECULAR.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.WANNIER_MOLECULAR_parameters'))
+
+
+class x_cpmd_section_input_CPMD_WANNIER_NPROC(MSection):
+ '''
+ Set the number of mpi tasks to be used for localization. Default is to use all the
+ tasks avalable. The number of tasks is read from the next line and shall be a divisor
+ of the number of tasks in a parallel run.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.WANNIER_NPROC'))
+
+ x_cpmd_input_CPMD_WANNIER_NPROC_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword WANNIER_NPROC.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.WANNIER_NPROC_options'))
+
+ x_cpmd_input_CPMD_WANNIER_NPROC_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword WANNIER_NPROC.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.WANNIER_NPROC_parameters'))
+
+
+class x_cpmd_section_input_CPMD_WANNIER_OPTIMIZATION(MSection):
+ '''
+ Use steepest descent or Jacobi rotation method for the orbital localization. Default
+ are Jacobi rotations.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.WANNIER_OPTIMIZATION'))
+
+ x_cpmd_input_CPMD_WANNIER_OPTIMIZATION_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword WANNIER_OPTIMIZATION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.WANNIER_OPTIMIZATION_options'))
+
+ x_cpmd_input_CPMD_WANNIER_OPTIMIZATION_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword WANNIER_OPTIMIZATION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.WANNIER_OPTIMIZATION_parameters'))
+
+
+class x_cpmd_section_input_CPMD_WANNIER_PARAMETER(MSection):
+ '''
+ {\\sl W\\_STEP, W\\_EPS, W\\_RAN, W\\_MAXS} are read from the next line. {\\sl W\\_STEP} is
+ the step size of the steepest descent algorithm used in the optimization procedure
+ (default value 0.1). {\\sl W\\_EPS} the convergence criteria for the gradient (default
+ value $1.e-7$). {\\sl W\\_RAN} the amplitude for the initial random rotation of the
+ states (default value 0.0). {\\sl W\\_MAXS} is the maximum steps allowed in the
+ optimization (default value 200).
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.WANNIER_PARAMETER'))
+
+ x_cpmd_input_CPMD_WANNIER_PARAMETER_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword WANNIER_PARAMETER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.WANNIER_PARAMETER_options'))
+
+ x_cpmd_input_CPMD_WANNIER_PARAMETER_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword WANNIER_PARAMETER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.WANNIER_PARAMETER_parameters'))
+
+
+class x_cpmd_section_input_CPMD_WANNIER_REFERENCE(MSection):
+ '''
+ The vector {\\sl W\\_REF} is read from the next line, which consists of 3 coordinates
+ $x, y, z$. These are assumed as the origin for the WFCs positions and related ionic
+ coordinates (i.e. ${\\bf R}_I \\to {\\bf R}_I-(x, y, z)$). The default value is the
+ center of the supercell, if \\refkeyword{CENTER MOLECULE} keyword is active (Note, that
+ this is implicitely turned on, for calculations with \\refkeyword{SYMMETRY} 0).
+ Otherwise it is set to (0,0,0), which is usually not the center of the box. In order
+ to get the best results displaying the IONS+CENTERS.xyz file this parameter should be
+ set explicitly.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.WANNIER_REFERENCE'))
+
+ x_cpmd_input_CPMD_WANNIER_REFERENCE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword WANNIER_REFERENCE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.WANNIER_REFERENCE_options'))
+
+ x_cpmd_input_CPMD_WANNIER_REFERENCE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword WANNIER_REFERENCE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.WANNIER_REFERENCE_parameters'))
+
+
+class x_cpmd_section_input_CPMD_WANNIER_SERIAL(MSection):
+ '''
+ Requests that the calculation of Wannier functions is performed using the serial code,
+ even in parallel runs.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.WANNIER_SERIAL'))
+
+ x_cpmd_input_CPMD_WANNIER_SERIAL_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword WANNIER_SERIAL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.WANNIER_SERIAL_options'))
+
+ x_cpmd_input_CPMD_WANNIER_SERIAL_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword WANNIER_SERIAL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.WANNIER_SERIAL_parameters'))
+
+
+class x_cpmd_section_input_CPMD_WANNIER_TYPE(MSection):
+ '''
+ Indicates the type of Wannier functions. Vanderbilt type is the default.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.WANNIER_TYPE'))
+
+ x_cpmd_input_CPMD_WANNIER_TYPE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword WANNIER_TYPE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.WANNIER_TYPE_options'))
+
+ x_cpmd_input_CPMD_WANNIER_TYPE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword WANNIER_TYPE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.WANNIER_TYPE_parameters'))
+
+
+class x_cpmd_section_input_CPMD_WANNIER_WFNOUT(MSection):
+ '''
+ Controls the printing of Wannier functions. Either all or only some of the functions
+ can be printed. This will be done at the end of each calculation of Wannier functions.
+ For {\\bf PARTIAL} output you have to give the indices of the first and the last
+ wannier function to print; the {\\em LIST} directive follows the syntax of
+ \\refkeyword{RHOOUT} {\\em BANDS}.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.WANNIER_WFNOUT'))
+
+ x_cpmd_input_CPMD_WANNIER_WFNOUT_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword WANNIER_WFNOUT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.WANNIER_WFNOUT_options'))
+
+ x_cpmd_input_CPMD_WANNIER_WFNOUT_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword WANNIER_WFNOUT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.WANNIER_WFNOUT_parameters'))
+
+
+class x_cpmd_section_input_CPMD_WOUT(MSection):
+ '''
+ Controls the printing of the CDFT weight(s). If the keyword FULL is set the full
+ weight is written out in the form of a density to WEIGHT-(suff), where (suff) is
+ defined by the kind of the CDFT job. (suff)=WFOPT for single point calculations, while
+ for geometry optimisations and MD two weights are written, (suff)=INIT at the
+ beginning and (suff)=FINAL for the last step. If FULL is not set write out a slice of
+ the weight in gnuplot readable form to WEIGHT-(suff).dat. Parameters WSLICE and WSTEP
+ are read from the next line. WSLICE \\defaultvalue{0.5} is if larger than zero the z
+ coordinate of the x-y weight plane to write out divided by the total box height. If
+ WSLICE$<0$ the weight at the z coordinate of the first acceptor atom will be used.
+ WSTEP \\defaultvalue{1} is the grid point step size for the output.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.WOUT'))
+
+ x_cpmd_input_CPMD_WOUT_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword WOUT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.WOUT_options'))
+
+ x_cpmd_input_CPMD_WOUT_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword WOUT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD.WOUT_parameters'))
+
+
+class x_cpmd_section_input_CPMD(MSection):
+ '''
+ General control parameters for calculation (\\textbf{required}).
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD'))
+
+ x_cpmd_input_CPMD_default_keyword = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters that are present in the section CPMD even without a keyword.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_CPMD_default_keyword'))
+
+ x_cpmd_section_input_CPMD_ALEXANDER_MIXING = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_ALEXANDER_MIXING'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.ALEXANDER_MIXING'))
+
+ x_cpmd_section_input_CPMD_ALLTOALL = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_ALLTOALL'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.ALLTOALL'))
+
+ x_cpmd_section_input_CPMD_ANDERSON_MIXING = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_ANDERSON_MIXING'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.ANDERSON_MIXING'))
+
+ x_cpmd_section_input_CPMD_ANNEALING = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_ANNEALING'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.ANNEALING'))
+
+ x_cpmd_section_input_CPMD_BENCHMARK = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_BENCHMARK'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.BENCHMARK'))
+
+ x_cpmd_section_input_CPMD_BERENDSEN = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_BERENDSEN'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.BERENDSEN'))
+
+ x_cpmd_section_input_CPMD_BFGS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_BFGS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.BFGS'))
+
+ x_cpmd_section_input_CPMD_BLOCKSIZE_STATES = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_BLOCKSIZE_STATES'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.BLOCKSIZE_STATES'))
+
+ x_cpmd_section_input_CPMD_BOGOLIUBOV_CORRECTION = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_BOGOLIUBOV_CORRECTION'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.BOGOLIUBOV_CORRECTION'))
+
+ x_cpmd_section_input_CPMD_BOX_WALLS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_BOX_WALLS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.BOX_WALLS'))
+
+ x_cpmd_section_input_CPMD_BROYDEN_MIXING = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_BROYDEN_MIXING'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.BROYDEN_MIXING'))
+
+ x_cpmd_section_input_CPMD_CAYLEY = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_CAYLEY'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.CAYLEY'))
+
+ x_cpmd_section_input_CPMD_CDFT = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_CDFT'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.CDFT'))
+
+ x_cpmd_section_input_CPMD_CENTER_MOLECULE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_CENTER_MOLECULE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.CENTER_MOLECULE'))
+
+ x_cpmd_section_input_CPMD_CHECK_MEMORY = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_CHECK_MEMORY'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.CHECK_MEMORY'))
+
+ x_cpmd_section_input_CPMD_CLASSTRESS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_CLASSTRESS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.CLASSTRESS'))
+
+ x_cpmd_section_input_CPMD_CMASS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_CMASS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.CMASS'))
+
+ x_cpmd_section_input_CPMD_COMBINE_SYSTEMS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_COMBINE_SYSTEMS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.COMBINE_SYSTEMS'))
+
+ x_cpmd_section_input_CPMD_COMPRESS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_COMPRESS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.COMPRESS'))
+
+ x_cpmd_section_input_CPMD_CONJUGATE_GRADIENTS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_CONJUGATE_GRADIENTS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.CONJUGATE_GRADIENTS'))
+
+ x_cpmd_section_input_CPMD_CONVERGENCE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_CONVERGENCE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.CONVERGENCE'))
+
+ x_cpmd_section_input_CPMD_CZONES = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_CZONES'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.CZONES'))
+
+ x_cpmd_section_input_CPMD_DAMPING = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_DAMPING'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.DAMPING'))
+
+ x_cpmd_section_input_CPMD_DAVIDSON_DIAGONALIZATION = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_DAVIDSON_DIAGONALIZATION'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.DAVIDSON_DIAGONALIZATION'))
+
+ x_cpmd_section_input_CPMD_DAVIDSON_PARAMETER = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_DAVIDSON_PARAMETER'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.DAVIDSON_PARAMETER'))
+
+ x_cpmd_section_input_CPMD_DEBUG_CODE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_DEBUG_CODE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.DEBUG_CODE'))
+
+ x_cpmd_section_input_CPMD_DEBUG_FILEOPEN = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_DEBUG_FILEOPEN'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.DEBUG_FILEOPEN'))
+
+ x_cpmd_section_input_CPMD_DEBUG_FORCES = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_DEBUG_FORCES'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.DEBUG_FORCES'))
+
+ x_cpmd_section_input_CPMD_DEBUG_MEMORY = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_DEBUG_MEMORY'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.DEBUG_MEMORY'))
+
+ x_cpmd_section_input_CPMD_DEBUG_NOACC = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_DEBUG_NOACC'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.DEBUG_NOACC'))
+
+ x_cpmd_section_input_CPMD_DIIS_MIXING = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_DIIS_MIXING'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.DIIS_MIXING'))
+
+ x_cpmd_section_input_CPMD_DIPOLE_DYNAMICS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_DIPOLE_DYNAMICS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.DIPOLE_DYNAMICS'))
+
+ x_cpmd_section_input_CPMD_DISTRIBUTE_FNL = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_DISTRIBUTE_FNL'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.DISTRIBUTE_FNL'))
+
+ x_cpmd_section_input_CPMD_DISTRIBUTED_LINALG = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_DISTRIBUTED_LINALG'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.DISTRIBUTED_LINALG'))
+
+ x_cpmd_section_input_CPMD_ELECTRONIC_SPECTRA = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_ELECTRONIC_SPECTRA'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.ELECTRONIC_SPECTRA'))
+
+ x_cpmd_section_input_CPMD_ELECTROSTATIC_POTENTIAL = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_ELECTROSTATIC_POTENTIAL'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.ELECTROSTATIC_POTENTIAL'))
+
+ x_cpmd_section_input_CPMD_ELF = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_ELF'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.ELF'))
+
+ x_cpmd_section_input_CPMD_EMASS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_EMASS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.EMASS'))
+
+ x_cpmd_section_input_CPMD_ENERGYBANDS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_ENERGYBANDS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.ENERGYBANDS'))
+
+ x_cpmd_section_input_CPMD_EXTERNAL_POTENTIAL = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_EXTERNAL_POTENTIAL'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.EXTERNAL_POTENTIAL'))
+
+ x_cpmd_section_input_CPMD_EXTRAPOLATE_CONSTRAINT = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_EXTRAPOLATE_CONSTRAINT'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.EXTRAPOLATE_CONSTRAINT'))
+
+ x_cpmd_section_input_CPMD_EXTRAPOLATE_WFN = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_EXTRAPOLATE_WFN'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.EXTRAPOLATE_WFN'))
+
+ x_cpmd_section_input_CPMD_FFTW_WISDOM = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_FFTW_WISDOM'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.FFTW_WISDOM'))
+
+ x_cpmd_section_input_CPMD_FILE_FUSION = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_FILE_FUSION'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.FILE_FUSION'))
+
+ x_cpmd_section_input_CPMD_FILEPATH = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_FILEPATH'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.FILEPATH'))
+
+ x_cpmd_section_input_CPMD_FINITE_DIFFERENCES = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_FINITE_DIFFERENCES'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.FINITE_DIFFERENCES'))
+
+ x_cpmd_section_input_CPMD_FIXRHO_UPWFN = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_FIXRHO_UPWFN'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.FIXRHO_UPWFN'))
+
+ x_cpmd_section_input_CPMD_FORCEMATCH = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_FORCEMATCH'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.FORCEMATCH'))
+
+ x_cpmd_section_input_CPMD_FREE_ENERGY_FUNCTIONAL = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_FREE_ENERGY_FUNCTIONAL'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.FREE_ENERGY_FUNCTIONAL'))
+
+ x_cpmd_section_input_CPMD_GDIIS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_GDIIS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.GDIIS'))
+
+ x_cpmd_section_input_CPMD_GSHELL = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_GSHELL'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.GSHELL'))
+
+ x_cpmd_section_input_CPMD_HAMILTONIAN_CUTOFF = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_HAMILTONIAN_CUTOFF'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.HAMILTONIAN_CUTOFF'))
+
+ x_cpmd_section_input_CPMD_HARMONIC_REFERENCE_SYSTEM = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_HARMONIC_REFERENCE_SYSTEM'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.HARMONIC_REFERENCE_SYSTEM'))
+
+ x_cpmd_section_input_CPMD_HESSCORE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_HESSCORE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.HESSCORE'))
+
+ x_cpmd_section_input_CPMD_HESSIAN = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_HESSIAN'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.HESSIAN'))
+
+ x_cpmd_section_input_CPMD_INITIALIZE_WAVEFUNCTION = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_INITIALIZE_WAVEFUNCTION'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.INITIALIZE_WAVEFUNCTION'))
+
+ x_cpmd_section_input_CPMD_INTERFACE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_INTERFACE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.INTERFACE'))
+
+ x_cpmd_section_input_CPMD_INTFILE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_INTFILE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.INTFILE'))
+
+ x_cpmd_section_input_CPMD_ISOLATED_MOLECULE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_ISOLATED_MOLECULE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.ISOLATED_MOLECULE'))
+
+ x_cpmd_section_input_CPMD_KSHAM = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_KSHAM'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.KSHAM'))
+
+ x_cpmd_section_input_CPMD_LANCZOS_DIAGONALIZATION = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_LANCZOS_DIAGONALIZATION'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.LANCZOS_DIAGONALIZATION'))
+
+ x_cpmd_section_input_CPMD_LANCZOS_PARAMETER = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_LANCZOS_PARAMETER'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.LANCZOS_PARAMETER'))
+
+ x_cpmd_section_input_CPMD_LANGEVIN = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_LANGEVIN'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.LANGEVIN'))
+
+ x_cpmd_section_input_CPMD_LBFGS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_LBFGS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.LBFGS'))
+
+ x_cpmd_section_input_CPMD_LINEAR_RESPONSE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_LINEAR_RESPONSE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.LINEAR_RESPONSE'))
+
+ x_cpmd_section_input_CPMD_LOCAL_SPIN_DENSITY = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_LOCAL_SPIN_DENSITY'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.LOCAL_SPIN_DENSITY'))
+
+ x_cpmd_section_input_CPMD_LSD = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_LSD'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.LSD'))
+
+ x_cpmd_section_input_CPMD_MAXITER = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_MAXITER'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.MAXITER'))
+
+ x_cpmd_section_input_CPMD_MAXRUNTIME = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_MAXRUNTIME'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.MAXRUNTIME'))
+
+ x_cpmd_section_input_CPMD_MAXSTEP = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_MAXSTEP'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.MAXSTEP'))
+
+ x_cpmd_section_input_CPMD_MEMORY = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_MEMORY'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.MEMORY'))
+
+ x_cpmd_section_input_CPMD_MIRROR = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_MIRROR'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.MIRROR'))
+
+ x_cpmd_section_input_CPMD_MIXDIIS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_MIXDIIS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.MIXDIIS'))
+
+ x_cpmd_section_input_CPMD_MIXSD = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_MIXSD'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.MIXSD'))
+
+ x_cpmd_section_input_CPMD_MODIFIED_GOEDECKER = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_MODIFIED_GOEDECKER'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.MODIFIED_GOEDECKER'))
+
+ x_cpmd_section_input_CPMD_MOLECULAR_DYNAMICS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_MOLECULAR_DYNAMICS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.MOLECULAR_DYNAMICS'))
+
+ x_cpmd_section_input_CPMD_MOVERHO = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_MOVERHO'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.MOVERHO'))
+
+ x_cpmd_section_input_CPMD_MOVIE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_MOVIE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.MOVIE'))
+
+ x_cpmd_section_input_CPMD_NOGEOCHECK = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_NOGEOCHECK'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.NOGEOCHECK'))
+
+ x_cpmd_section_input_CPMD_NONORTHOGONAL_ORBITALS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_NONORTHOGONAL_ORBITALS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.NONORTHOGONAL_ORBITALS'))
+
+ x_cpmd_section_input_CPMD_NOSE_PARAMETERS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_NOSE_PARAMETERS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.NOSE_PARAMETERS'))
+
+ x_cpmd_section_input_CPMD_NOSE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_NOSE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.NOSE'))
+
+ x_cpmd_section_input_CPMD_ODIIS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_ODIIS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.ODIIS'))
+
+ x_cpmd_section_input_CPMD_OPTIMIZE_GEOMETRY = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_OPTIMIZE_GEOMETRY'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.OPTIMIZE_GEOMETRY'))
+
+ x_cpmd_section_input_CPMD_OPTIMIZE_WAVEFUNCTION = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_OPTIMIZE_WAVEFUNCTION'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.OPTIMIZE_WAVEFUNCTION'))
+
+ x_cpmd_section_input_CPMD_ORBITAL_HARDNESS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_ORBITAL_HARDNESS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.ORBITAL_HARDNESS'))
+
+ x_cpmd_section_input_CPMD_ORTHOGONALIZATION = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_ORTHOGONALIZATION'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.ORTHOGONALIZATION'))
+
+ x_cpmd_section_input_CPMD_PATH_INTEGRAL = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_PATH_INTEGRAL'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.PATH_INTEGRAL'))
+
+ x_cpmd_section_input_CPMD_PATH_MINIMIZATION = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_PATH_MINIMIZATION'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.PATH_MINIMIZATION'))
+
+ x_cpmd_section_input_CPMD_PATH_SAMPLING = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_PATH_SAMPLING'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.PATH_SAMPLING'))
+
+ x_cpmd_section_input_CPMD_PCG = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_PCG'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.PCG'))
+
+ x_cpmd_section_input_CPMD_PRFO_NSVIB = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_PRFO_NSVIB'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.PRFO_NSVIB'))
+
+ x_cpmd_section_input_CPMD_PRFO = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_PRFO'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.PRFO'))
+
+ x_cpmd_section_input_CPMD_PRINT = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_PRINT'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.PRINT'))
+
+ x_cpmd_section_input_CPMD_PRNGSEED = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_PRNGSEED'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.PRNGSEED'))
+
+ x_cpmd_section_input_CPMD_PROJECT = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_PROJECT'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.PROJECT'))
+
+ x_cpmd_section_input_CPMD_PROPAGATION_SPECTRA = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_PROPAGATION_SPECTRA'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.PROPAGATION_SPECTRA'))
+
+ x_cpmd_section_input_CPMD_PROPERTIES = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_PROPERTIES'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.PROPERTIES'))
+
+ x_cpmd_section_input_CPMD_QMMM = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_QMMM'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.QMMM'))
+
+ x_cpmd_section_input_CPMD_QUENCH = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_QUENCH'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.QUENCH'))
+
+ x_cpmd_section_input_CPMD_RANDOMIZE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_RANDOMIZE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.RANDOMIZE'))
+
+ x_cpmd_section_input_CPMD_RATTLE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_RATTLE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.RATTLE'))
+
+ x_cpmd_section_input_CPMD_REAL_SPACE_WFN_KEEP = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_REAL_SPACE_WFN_KEEP'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.REAL_SPACE_WFN_KEEP'))
+
+ x_cpmd_section_input_CPMD_RESCALE_OLD_VELOCITIES = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_RESCALE_OLD_VELOCITIES'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.RESCALE_OLD_VELOCITIES'))
+
+ x_cpmd_section_input_CPMD_RESTART = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_RESTART'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.RESTART'))
+
+ x_cpmd_section_input_CPMD_RESTFILE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_RESTFILE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.RESTFILE'))
+
+ x_cpmd_section_input_CPMD_REVERSE_VELOCITIES = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_REVERSE_VELOCITIES'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.REVERSE_VELOCITIES'))
+
+ x_cpmd_section_input_CPMD_RHOOUT = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_RHOOUT'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.RHOOUT'))
+
+ x_cpmd_section_input_CPMD_ROKS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_ROKS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.ROKS'))
+
+ x_cpmd_section_input_CPMD_SCALED_MASSES = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_SCALED_MASSES'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.SCALED_MASSES'))
+
+ x_cpmd_section_input_CPMD_SHIFT_POTENTIAL = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_SHIFT_POTENTIAL'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.SHIFT_POTENTIAL'))
+
+ x_cpmd_section_input_CPMD_SPLINE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_SPLINE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.SPLINE'))
+
+ x_cpmd_section_input_CPMD_SSIC = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_SSIC'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.SSIC'))
+
+ x_cpmd_section_input_CPMD_STEEPEST_DESCENT = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_STEEPEST_DESCENT'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.STEEPEST_DESCENT'))
+
+ x_cpmd_section_input_CPMD_STRUCTURE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_STRUCTURE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.STRUCTURE'))
+
+ x_cpmd_section_input_CPMD_SUBTRACT = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_SUBTRACT'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.SUBTRACT'))
+
+ x_cpmd_section_input_CPMD_SURFACE_HOPPING = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_SURFACE_HOPPING'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.SURFACE_HOPPING'))
+
+ x_cpmd_section_input_CPMD_TDDFT = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_TDDFT'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.TDDFT'))
+
+ x_cpmd_section_input_CPMD_TEMPCONTROL = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_TEMPCONTROL'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.TEMPCONTROL'))
+
+ x_cpmd_section_input_CPMD_TEMPERATURE_ELECTRON = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_TEMPERATURE_ELECTRON'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.TEMPERATURE_ELECTRON'))
+
+ x_cpmd_section_input_CPMD_TEMPERATURE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_TEMPERATURE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.TEMPERATURE'))
+
+ x_cpmd_section_input_CPMD_TIMESTEP_ELECTRONS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_TIMESTEP_ELECTRONS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.TIMESTEP_ELECTRONS'))
+
+ x_cpmd_section_input_CPMD_TIMESTEP_IONS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_TIMESTEP_IONS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.TIMESTEP_IONS'))
+
+ x_cpmd_section_input_CPMD_TIMESTEP = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_TIMESTEP'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.TIMESTEP'))
+
+ x_cpmd_section_input_CPMD_TRACE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_TRACE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.TRACE'))
+
+ x_cpmd_section_input_CPMD_TRAJECTORY = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_TRAJECTORY'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.TRAJECTORY'))
+
+ x_cpmd_section_input_CPMD_TROTTER_FACTORIZATION_OFF = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_TROTTER_FACTORIZATION_OFF'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.TROTTER_FACTORIZATION_OFF'))
+
+ x_cpmd_section_input_CPMD_TROTTER_FACTOR = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_TROTTER_FACTOR'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.TROTTER_FACTOR'))
+
+ x_cpmd_section_input_CPMD_VDW_CORRECTION = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_VDW_CORRECTION'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.VDW_CORRECTION'))
+
+ x_cpmd_section_input_CPMD_VDW_WANNIER = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_VDW_WANNIER'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.VDW_WANNIER'))
+
+ x_cpmd_section_input_CPMD_VGFACTOR = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_VGFACTOR'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.VGFACTOR'))
+
+ x_cpmd_section_input_CPMD_VIBRATIONAL_ANALYSIS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_VIBRATIONAL_ANALYSIS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.VIBRATIONAL_ANALYSIS'))
+
+ x_cpmd_section_input_CPMD_VMIRROR = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_VMIRROR'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.VMIRROR'))
+
+ x_cpmd_section_input_CPMD_WANNIER_DOS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_WANNIER_DOS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.WANNIER_DOS'))
+
+ x_cpmd_section_input_CPMD_WANNIER_MOLECULAR = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_WANNIER_MOLECULAR'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.WANNIER_MOLECULAR'))
+
+ x_cpmd_section_input_CPMD_WANNIER_NPROC = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_WANNIER_NPROC'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.WANNIER_NPROC'))
+
+ x_cpmd_section_input_CPMD_WANNIER_OPTIMIZATION = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_WANNIER_OPTIMIZATION'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.WANNIER_OPTIMIZATION'))
+
+ x_cpmd_section_input_CPMD_WANNIER_PARAMETER = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_WANNIER_PARAMETER'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.WANNIER_PARAMETER'))
+
+ x_cpmd_section_input_CPMD_WANNIER_REFERENCE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_WANNIER_REFERENCE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.WANNIER_REFERENCE'))
+
+ x_cpmd_section_input_CPMD_WANNIER_SERIAL = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_WANNIER_SERIAL'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.WANNIER_SERIAL'))
+
+ x_cpmd_section_input_CPMD_WANNIER_TYPE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_WANNIER_TYPE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.WANNIER_TYPE'))
+
+ x_cpmd_section_input_CPMD_WANNIER_WFNOUT = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_WANNIER_WFNOUT'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.WANNIER_WFNOUT'))
+
+ x_cpmd_section_input_CPMD_WOUT = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD_WOUT'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD.WOUT'))
+
+
+class x_cpmd_section_input_DFT_ACM0(MSection):
+ '''
+ Add exact exchange to the specified \\refkeyword{FUNCTIONAL} according to the adiabatic
+ connection method 0.~\\cite{acm0,adamo2000} This only works for isolated systems and
+ should only be used if an excessive amount of CPU time is available.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_DFT.ACM0'))
+
+ x_cpmd_input_DFT_ACM0_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword ACM0.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_DFT.ACM0_options'))
+
+ x_cpmd_input_DFT_ACM0_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword ACM0.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_DFT.ACM0_parameters'))
+
+
+class x_cpmd_section_input_DFT_ACM1(MSection):
+ '''
+ Add exact exchange to the specified \\refkeyword{FUNCTIONAL} according to the adiabatic
+ connection method 1.~\\cite{adamo2000,acm1} The parameter is read from the next line.
+ This only works for isolated systems and should only be used if an excessive amount of
+ CPU time is available.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_DFT.ACM1'))
+
+ x_cpmd_input_DFT_ACM1_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword ACM1.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_DFT.ACM1_options'))
+
+ x_cpmd_input_DFT_ACM1_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword ACM1.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_DFT.ACM1_parameters'))
+
+
+class x_cpmd_section_input_DFT_ACM3(MSection):
+ '''
+ Add exact exchange to the specified \\refkeyword{FUNCTIONAL} according to the adiabatic
+ connection method 3.~\\cite{adamo2000,acm3} The three needed parameters are read from
+ the next line. This only works for isolated systems and should only be used if an
+ excessive amount of CPU time is available.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_DFT.ACM3'))
+
+ x_cpmd_input_DFT_ACM3_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword ACM3.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_DFT.ACM3_options'))
+
+ x_cpmd_input_DFT_ACM3_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword ACM3.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_DFT.ACM3_parameters'))
+
+
+class x_cpmd_section_input_DFT_BECKE_BETA(MSection):
+ '''
+ Change the $\\beta$ parameter in Becke's exchange functional~\\cite{Becke88} to the
+ value given on the next line.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_DFT.BECKE_BETA'))
+
+ x_cpmd_input_DFT_BECKE_BETA_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword BECKE_BETA.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_DFT.BECKE_BETA_options'))
+
+ x_cpmd_input_DFT_BECKE_BETA_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword BECKE_BETA.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_DFT.BECKE_BETA_parameters'))
+
+
+class x_cpmd_section_input_DFT_EXCHANGE_CORRELATION_TABLE(MSection):
+ '''
+ Specifies the range and the granularity of the lookup table for the local exchange-
+ correlation energy and potential. The number of table entries and the maximum density
+ have to be given on the next line. Note that this keyword is only relevant when using
+ \\refkeyword{OLDCODE} and even then it is set to \\textbf{NO} be default. Previous
+ default values were 30000 and 2.0.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_DFT.EXCHANGE_CORRELATION_TABLE'))
+
+ x_cpmd_input_DFT_EXCHANGE_CORRELATION_TABLE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword EXCHANGE_CORRELATION_TABLE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_DFT.EXCHANGE_CORRELATION_TABLE_options'))
+
+ x_cpmd_input_DFT_EXCHANGE_CORRELATION_TABLE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword EXCHANGE_CORRELATION_TABLE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_DFT.EXCHANGE_CORRELATION_TABLE_parameters'))
+
+
+class x_cpmd_section_input_DFT_FUNCTIONAL(MSection):
+ '''
+ Single keyword for setting up XC-functionals. Available functionals are NONE, SONLY,
+ LDA (in PADE form), \\goodbreak BONLY, BP, BLYP, XLYP, GGA (=PW91), PBE, PBES, REVPBE,
+ \\goodbreak HCTH, OPTX, OLYP, TPSS, PBE0, B1LYP, B3LYP, X3LYP,PBES, \\goodbreak HSE06
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_DFT.FUNCTIONAL'))
+
+ x_cpmd_input_DFT_FUNCTIONAL_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword FUNCTIONAL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_DFT.FUNCTIONAL_options'))
+
+ x_cpmd_input_DFT_FUNCTIONAL_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword FUNCTIONAL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_DFT.FUNCTIONAL_parameters'))
+
+
+class x_cpmd_section_input_DFT_GRADIENT_CORRECTION(MSection):
+ '''
+ Individual components of gradient corrected functionals can be selected. Rarely needed
+ anymore, use the \\refkeyword{FUNCTIONAL} keyword instead. Functionals implemented are
+ for the exchange energy: {\\bf BECKE88}~\\cite{Becke88}, {\\bf GGAX}~\\cite{Perdew92} {\\bf
+ PBEX}~\\cite{Perdew96}, {\\bf REVPBEX}~\\cite{Zhang98}, \\goodbreak{\\bf
+ HCTH}~\\cite{Handy98}, {\\bf OPTX}~\\cite{Optx},{\\bf PBESX}~\\cite{Perdew07} and for the
+ correlation part: {\\bf PERDEW86}~\\cite{Perdew86}, {\\bf LYP}~\\cite{Lee88}, {\\bf
+ GGAC}~\\cite{Perdew92}, {\\bf PBEC} \\cite{Perdew96}, {\\bf REVPBEC} \\cite{Zhang98}, {\\bf
+ HCTH} \\cite{Handy98} {\\bf OLYP}~\\cite{Optx},{\\bf PBESC}~\\cite{Perdew07}. Note that
+ for HCTH, exchange and correlation are treated as a unique functional. The keywords
+ {\\bf EXCHANGE} and {\\bf CORRELATION} can be used for the default functionals
+ (currently BECKE88 and PERDEW86). If no functionals are specified the default
+ functionals for exchange and correlation are used.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_DFT.GRADIENT_CORRECTION'))
+
+ x_cpmd_input_DFT_GRADIENT_CORRECTION_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword GRADIENT_CORRECTION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_DFT.GRADIENT_CORRECTION_options'))
+
+ x_cpmd_input_DFT_GRADIENT_CORRECTION_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword GRADIENT_CORRECTION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_DFT.GRADIENT_CORRECTION_parameters'))
+
+
+class x_cpmd_section_input_DFT_HARTREE(MSection):
+ '''
+ Do a Hartree calculation. Only of use for testing purposes.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_DFT.HARTREE'))
+
+ x_cpmd_input_DFT_HARTREE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword HARTREE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_DFT.HARTREE_options'))
+
+ x_cpmd_input_DFT_HARTREE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword HARTREE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_DFT.HARTREE_parameters'))
+
+
+class x_cpmd_section_input_DFT_HFX_SCREENING(MSection):
+ '''
+ Read value from the next line. Perform the calculation of exact exchange using
+ Wannier functions. Orbital pairs are screened according to the distance of the Wannier
+ centers {\\sl WFC}, the value of the integrals {\\sl EPS\\_INT}, or only the diagonal
+ terms are included ({\\sl DIAG}). {\\sl RECOMPUTE\\_TWO\\_INT\\_LIST\\_EVERY} allows to set
+ how often the integral list is recomputed.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_DFT.HFX_SCREENING'))
+
+ x_cpmd_input_DFT_HFX_SCREENING_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword HFX_SCREENING.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_DFT.HFX_SCREENING_options'))
+
+ x_cpmd_input_DFT_HFX_SCREENING_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword HFX_SCREENING.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_DFT.HFX_SCREENING_parameters'))
+
+
+class x_cpmd_section_input_DFT_LDA_CORRELATION(MSection):
+ '''
+ The LDA correlation functional is specified. Possible functionals are {\\bf NO} (no
+ correlation functional), {\\bf PZ}~\\cite{Perdew81}, \\penalty 1000 {\\bf
+ VWN}~\\cite{Vosko80}, {\\bf LYP}~\\cite{Lee88} and {\\bf PW}~\\cite{Perdew91}. Default is
+ the {\\bf PZ}, the Perdew and Zunger fit to the data of Ceperley and
+ Alder~\\cite{Ceperley80}.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_DFT.LDA_CORRELATION'))
+
+ x_cpmd_input_DFT_LDA_CORRELATION_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword LDA_CORRELATION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_DFT.LDA_CORRELATION_options'))
+
+ x_cpmd_input_DFT_LDA_CORRELATION_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword LDA_CORRELATION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_DFT.LDA_CORRELATION_parameters'))
+
+
+class x_cpmd_section_input_DFT_LR_KERNEL(MSection):
+ '''
+ Use another functional for the linear response kernel.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_DFT.LR_KERNEL'))
+
+ x_cpmd_input_DFT_LR_KERNEL_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword LR_KERNEL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_DFT.LR_KERNEL_options'))
+
+ x_cpmd_input_DFT_LR_KERNEL_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword LR_KERNEL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_DFT.LR_KERNEL_parameters'))
+
+
+class x_cpmd_section_input_DFT_NEWCODE(MSection):
+ '''
+ Switch to select one out of two versions of code to calculate exchange-correlation
+ functionals. NEWCODE is the default, but not all functionals are available with
+ NEWCODE, if you select one of these, \\refkeyword{OLDCODE} is used automatically.
+ NEWCODE is highly recommended for all new projects and especially for vector
+ computers, also some of the newer functionality is untested or non-functional with
+ OLDCODE.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_DFT.NEWCODE'))
+
+ x_cpmd_input_DFT_NEWCODE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword NEWCODE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_DFT.NEWCODE_options'))
+
+ x_cpmd_input_DFT_NEWCODE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword NEWCODE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_DFT.NEWCODE_parameters'))
+
+
+class x_cpmd_section_input_DFT_OLDCODE(MSection):
+ '''
+ see \\refkeyword{NEWCODE}
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_DFT.OLDCODE'))
+
+ x_cpmd_input_DFT_OLDCODE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword OLDCODE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_DFT.OLDCODE_options'))
+
+ x_cpmd_input_DFT_OLDCODE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword OLDCODE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_DFT.OLDCODE_parameters'))
+
+
+class x_cpmd_section_input_DFT_REFUNCT(MSection):
+ '''
+ Use a special reference functional in a calculation. This option is not active.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_DFT.REFUNCT'))
+
+ x_cpmd_input_DFT_REFUNCT_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword REFUNCT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_DFT.REFUNCT_options'))
+
+ x_cpmd_input_DFT_REFUNCT_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword REFUNCT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_DFT.REFUNCT_parameters'))
+
+
+class x_cpmd_section_input_DFT_SLATER(MSection):
+ '''
+ The $\\alpha$ value for the Slater exchange functional~\\cite{Slater51} is read from the
+ next line. With NO the exchange functional is switched off. Default is a value of 2/3.
+ This option together with no correlation functional, allows for $X\\alpha$ theory.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_DFT.SLATER'))
+
+ x_cpmd_input_DFT_SLATER_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword SLATER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_DFT.SLATER_options'))
+
+ x_cpmd_input_DFT_SLATER_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword SLATER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_DFT.SLATER_parameters'))
+
+
+class x_cpmd_section_input_DFT_SMOOTH(MSection):
+ '''
+ A smoothening function is applied to the density~\\cite{Laasonen93}. The function is of
+ the Fermi type. \\[ f(G) = \\frac{1}{% \\displaystyle{1 + e^{\\frac{\\scriptstyle{G -
+ G_{\\scriptstyle cut}}} {\\scriptstyle\\Delta}}}} \\] G is the wavevector, $G_{cut} =
+ \\alpha\\,G_{max}$ and $\\Delta = \\beta\\,G_{max}$. Values for $\\alpha$ and $\\beta$ have
+ to be given on the next line.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_DFT.SMOOTH'))
+
+ x_cpmd_input_DFT_SMOOTH_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword SMOOTH.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_DFT.SMOOTH_options'))
+
+ x_cpmd_input_DFT_SMOOTH_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword SMOOTH.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_DFT.SMOOTH_parameters'))
+
+
+class x_cpmd_section_input_DFT(MSection):
+ '''
+ Exchange and correlation functional and related parameters.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_DFT'))
+
+ x_cpmd_input_DFT_default_keyword = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters that are present in the section DFT even without a keyword.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_DFT_default_keyword'))
+
+ x_cpmd_section_input_DFT_ACM0 = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_DFT_ACM0'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_DFT.ACM0'))
+
+ x_cpmd_section_input_DFT_ACM1 = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_DFT_ACM1'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_DFT.ACM1'))
+
+ x_cpmd_section_input_DFT_ACM3 = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_DFT_ACM3'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_DFT.ACM3'))
+
+ x_cpmd_section_input_DFT_BECKE_BETA = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_DFT_BECKE_BETA'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_DFT.BECKE_BETA'))
+
+ x_cpmd_section_input_DFT_EXCHANGE_CORRELATION_TABLE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_DFT_EXCHANGE_CORRELATION_TABLE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_DFT.EXCHANGE_CORRELATION_TABLE'))
+
+ x_cpmd_section_input_DFT_FUNCTIONAL = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_DFT_FUNCTIONAL'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_DFT.FUNCTIONAL'))
+
+ x_cpmd_section_input_DFT_GRADIENT_CORRECTION = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_DFT_GRADIENT_CORRECTION'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_DFT.GRADIENT_CORRECTION'))
+
+ x_cpmd_section_input_DFT_HARTREE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_DFT_HARTREE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_DFT.HARTREE'))
+
+ x_cpmd_section_input_DFT_HFX_SCREENING = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_DFT_HFX_SCREENING'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_DFT.HFX_SCREENING'))
+
+ x_cpmd_section_input_DFT_LDA_CORRELATION = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_DFT_LDA_CORRELATION'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_DFT.LDA_CORRELATION'))
+
+ x_cpmd_section_input_DFT_LR_KERNEL = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_DFT_LR_KERNEL'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_DFT.LR_KERNEL'))
+
+ x_cpmd_section_input_DFT_NEWCODE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_DFT_NEWCODE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_DFT.NEWCODE'))
+
+ x_cpmd_section_input_DFT_OLDCODE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_DFT_OLDCODE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_DFT.OLDCODE'))
+
+ x_cpmd_section_input_DFT_REFUNCT = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_DFT_REFUNCT'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_DFT.REFUNCT'))
+
+ x_cpmd_section_input_DFT_SLATER = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_DFT_SLATER'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_DFT.SLATER'))
+
+ x_cpmd_section_input_DFT_SMOOTH = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_DFT_SMOOTH'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_DFT.SMOOTH'))
+
+
+class x_cpmd_section_input_EXTE(MSection):
+ '''
+ External field definition for EGO QM/MM interface
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_EXTE'))
+
+ x_cpmd_input_EXTE_default_keyword = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters that are present in the section EXTE even without a keyword.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_EXTE_default_keyword'))
+
+
+class x_cpmd_section_input_HARDNESS_DIAGONAL(MSection):
+ '''
+ Not documented
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_HARDNESS.DIAGONAL'))
+
+ x_cpmd_input_HARDNESS_DIAGONAL_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword DIAGONAL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_HARDNESS.DIAGONAL_options'))
+
+ x_cpmd_input_HARDNESS_DIAGONAL_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword DIAGONAL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_HARDNESS.DIAGONAL_parameters'))
+
+
+class x_cpmd_section_input_HARDNESS_ORBITALS(MSection):
+ '''
+ Specify the number of orbitals to be used in a hardness calculation on the next line.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_HARDNESS.ORBITALS'))
+
+ x_cpmd_input_HARDNESS_ORBITALS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword ORBITALS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_HARDNESS.ORBITALS_options'))
+
+ x_cpmd_input_HARDNESS_ORBITALS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword ORBITALS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_HARDNESS.ORBITALS_parameters'))
+
+
+class x_cpmd_section_input_HARDNESS_REFATOM(MSection):
+ '''
+ Specify the reference atom to be used in a hardness calculation on the next line. This
+ option is to be used together with the \\refkeyword{ORBITALS} and
+ \\refkeyword{LOCALIZE}.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_HARDNESS.REFATOM'))
+
+ x_cpmd_input_HARDNESS_REFATOM_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword REFATOM.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_HARDNESS.REFATOM_options'))
+
+ x_cpmd_input_HARDNESS_REFATOM_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword REFATOM.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_HARDNESS.REFATOM_parameters'))
+
+
+class x_cpmd_section_input_HARDNESS(MSection):
+ '''
+ Input for HARDNESS calculations
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_HARDNESS'))
+
+ x_cpmd_input_HARDNESS_default_keyword = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters that are present in the section HARDNESS even without a keyword.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_HARDNESS_default_keyword'))
+
+ x_cpmd_section_input_HARDNESS_DIAGONAL = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_HARDNESS_DIAGONAL'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_HARDNESS.DIAGONAL'))
+
+ x_cpmd_section_input_HARDNESS_ORBITALS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_HARDNESS_ORBITALS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_HARDNESS.ORBITALS'))
+
+ x_cpmd_section_input_HARDNESS_REFATOM = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_HARDNESS_REFATOM'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_HARDNESS.REFATOM'))
+
+
+class x_cpmd_section_input_INFO(MSection):
+ '''
+ A place to put comments about the job.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_INFO'))
+
+ x_cpmd_input_INFO_default_keyword = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters that are present in the section INFO even without a keyword.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_INFO_default_keyword'))
+
+
+class x_cpmd_section_input_LINRES_DIFF_FORMULA(MSection):
+ '''
+ Number of points used in finite difference formula for second derivatives of exchange
+ --correlation functionals. Default is two point central differences.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_LINRES.DIFF_FORMULA'))
+
+ x_cpmd_input_LINRES_DIFF_FORMULA_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword DIFF_FORMULA.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_LINRES.DIFF_FORMULA_options'))
+
+ x_cpmd_input_LINRES_DIFF_FORMULA_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword DIFF_FORMULA.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_LINRES.DIFF_FORMULA_parameters'))
+
+
+class x_cpmd_section_input_LINRES_GAUGE(MSection):
+ '''
+ Gauge of the linear-response wavefunctions. Default is the parallel-transport gauge
+ (PARA) for closed-shell calculations and a sensible combination of the parallel-
+ transport gauge and the full-rotation gauge (GEN) for all other cases. The full-
+ rotation gauge can be enforced for all states by selecting ALL. See \\cite{lsets}.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_LINRES.GAUGE'))
+
+ x_cpmd_input_LINRES_GAUGE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword GAUGE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_LINRES.GAUGE_options'))
+
+ x_cpmd_input_LINRES_GAUGE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword GAUGE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_LINRES.GAUGE_parameters'))
+
+
+class x_cpmd_section_input_LINRES_HTHRS(MSection):
+ '''
+ Threshold for Hessian in preconditioner for linear response optimizations. Default is
+ 0.5.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_LINRES.HTHRS'))
+
+ x_cpmd_input_LINRES_HTHRS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword HTHRS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_LINRES.HTHRS_options'))
+
+ x_cpmd_input_LINRES_HTHRS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword HTHRS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_LINRES.HTHRS_parameters'))
+
+
+class x_cpmd_section_input_LINRES_OPTIMIZER(MSection):
+ '''
+ Optimizer to be used for linear response equations. Default is ``AUTO'' which will
+ first use PCG, then switch to DIIS and finally switch to DIIS with full storage and
+ state dependent preconditioner. \\refkeyword{THAUTO} sets the two tolerances for when
+ to do the switch.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_LINRES.OPTIMIZER'))
+
+ x_cpmd_input_LINRES_OPTIMIZER_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword OPTIMIZER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_LINRES.OPTIMIZER_options'))
+
+ x_cpmd_input_LINRES_OPTIMIZER_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword OPTIMIZER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_LINRES.OPTIMIZER_parameters'))
+
+
+class x_cpmd_section_input_LINRES_STEPLENGTH(MSection):
+ '''
+ Step length for steepest descent and preconditioned conjugate gradient methods used in
+ linear response calculations. Default is 0.1.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_LINRES.STEPLENGTH'))
+
+ x_cpmd_input_LINRES_STEPLENGTH_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword STEPLENGTH.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_LINRES.STEPLENGTH_options'))
+
+ x_cpmd_input_LINRES_STEPLENGTH_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword STEPLENGTH.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_LINRES.STEPLENGTH_parameters'))
+
+
+class x_cpmd_section_input_LINRES_THAUTO(MSection):
+ '''
+ The two values read from the next line control the switch to different optimizers for
+ an automatic selection of optimizers during a linear response calculation. This also
+ applies to the Z-vector optimization for TDDFT forces. The first value is the
+ threshold for switching from conjugate gradients to DIIS (with compressed storage and
+ averged preconditioner, subspace size defined with \\refkeyword{ODIIS}). The second
+ value is the threshold for switching to DIIS with full storage and state dependent
+ preconditioner. See also \\refkeyword{ZDIIS} for specification of the subspace size.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_LINRES.THAUTO'))
+
+ x_cpmd_input_LINRES_THAUTO_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword THAUTO.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_LINRES.THAUTO_options'))
+
+ x_cpmd_input_LINRES_THAUTO_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword THAUTO.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_LINRES.THAUTO_parameters'))
+
+
+class x_cpmd_section_input_LINRES_ZDIIS(MSection):
+ '''
+ The subspace size for the optimizer is read from the next line.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_LINRES.ZDIIS'))
+
+ x_cpmd_input_LINRES_ZDIIS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword ZDIIS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_LINRES.ZDIIS_options'))
+
+ x_cpmd_input_LINRES_ZDIIS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword ZDIIS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_LINRES.ZDIIS_parameters'))
+
+
+class x_cpmd_section_input_LINRES(MSection):
+ '''
+ General input for HARDNESS and TDDFT calculations
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_LINRES'))
+
+ x_cpmd_input_LINRES_default_keyword = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters that are present in the section LINRES even without a keyword.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_LINRES_default_keyword'))
+
+ x_cpmd_section_input_LINRES_DIFF_FORMULA = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_LINRES_DIFF_FORMULA'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_LINRES.DIFF_FORMULA'))
+
+ x_cpmd_section_input_LINRES_GAUGE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_LINRES_GAUGE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_LINRES.GAUGE'))
+
+ x_cpmd_section_input_LINRES_HTHRS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_LINRES_HTHRS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_LINRES.HTHRS'))
+
+ x_cpmd_section_input_LINRES_OPTIMIZER = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_LINRES_OPTIMIZER'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_LINRES.OPTIMIZER'))
+
+ x_cpmd_section_input_LINRES_STEPLENGTH = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_LINRES_STEPLENGTH'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_LINRES.STEPLENGTH'))
+
+ x_cpmd_section_input_LINRES_THAUTO = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_LINRES_THAUTO'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_LINRES.THAUTO'))
+
+ x_cpmd_section_input_LINRES_ZDIIS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_LINRES_ZDIIS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_LINRES.ZDIIS'))
+
+
+class x_cpmd_section_input_PATH_ALPHA(MSection):
+ '''
+ Smoothing parameter for iterating the string (see \\cite{Eijnden06}). \\textbf{Default}
+ value is \\defaultvalue{0.2}
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PATH.ALPHA'))
+
+ x_cpmd_input_PATH_ALPHA_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword ALPHA.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PATH.ALPHA_options'))
+
+ x_cpmd_input_PATH_ALPHA_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword ALPHA.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PATH.ALPHA_parameters'))
+
+
+class x_cpmd_section_input_PATH_FACTOR(MSection):
+ '''
+ Step for propagating string (see \\cite{Eijnden06}). \\textbf{Default} value is
+ \\defaultvalue{1.0}
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PATH.FACTOR'))
+
+ x_cpmd_input_PATH_FACTOR_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword FACTOR.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PATH.FACTOR_options'))
+
+ x_cpmd_input_PATH_FACTOR_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword FACTOR.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PATH.FACTOR_parameters'))
+
+
+class x_cpmd_section_input_PATH_NEQUI(MSection):
+ '''
+ Number of equilibration steps discarded to calculate the mean force.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PATH.NEQUI'))
+
+ x_cpmd_input_PATH_NEQUI_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword NEQUI.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PATH.NEQUI_options'))
+
+ x_cpmd_input_PATH_NEQUI_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword NEQUI.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PATH.NEQUI_parameters'))
+
+
+class x_cpmd_section_input_PATH_NLOOP(MSection):
+ '''
+ Maximum number of string searches for Mean Free Energy Path searches.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PATH.NLOOP'))
+
+ x_cpmd_input_PATH_NLOOP_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword NLOOP.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PATH.NLOOP_options'))
+
+ x_cpmd_input_PATH_NLOOP_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword NLOOP.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PATH.NLOOP_parameters'))
+
+
+class x_cpmd_section_input_PATH_NPREVIOUS(MSection):
+ '''
+ String index to restart from. Note that this is just for numbering files, the initial
+ path in collective variables for the search is always {\\em string.inp}.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PATH.NPREVIOUS'))
+
+ x_cpmd_input_PATH_NPREVIOUS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword NPREVIOUS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PATH.NPREVIOUS_options'))
+
+ x_cpmd_input_PATH_NPREVIOUS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword NPREVIOUS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PATH.NPREVIOUS_parameters'))
+
+
+class x_cpmd_section_input_PATH_REPLICA_NUMBER(MSection):
+ '''
+ Number of replicas along the string.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PATH.REPLICA_NUMBER'))
+
+ x_cpmd_input_PATH_REPLICA_NUMBER_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword REPLICA_NUMBER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PATH.REPLICA_NUMBER_options'))
+
+ x_cpmd_input_PATH_REPLICA_NUMBER_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword REPLICA_NUMBER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PATH.REPLICA_NUMBER_parameters'))
+
+
+class x_cpmd_section_input_PATH(MSection):
+ '''
+ Mean free energy path calculation (MFEP)
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PATH'))
+
+ x_cpmd_input_PATH_default_keyword = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters that are present in the section PATH even without a keyword.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PATH_default_keyword'))
+
+ x_cpmd_section_input_PATH_ALPHA = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PATH_ALPHA'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PATH.ALPHA'))
+
+ x_cpmd_section_input_PATH_FACTOR = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PATH_FACTOR'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PATH.FACTOR'))
+
+ x_cpmd_section_input_PATH_NEQUI = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PATH_NEQUI'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PATH.NEQUI'))
+
+ x_cpmd_section_input_PATH_NLOOP = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PATH_NLOOP'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PATH.NLOOP'))
+
+ x_cpmd_section_input_PATH_NPREVIOUS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PATH_NPREVIOUS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PATH.NPREVIOUS'))
+
+ x_cpmd_section_input_PATH_REPLICA_NUMBER = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PATH_REPLICA_NUMBER'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PATH.REPLICA_NUMBER'))
+
+
+class x_cpmd_section_input_PIMD_CENTROID_DYNAMICS(MSection):
+ '''
+ Adiabatic centroid molecular dynamics, see Ref.~\\cite{Cao93,Martyna96,aicmd} for
+ theory and details of our implementation, which yields quasiclassical dynamics of the
+ nuclear centroids at a specified temperature of the non--centroid modes. This keyword
+ makes only sense if used in conjunction with the normal mode propagator via the
+ keyword NORMAL MODES {\\em and} FACSTAGE~$>1.0$ {\\em and} WMASS~$=1.0$. The centroid
+ adiabaticity control parameter FACSTAGE, which makes the non-centroid modes
+ artificially fast in order to sample adiabatically the quantum fluctuations, has to be
+ chosen carefully; note that FACSTAGE~$= 1/\\gamma$ as introduced in Ref.~\\cite{aicmd}
+ in eq.~(2.51).
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PIMD.CENTROID_DYNAMICS'))
+
+ x_cpmd_input_PIMD_CENTROID_DYNAMICS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword CENTROID_DYNAMICS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PIMD.CENTROID_DYNAMICS_options'))
+
+ x_cpmd_input_PIMD_CENTROID_DYNAMICS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword CENTROID_DYNAMICS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PIMD.CENTROID_DYNAMICS_parameters'))
+
+
+class x_cpmd_section_input_PIMD_CLASSICAL_TEST(MSection):
+ '''
+ Test option to reduce the path integral branch to the classical code for the special
+ case $P=1$ in order to allow for a one-to-one comparison to a run using the standard
+ branch of CPMD. It works only with primitive propagator, i.e.\\ not together with
+ NORMAL MODES, STAGING and/or \\refkeyword{DEBROGLIE} CENTROID.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PIMD.CLASSICAL_TEST'))
+
+ x_cpmd_input_PIMD_CLASSICAL_TEST_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword CLASSICAL_TEST.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PIMD.CLASSICAL_TEST_options'))
+
+ x_cpmd_input_PIMD_CLASSICAL_TEST_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword CLASSICAL_TEST.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PIMD.CLASSICAL_TEST_parameters'))
+
+
+class x_cpmd_section_input_PIMD_DEBROGLIE(MSection):
+ '''
+ An initial configuration assuming quantum free particle behavior is generated for each
+ individual atom according to its physical mass at the temperature given in Kelvin on
+ the following input line.
+
+ Using DEBROGLIE each nuclear position obtained from the \\&ATOMS \\ldots\\ \\&END section
+ serves as the starting point for a Gaussian L\\'evy walk of length $P$ in three
+ dimensions, see e.g.\\ Ref.~\\cite{Fosdick66}.
+
+ Using DEBROGLIE CENTROID each nuclear position obtained from the \\&ATOMS \\ldots\\ \\&END
+ section serves as the centroid (center of geometry) for obtaining the centroid (center
+ of geometry) for obtaining the $P$ normal modes in three dimensions, see e.g.\\
+ Ref.~\\cite{Tuckerman96}.
+
+ This option does only specify the generation of the initial configuration if
+ INITIALIZATION and GENERATE REPLICAS are active.
+
+ Default is DEBROGLIE CENTROID and 500~Kelvin.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PIMD.DEBROGLIE'))
+
+ x_cpmd_input_PIMD_DEBROGLIE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword DEBROGLIE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PIMD.DEBROGLIE_options'))
+
+ x_cpmd_input_PIMD_DEBROGLIE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword DEBROGLIE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PIMD.DEBROGLIE_parameters'))
+
+
+class x_cpmd_section_input_PIMD_FACMASS(MSection):
+ '''
+ Obtain the fictitious nuclear masses $M_I^\\prime$ within path integral molecular
+ dynamics from the real physical atomic masses $M_I$ (as tabulated in the DATA ATWT /
+ \\ldots / statement in atoms.F) by {\\em multiplying} them with the dimensionless
+ factor WMASS that is read from the following line; if the NORMAL MODES or STAGING
+ propagator is used obtain $M_I^{\\prime (s)}= \\mbox{WMASS} \\cdot M_I^{(s)}$ for {\\em
+ all} replicas $s=1, \\dots , P$; see e.g. Ref.~\\cite{aicmd} eq.~(2.37) for
+ nomenclature. \\textbf{Default} value of WMASS is \\defaultvalue{1.0}
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PIMD.FACMASS'))
+
+ x_cpmd_input_PIMD_FACMASS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword FACMASS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PIMD.FACMASS_options'))
+
+ x_cpmd_input_PIMD_FACMASS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword FACMASS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PIMD.FACMASS_parameters'))
+
+
+class x_cpmd_section_input_PIMD_GENERATE_REPLICAS(MSection):
+ '''
+ Generate quantum free particle replicas from scratch given a classical input
+ configuration according to the keyword \\refkeyword{DEBROGLIE} specification.
+
+ This is the default if \\refkeyword{INITIALIZATION} is active.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PIMD.GENERATE_REPLICAS'))
+
+ x_cpmd_input_PIMD_GENERATE_REPLICAS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword GENERATE_REPLICAS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PIMD.GENERATE_REPLICAS_options'))
+
+ x_cpmd_input_PIMD_GENERATE_REPLICAS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword GENERATE_REPLICAS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PIMD.GENERATE_REPLICAS_parameters'))
+
+
+class x_cpmd_section_input_PIMD_INITIALIZATION(MSection):
+ '''
+ Provide an initial configuration for all replicas as specified either by
+ \\refkeyword{GENERATE REPLICAS} or by \\refkeyword{READ REPLICAS}.
+
+ This option is automatically activated if \\refkeyword{RESTART} COORDINATES is not
+ specified.
+
+ It is defaulted to GENERATE REPLICAS together with \\refkeyword{DEBROGLIE} CENTROID and
+ a temperature of 500~Kelvin.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PIMD.INITIALIZATION'))
+
+ x_cpmd_input_PIMD_INITIALIZATION_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword INITIALIZATION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PIMD.INITIALIZATION_options'))
+
+ x_cpmd_input_PIMD_INITIALIZATION_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword INITIALIZATION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PIMD.INITIALIZATION_parameters'))
+
+
+class x_cpmd_section_input_PIMD_NORMAL_MODES(MSection):
+ '''
+ Use the normal mode representation~\\cite{Tuckerman96} of the path integral propagator.
+ It is possible to impose a mass disparity between centroid and non--centroid
+ coordinates by dividing the fictitious masses of only the {\\em non}--centroid $s=2,
+ \\dots ,P$ replicas by the adiabaticity control factor FACSTAGE. This dimensionless
+ factor {\\em must always} be specified in the following line. Note: the eigen--{\\em
+ frequencies} of the $s>1$ replicas are changed by only $\\sqrt{\\mbox{FACSTAGE}}$, see
+ Ref.~\\cite{Martyna96}(b). Using FACSTAGE~$\\not= 1.0$ makes only sense in conjunction
+ with CENTROID DYNAMICS where WMASS=1.0 has to be used as well.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PIMD.NORMAL_MODES'))
+
+ x_cpmd_input_PIMD_NORMAL_MODES_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword NORMAL_MODES.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PIMD.NORMAL_MODES_options'))
+
+ x_cpmd_input_PIMD_NORMAL_MODES_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword NORMAL_MODES.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PIMD.NORMAL_MODES_parameters'))
+
+
+class x_cpmd_section_input_PIMD_OUTPUT(MSection):
+ '''
+ Output files for each processor, processor group, or only grandparent.
+
+ Default is PARENT to standard output file (Note: some information such as messages for
+ correct reading~/ writing of restart files is lost); GROUPS and ALL write to the files
+ OUTPUT\\_$n$ where $n$ is the group and bead number, respectively.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PIMD.OUTPUT'))
+
+ x_cpmd_input_PIMD_OUTPUT_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword OUTPUT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PIMD.OUTPUT_options'))
+
+ x_cpmd_input_PIMD_OUTPUT_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword OUTPUT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PIMD.OUTPUT_parameters'))
+
+
+class x_cpmd_section_input_PIMD_PRINT_LEVEL(MSection):
+ '''
+ The detail of printing information is read as an integer number from the next line.
+
+ Currently there is only minimal output for $<5$ and maximal output for $\\geq 5$.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PIMD.PRINT_LEVEL'))
+
+ x_cpmd_input_PIMD_PRINT_LEVEL_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword PRINT_LEVEL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PIMD.PRINT_LEVEL_options'))
+
+ x_cpmd_input_PIMD_PRINT_LEVEL_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword PRINT_LEVEL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PIMD.PRINT_LEVEL_parameters'))
+
+
+class x_cpmd_section_input_PIMD_PROCESSOR_GROUPS(MSection):
+ '''
+ % This is only needed for {\\em fine}--tuning load balancing in case of path integral
+ runs {\\em iff} two level parallelization is used. The default optimizes the combined
+ load balancing of the parallelization over replicas and g--vectors. The default load
+ distribution is usually optimal. Separate the total number of processors into a
+ certain number of processor groups that is read from the following line; only 2$^N$ =
+ 2, 4, 8, 16, $\\dots$ groups are allowed and the maximum number of groups is the number
+ of replicas. Every processor group is headed by one PARENT and has several CHILDREN
+ that work together on a single replica at one time; the processor groups work
+ sequentially on replicas if there is more than one replica assigned to one processor
+ group.
+
+ Note: if the resulting number of processor groups is much smaller than the number of
+ replicas (which occurs in ``odd'' cases) specifying the number of processor groups to
+ be equal to the number of replicas might be more efficient.
+
+ This keyword is only active in parallel mode.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PIMD.PROCESSOR_GROUPS'))
+
+ x_cpmd_input_PIMD_PROCESSOR_GROUPS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword PROCESSOR_GROUPS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PIMD.PROCESSOR_GROUPS_options'))
+
+ x_cpmd_input_PIMD_PROCESSOR_GROUPS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword PROCESSOR_GROUPS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PIMD.PROCESSOR_GROUPS_parameters'))
+
+
+class x_cpmd_section_input_PIMD_READ_REPLICAS(MSection):
+ '''
+ Read all $P$ replicas from a file with a name to be specified in the following line,
+ for the input format see subroutine rreadf.F.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PIMD.READ_REPLICAS'))
+
+ x_cpmd_input_PIMD_READ_REPLICAS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword READ_REPLICAS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PIMD.READ_REPLICAS_options'))
+
+ x_cpmd_input_PIMD_READ_REPLICAS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword READ_REPLICAS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PIMD.READ_REPLICAS_parameters'))
+
+
+class x_cpmd_section_input_PIMD_STAGING(MSection):
+ '''
+ Use the staging representation~\\cite{Tuckerman96} of the path integral propagator. It
+ is possible to impose a mass disparity between centroid and non--centroid coordinates
+ by dividing the fictitous masses of only the {\\em non}--centroid $s=2, \\dots ,P$
+ replicas by the adiabaticity control factor FACSTAGE. This dimensionless factor {\\em
+ must always} be specified in the following line. Note: the eigen--{\\em frequencies} of
+ the $s>1$ replicas are changed by only $\\sqrt{\\mbox{FACSTAGE}}$, see
+ Ref.~\\cite{Martyna96}(b). Note: using FACSTAGE~$\\not= 1.0$ essentially makes no sense
+ within the STAGING scheme, but see its use within CENTROID DYNAMICS and NORMAL MODES.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PIMD.STAGING'))
+
+ x_cpmd_input_PIMD_STAGING_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword STAGING.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PIMD.STAGING_options'))
+
+ x_cpmd_input_PIMD_STAGING_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword STAGING.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PIMD.STAGING_parameters'))
+
+
+class x_cpmd_section_input_PIMD_TROTTER_DIMENSION(MSection):
+ '''
+ The Trotter number $P$, i.e. the number of ``replicas'', ``beads'', or ``imaginary
+ time slices'' which are used in order to discretize the Feynman--Kac path integral of
+ the nuclei, is read from the next line. If NORMAL MODES or STAGING is not activated
+ the path integral is discretized in cartesian coordinates in real space (so--called
+ ``primitive coordinates''). A discussion about controlling discretization errors and
+ on estimating $P$ in advance is given in Ref.~\\cite{knoll-marx-00}.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PIMD.TROTTER_DIMENSION'))
+
+ x_cpmd_input_PIMD_TROTTER_DIMENSION_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword TROTTER_DIMENSION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PIMD.TROTTER_DIMENSION_options'))
+
+ x_cpmd_input_PIMD_TROTTER_DIMENSION_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword TROTTER_DIMENSION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PIMD.TROTTER_DIMENSION_parameters'))
+
+
+class x_cpmd_section_input_PIMD(MSection):
+ '''
+ Path integral molecular dynamics (PIMD)
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PIMD'))
+
+ x_cpmd_input_PIMD_default_keyword = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters that are present in the section PIMD even without a keyword.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PIMD_default_keyword'))
+
+ x_cpmd_section_input_PIMD_CENTROID_DYNAMICS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PIMD_CENTROID_DYNAMICS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PIMD.CENTROID_DYNAMICS'))
+
+ x_cpmd_section_input_PIMD_CLASSICAL_TEST = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PIMD_CLASSICAL_TEST'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PIMD.CLASSICAL_TEST'))
+
+ x_cpmd_section_input_PIMD_DEBROGLIE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PIMD_DEBROGLIE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PIMD.DEBROGLIE'))
+
+ x_cpmd_section_input_PIMD_FACMASS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PIMD_FACMASS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PIMD.FACMASS'))
+
+ x_cpmd_section_input_PIMD_GENERATE_REPLICAS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PIMD_GENERATE_REPLICAS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PIMD.GENERATE_REPLICAS'))
+
+ x_cpmd_section_input_PIMD_INITIALIZATION = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PIMD_INITIALIZATION'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PIMD.INITIALIZATION'))
+
+ x_cpmd_section_input_PIMD_NORMAL_MODES = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PIMD_NORMAL_MODES'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PIMD.NORMAL_MODES'))
+
+ x_cpmd_section_input_PIMD_OUTPUT = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PIMD_OUTPUT'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PIMD.OUTPUT'))
+
+ x_cpmd_section_input_PIMD_PRINT_LEVEL = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PIMD_PRINT_LEVEL'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PIMD.PRINT_LEVEL'))
+
+ x_cpmd_section_input_PIMD_PROCESSOR_GROUPS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PIMD_PROCESSOR_GROUPS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PIMD.PROCESSOR_GROUPS'))
+
+ x_cpmd_section_input_PIMD_READ_REPLICAS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PIMD_READ_REPLICAS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PIMD.READ_REPLICAS'))
+
+ x_cpmd_section_input_PIMD_STAGING = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PIMD_STAGING'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PIMD.STAGING'))
+
+ x_cpmd_section_input_PIMD_TROTTER_DIMENSION = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PIMD_TROTTER_DIMENSION'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PIMD.TROTTER_DIMENSION'))
+
+
+class x_cpmd_section_input_PROP_AVERAGED_POTENTIAL(MSection):
+ '''
+ Calculate averaged electrostatic potential in spheres of radius Rcut around the atomic
+ positions. Parameter Rcut is read in from next line.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PROP.AVERAGED_POTENTIAL'))
+
+ x_cpmd_input_PROP_AVERAGED_POTENTIAL_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword AVERAGED_POTENTIAL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PROP.AVERAGED_POTENTIAL_options'))
+
+ x_cpmd_input_PROP_AVERAGED_POTENTIAL_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword AVERAGED_POTENTIAL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PROP.AVERAGED_POTENTIAL_parameters'))
+
+
+class x_cpmd_section_input_PROP_CHARGES(MSection):
+ '''
+ Calculate atomic charges. Charges are calculated according to the method of
+ Hirshfeld~\\cite{Hirshfeld77} and charges derived from the electrostatic
+ potential~\\cite{Cox84}.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PROP.CHARGES'))
+
+ x_cpmd_input_PROP_CHARGES_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword CHARGES.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PROP.CHARGES_options'))
+
+ x_cpmd_input_PROP_CHARGES_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword CHARGES.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PROP.CHARGES_parameters'))
+
+
+class x_cpmd_section_input_PROP_CONDUCTIVITY(MSection):
+ '''
+ Computes the optical conductivity according to the Kubo-Greenwod formula
+ \\begin{equation*} \\sigma(\\omega) = \\frac{2 \\pi e^2}{3m^2 V_{\\rm cell}} \\frac{1}{\\omega
+ } \\sum_{i,j} (f_i-f_j) |\\langle \\psi _i| \\hat{\\bf p} |\\psi _j \\rangle |^2
+ \\delta(\\epsilon _i -\\epsilon_j - \\hbar \\omega) \\label{condu} \\end{equation*} where
+ $\\psi _i$ are the Kohn-Sham eigenstates, $\\epsilon _i$ their corresponding
+ eigenvalues, $f_i$ the occupation number and the difference $f_i-f_j$ takes care of
+ the fermionic occupancy. This calculation is executed when the keyword PROPERTIES is
+ used in the section \\&CPMD ... \\&END. In the section \\&PROP ... \\&END the keyword
+ CONDUCTIVITY must be present and the interval interval $\\Delta \\omega$ for the
+ calculation of the spectrum is read from the next line. Note that, since this is a
+ "PROPERTIES" calculation, {\\it you must have previously computed the electronic
+ structure of your system and have a consistent \\refkeyword{RESTART} file ready to
+ use}. Further keyword: \\texttt{STEP=0.14}, where (e.g.) 0.14 is the bin width in eV of
+ the $\\sigma(\\omega)$ histogram if you want it to be different from $\\Delta \\omega$. A
+ file MATRIX.DAT is written in your working directory, where all the non-zero
+ transition amplitudes and related informations are reported (see the header of
+ MATRIX.DAT). An example of application is given in Refs.~\\cite{solve,solve2}.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PROP.CONDUCTIVITY'))
+
+ x_cpmd_input_PROP_CONDUCTIVITY_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword CONDUCTIVITY.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PROP.CONDUCTIVITY_options'))
+
+ x_cpmd_input_PROP_CONDUCTIVITY_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword CONDUCTIVITY.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PROP.CONDUCTIVITY_parameters'))
+
+
+class x_cpmd_section_input_PROP_CORE_SPECTRA(MSection):
+ '''
+ Computes the X-ray adsorption spectrum and related transition matrix elements
+ according to Ref.~\\cite{xray}. This calculation is executed when the keyword
+ PROPERTIES is used in the section \\&CPMD ... \\&END. In the section \\&PROP ... \\&END
+ the keyword CORE SPECTRA must be present and the core atom number (e.g. 10 if it is
+ the 10$th$ atom in your list) and core level energy (in au) are read from the next
+ line, while in the following line the $n$ and $l$ quantum numbers of the selected core
+ level, along with the exponential factor $a$ of the STO orbital for the core level
+ must be provided. In the case of $1s$ states, the core orbital is reconstructed as
+ \\begin{equation*} \\psi _{1s}(r) = 2 a^{\\frac{3}{2}} r \\cdot \\exp (-a\\cdot r)
+ \\label{1s} \\end{equation*} and it is this $a$ value in au that must be supplied in
+ input. As a general rule, first-row elements in the neutral case have the following
+ $a$ values: B (4.64), C (5.63), N (6.62), O (7.62). For an excited atom these values
+ would be of course a bit larger; e.g. for O it is 7.74453, i.e. 1.6 \\% larger. Since
+ this is a "PROPERTIES" calculation, {\\it you must have previously computed the
+ electronic structure of your system and have a consistent \\refkeyword{RESTART} file
+ ready to use}. A file XRAYSPEC.DAT is written in your working directory, containing
+ all the square transition amplitudes and related informations, part of which are also
+ written in the standard output. Waring: in order to use this keyword you need special
+ pseudopotentials. These are provided, at least for some elements, in the PP library of
+ CPMD and are named as *\\_HOLE.psp
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PROP.CORE_SPECTRA'))
+
+ x_cpmd_input_PROP_CORE_SPECTRA_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword CORE_SPECTRA.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PROP.CORE_SPECTRA_options'))
+
+ x_cpmd_input_PROP_CORE_SPECTRA_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword CORE_SPECTRA.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PROP.CORE_SPECTRA_parameters'))
+
+
+class x_cpmd_section_input_PROP_CUBECENTER(MSection):
+ '''
+ Sets the center of the cubefiles produced by the \\refkeyword{CUBEFILE} flag. The next
+ line has to contain the coordinates of the center in Bohr or Angstrom, depending on
+ whether the \\refkeyword{ANGSTROM} keyword was given. \\textbf{Default} is the geometric
+ center of the system.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PROP.CUBECENTER'))
+
+ x_cpmd_input_PROP_CUBECENTER_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword CUBECENTER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PROP.CUBECENTER_options'))
+
+ x_cpmd_input_PROP_CUBECENTER_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword CUBECENTER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PROP.CUBECENTER_parameters'))
+
+
+class x_cpmd_section_input_PROP_CUBEFILE(MSection):
+ '''
+ Plots the requested objects in .CUBE file format. If ORBITALS are demanded, the total
+ number as well as the indices have to be given on the next and second next line.
+ HALFMESH reduces the number of grid points per direction by 2, thus reducing the file
+ size by a factor of 8.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PROP.CUBEFILE'))
+
+ x_cpmd_input_PROP_CUBEFILE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword CUBEFILE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PROP.CUBEFILE_options'))
+
+ x_cpmd_input_PROP_CUBEFILE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword CUBEFILE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PROP.CUBEFILE_parameters'))
+
+
+class x_cpmd_section_input_PROP_DIPOLE_MOMENT(MSection):
+ '''
+ Calculate the dipole moment.
+
+ Without the additional keywords {\\bf BERRY} or {\\bf RS} this is only implemented for
+ simple cubic and fcc supercells. The keyword {\\bf RS} requests the use of the real-
+ space algorithm. The keyword {\\bf BERRY} requests the use of the Berry phase
+ algorithm.
+
+ {\\bf Default} is to use the real-space algorithm.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PROP.DIPOLE_MOMENT'))
+
+ x_cpmd_input_PROP_DIPOLE_MOMENT_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword DIPOLE_MOMENT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PROP.DIPOLE_MOMENT_options'))
+
+ x_cpmd_input_PROP_DIPOLE_MOMENT_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword DIPOLE_MOMENT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PROP.DIPOLE_MOMENT_parameters'))
+
+
+class x_cpmd_section_input_PROP_EXCITED_DIPOLE(MSection):
+ '''
+ Calculate the difference of dipole moments between the ground state density and a
+ density generated by differently occupied Kohn-Sham orbitals. On the next line the
+ number of dipole moments to calculate and the total number orbitals has to be given.
+ On the following lines the occupation of the states for each calculation has to be
+ given. By default the dipoles are calculated by the method used for the {\\bf DIPOLE
+ MOMENT} option and the same restrictions apply. If the {\\bf LOCAL DIPOLE} option is
+ specified the dipole moment differences are calculated within the same boxes.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PROP.EXCITED_DIPOLE'))
+
+ x_cpmd_input_PROP_EXCITED_DIPOLE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword EXCITED_DIPOLE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PROP.EXCITED_DIPOLE_options'))
+
+ x_cpmd_input_PROP_EXCITED_DIPOLE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword EXCITED_DIPOLE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PROP.EXCITED_DIPOLE_parameters'))
+
+
+class x_cpmd_section_input_PROP_LDOS(MSection):
+ '''
+ Calculate the layer projected density of states. The number of layers is read from the
+ next line. To use the LDOS keyword, the user must first have performed a wavefunction
+ optimization and then restart with with the \\refkeyword{PROPERTIES} and
+ \\refkeyword{LANCZOS DIAGONALIZATION} keywords in the \\&CPMD section (and LDOS in the
+ \\&PROP section). \\textbf{Warning:} If you use special k-points for a special
+ structure you need to symmetrize charge density for which you must specify the
+ \\refkeyword{POINT GROUP}.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PROP.LDOS'))
+
+ x_cpmd_input_PROP_LDOS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword LDOS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PROP.LDOS_options'))
+
+ x_cpmd_input_PROP_LDOS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword LDOS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PROP.LDOS_parameters'))
+
+
+class x_cpmd_section_input_PROP_LOCAL_DIPOLE(MSection):
+ '''
+ Calculate $numloc$ local dipole moments. $numloc$ is read from the next line followed
+ by two numloc lines with the format: \\\\ $xmin$ $ymin$ $zmin$ \\\\ $xmax$ $ymax$ $zmax$
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PROP.LOCAL_DIPOLE'))
+
+ x_cpmd_input_PROP_LOCAL_DIPOLE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword LOCAL_DIPOLE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PROP.LOCAL_DIPOLE_options'))
+
+ x_cpmd_input_PROP_LOCAL_DIPOLE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword LOCAL_DIPOLE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PROP.LOCAL_DIPOLE_parameters'))
+
+
+class x_cpmd_section_input_PROP_LOCALIZE(MSection):
+ '''
+ Localize the molecular orbitals \\cite{Hutter94b} as defined through the atomic basis
+ set. The same localization transformation is then applied also to the wavefunctions
+ in the plane wave basis. These wavefunction can be printed with the keyword {\\bf
+ RHOOUT} specified in the section \\&CPMD section.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PROP.LOCALIZE'))
+
+ x_cpmd_input_PROP_LOCALIZE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword LOCALIZE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PROP.LOCALIZE_options'))
+
+ x_cpmd_input_PROP_LOCALIZE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword LOCALIZE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PROP.LOCALIZE_parameters'))
+
+
+class x_cpmd_section_input_PROP_NOPRINT_ORBITALS(MSection):
+ '''
+ Do not print the wavefunctions in the atomic basis set.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PROP.NOPRINT_ORBITALS'))
+
+ x_cpmd_input_PROP_NOPRINT_ORBITALS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword NOPRINT_ORBITALS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PROP.NOPRINT_ORBITALS_options'))
+
+ x_cpmd_input_PROP_NOPRINT_ORBITALS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword NOPRINT_ORBITALS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PROP.NOPRINT_ORBITALS_parameters'))
+
+
+class x_cpmd_section_input_PROP_OPTIMIZE_SLATER_EXPONENTS(MSection):
+ '''
+ Not documented
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PROP.OPTIMIZE_SLATER_EXPONENTS'))
+
+ x_cpmd_input_PROP_OPTIMIZE_SLATER_EXPONENTS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword OPTIMIZE_SLATER_EXPONENTS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PROP.OPTIMIZE_SLATER_EXPONENTS_options'))
+
+ x_cpmd_input_PROP_OPTIMIZE_SLATER_EXPONENTS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword OPTIMIZE_SLATER_EXPONENTS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PROP.OPTIMIZE_SLATER_EXPONENTS_parameters'))
+
+
+class x_cpmd_section_input_PROP_POLARISABILITY(MSection):
+ '''
+ Computes the polarisability of a system, intended as dipole moment per unit volume.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PROP.POLARISABILITY'))
+
+ x_cpmd_input_PROP_POLARISABILITY_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword POLARISABILITY.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PROP.POLARISABILITY_options'))
+
+ x_cpmd_input_PROP_POLARISABILITY_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword POLARISABILITY.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PROP.POLARISABILITY_parameters'))
+
+
+class x_cpmd_section_input_PROP_POPULATION_ANALYSIS(MSection):
+ '''
+ The type of population analysis that is performed with the projected wavefunctions.
+ L\\"owdin charges are given with both options. For the Davidson
+ analysis~\\cite{Davidson67} the maximum complexity can be specified with the keyword
+ {\\bf n-CENTER}. Default for n is 2, terms up to 4 are programmed. For the Davidson
+ option one has to specify the number of atomic orbitals that are used in the analysis.
+ For each species one has to give this number in a separate line. An input example for
+ a water molecule is given in the hints section \\ref{hints:pop}.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PROP.POPULATION_ANALYSIS'))
+
+ x_cpmd_input_PROP_POPULATION_ANALYSIS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword POPULATION_ANALYSIS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PROP.POPULATION_ANALYSIS_options'))
+
+ x_cpmd_input_PROP_POPULATION_ANALYSIS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword POPULATION_ANALYSIS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PROP.POPULATION_ANALYSIS_parameters'))
+
+
+class x_cpmd_section_input_PROP_PROJECT_WAVEFUNCTION(MSection):
+ '''
+ The wavefunctions are projected on atomic orbitals. The projected wavefunctions are
+ then used to calculate atomic populations and bond orders. The atomic orbitals to
+ project on are taken from the \\&BASIS section. If there is no \\&BASIS section in the
+ input a minimal Slater basis is used. See section~\\ref{input:basis} for more details.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PROP.PROJECT_WAVEFUNCTION'))
+
+ x_cpmd_input_PROP_PROJECT_WAVEFUNCTION_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword PROJECT_WAVEFUNCTION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PROP.PROJECT_WAVEFUNCTION_options'))
+
+ x_cpmd_input_PROP_PROJECT_WAVEFUNCTION_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword PROJECT_WAVEFUNCTION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PROP.PROJECT_WAVEFUNCTION_parameters'))
+
+
+class x_cpmd_section_input_PROP_TRANSITION_MOMENT(MSection):
+ '''
+ Calculate the dipole transition matrix element.
+
+ On the following lines, the number of transitions and the involved orbitals are given.
+ Example: {\\tt \\begin{tabular}{ccc} \\multicolumn{2}{l}{\\bf TRANSITION MOMENT} 2 & 6
+ & 7 6 & 8 \\end{tabular} }
+
+ This calculates the dipole transition matrix elements between KS states 6 and 7, and
+ between 6 and 8.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PROP.TRANSITION_MOMENT'))
+
+ x_cpmd_input_PROP_TRANSITION_MOMENT_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword TRANSITION_MOMENT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PROP.TRANSITION_MOMENT_options'))
+
+ x_cpmd_input_PROP_TRANSITION_MOMENT_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword TRANSITION_MOMENT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PROP.TRANSITION_MOMENT_parameters'))
+
+
+class x_cpmd_section_input_PROP(MSection):
+ '''
+ Calculation of properties
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PROP'))
+
+ x_cpmd_input_PROP_default_keyword = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters that are present in the section PROP even without a keyword.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PROP_default_keyword'))
+
+ x_cpmd_section_input_PROP_AVERAGED_POTENTIAL = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PROP_AVERAGED_POTENTIAL'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PROP.AVERAGED_POTENTIAL'))
+
+ x_cpmd_section_input_PROP_CHARGES = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PROP_CHARGES'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PROP.CHARGES'))
+
+ x_cpmd_section_input_PROP_CONDUCTIVITY = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PROP_CONDUCTIVITY'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PROP.CONDUCTIVITY'))
+
+ x_cpmd_section_input_PROP_CORE_SPECTRA = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PROP_CORE_SPECTRA'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PROP.CORE_SPECTRA'))
+
+ x_cpmd_section_input_PROP_CUBECENTER = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PROP_CUBECENTER'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PROP.CUBECENTER'))
+
+ x_cpmd_section_input_PROP_CUBEFILE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PROP_CUBEFILE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PROP.CUBEFILE'))
+
+ x_cpmd_section_input_PROP_DIPOLE_MOMENT = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PROP_DIPOLE_MOMENT'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PROP.DIPOLE_MOMENT'))
+
+ x_cpmd_section_input_PROP_EXCITED_DIPOLE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PROP_EXCITED_DIPOLE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PROP.EXCITED_DIPOLE'))
+
+ x_cpmd_section_input_PROP_LDOS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PROP_LDOS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PROP.LDOS'))
+
+ x_cpmd_section_input_PROP_LOCAL_DIPOLE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PROP_LOCAL_DIPOLE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PROP.LOCAL_DIPOLE'))
+
+ x_cpmd_section_input_PROP_LOCALIZE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PROP_LOCALIZE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PROP.LOCALIZE'))
+
+ x_cpmd_section_input_PROP_NOPRINT_ORBITALS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PROP_NOPRINT_ORBITALS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PROP.NOPRINT_ORBITALS'))
+
+ x_cpmd_section_input_PROP_OPTIMIZE_SLATER_EXPONENTS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PROP_OPTIMIZE_SLATER_EXPONENTS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PROP.OPTIMIZE_SLATER_EXPONENTS'))
+
+ x_cpmd_section_input_PROP_POLARISABILITY = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PROP_POLARISABILITY'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PROP.POLARISABILITY'))
+
+ x_cpmd_section_input_PROP_POPULATION_ANALYSIS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PROP_POPULATION_ANALYSIS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PROP.POPULATION_ANALYSIS'))
+
+ x_cpmd_section_input_PROP_PROJECT_WAVEFUNCTION = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PROP_PROJECT_WAVEFUNCTION'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PROP.PROJECT_WAVEFUNCTION'))
+
+ x_cpmd_section_input_PROP_TRANSITION_MOMENT = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PROP_TRANSITION_MOMENT'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PROP.TRANSITION_MOMENT'))
+
+
+class x_cpmd_section_input_PTDDFT_ACCURACY(MSection):
+ '''
+ Specifies the accuracy to be reached in the Cayley propagation scheme used in
+ Ehrenfest type of dynamics and spectra calculation.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PTDDFT.ACCURACY'))
+
+ x_cpmd_input_PTDDFT_ACCURACY_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword ACCURACY.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PTDDFT.ACCURACY_options'))
+
+ x_cpmd_input_PTDDFT_ACCURACY_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword ACCURACY.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PTDDFT.ACCURACY_parameters'))
+
+
+class x_cpmd_section_input_PTDDFT_PIPULSE(MSection):
+ '''
+ Specifies a time dependent pi-pulse to be used with MOLECULAR DYNAMICS EH. Use PIPULSE
+ together with TD\\_POTENTIAL. The pulse strength is read from the next line (see
+ subroutine gaugepot\\_laser in td\\_util.F for further details).
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PTDDFT.PIPULSE'))
+
+ x_cpmd_input_PTDDFT_PIPULSE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword PIPULSE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PTDDFT.PIPULSE_options'))
+
+ x_cpmd_input_PTDDFT_PIPULSE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword PIPULSE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PTDDFT.PIPULSE_parameters'))
+
+
+class x_cpmd_section_input_PTDDFT_RESTFILE(MSection):
+ '''
+ Defines a restart code for the restart of the Ehrenfest dynamics
+ (\\refkeyword{MOLECULAR DYNAMICS} EH) and the propagation spectra
+ (\\refkeyword{PROPAGATION SPECTRA}). The restart option is read from the next line:
+ 0(=default) restart from the (complex)wavefunctions in the file wavefunctions. This
+ option is used in case of a continuation run; 1. restart from the the orbital files
+ WAVEFUNCTION.n, where $n$ is the index of the KS orbital and runs from $1$ to the
+ number of s tates (This states a prepare in a previuos run using the KOHN-SHAM
+ ENERGIES principal keyward), 2; restart from the orbitals stored in RESTART (obtained
+ from a optimization run with tight convergence (at least 1.D-7)).
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PTDDFT.RESTFILE'))
+
+ x_cpmd_input_PTDDFT_RESTFILE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword RESTFILE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PTDDFT.RESTFILE_options'))
+
+ x_cpmd_input_PTDDFT_RESTFILE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword RESTFILE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PTDDFT.RESTFILE_parameters'))
+
+
+class x_cpmd_section_input_PTDDFT(MSection):
+ '''
+ Propagation TDDFT for Ehrenfest dynamics and spectra calculation
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_PTDDFT'))
+
+ x_cpmd_input_PTDDFT_default_keyword = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters that are present in the section PTDDFT even without a keyword.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_PTDDFT_default_keyword'))
+
+ x_cpmd_section_input_PTDDFT_ACCURACY = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PTDDFT_ACCURACY'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PTDDFT.ACCURACY'))
+
+ x_cpmd_section_input_PTDDFT_PIPULSE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PTDDFT_PIPULSE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PTDDFT.PIPULSE'))
+
+ x_cpmd_section_input_PTDDFT_RESTFILE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PTDDFT_RESTFILE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PTDDFT.RESTFILE'))
+
+
+class x_cpmd_section_input_QMMM_AMBER(MSection):
+ '''
+ An Amber functional form for the classical force field is used. In this case
+ coordinates and topology files as obtained by Amber have to be converted in Gromos
+ format just for input/read consistency. This is done with the tool amber2gromos
+ availabe with the CPMD/QMMM package. This keyword is mutually exclusive with the
+ \\refkeyword{GROMOS} keyword (which is used by default).
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.AMBER'))
+
+ x_cpmd_input_QMMM_AMBER_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword AMBER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.AMBER_options'))
+
+ x_cpmd_input_QMMM_AMBER_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword AMBER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.AMBER_parameters'))
+
+
+class x_cpmd_section_input_QMMM_BOX_TOLERANCE(MSection):
+ '''
+ The value for the box tolerance is read from the next line. In a QM/MM calculation the
+ size of the QM-box is fixed and the QM-atoms must not come to close to the walls of
+ this box. On top of always recentering the QM-box around the center of the
+ distribution of the atoms, CPMD prints a warning message to the output when the
+ distribution extends too much to fit into the QM-box properly anymore. This value may
+ need to be adjusted to the requirements of the Poisson solver used (see section
+ \\ref{hints:symm0}). {\\bf Default} value is 8~a.u.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.BOX_TOLERANCE'))
+
+ x_cpmd_input_QMMM_BOX_TOLERANCE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword BOX_TOLERANCE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.BOX_TOLERANCE_options'))
+
+ x_cpmd_input_QMMM_BOX_TOLERANCE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword BOX_TOLERANCE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.BOX_TOLERANCE_parameters'))
+
+
+class x_cpmd_section_input_QMMM_BOX_WALLS(MSection):
+ '''
+ The thickness parameter for soft, reflecting QM-box walls is read from the next line.
+ This keyword allows to reverse the momentum of the particles (${\\bf p}_I \\rightarrow
+ -{\\bf p}_I$) when they reach the walls of the simulation supercell similar to the full
+ quantum case, but acting along all the three directions $x,y,z$. In the case this
+ keyword is used in the \\&QMMM section,QM particles are reflected back in the QM box.
+ Contrary to the normal procedure of re-centering the QM-box, a soft, reflecting
+ confinement potential is applied if atoms come too close to the border of the QM
+ box~\\cite{box-walls}. It is highly recommended to also use \\refkeyword{SUBTRACT}
+ COMVEL in combination with this feature. {\\bf NOTE:} to have your QM-box properly
+ centered, it is best to run a short MD with this feature turned off and then start
+ from the resulting restart with the soft walls turned on. Since the reflecting walls
+ reverse the sign of the velocities, ${\\bf p}_I \\to -{\\bf p}_I$ ($I$ = QM atom index),
+ be aware that this options affects the momentum conservation in your QM subsystem.
+ This feature is {\\bf disabled by default}
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.BOX_WALLS'))
+
+ x_cpmd_input_QMMM_BOX_WALLS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword BOX_WALLS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.BOX_WALLS_options'))
+
+ x_cpmd_input_QMMM_BOX_WALLS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword BOX_WALLS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.BOX_WALLS_parameters'))
+
+
+class x_cpmd_section_input_QMMM_CAPPING(MSection):
+ '''
+ Add (dummy) hydrogen atoms to the QM-system to saturate dangling bonds when cutting
+ between MM- and QM-system. This needs a special pseudopotential entry in the \\&ATOMS
+ section (see section \\ref{sec:qmmm-cut-bonds} for more details).
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.CAPPING'))
+
+ x_cpmd_input_QMMM_CAPPING_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword CAPPING.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.CAPPING_options'))
+
+ x_cpmd_input_QMMM_CAPPING_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword CAPPING.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.CAPPING_parameters'))
+
+
+class x_cpmd_section_input_QMMM_COORDINATES(MSection):
+ '''
+ On the next line the name of a Gromos96 format coordinate file has to be given. Note,
+ that this file must match the corresponding input and topology files. Note, that in
+ case of hydrogen capping, this file has to be modified to also contain the respective
+ dummy hydrogen atoms.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.COORDINATES'))
+
+ x_cpmd_input_QMMM_COORDINATES_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword COORDINATES.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.COORDINATES_options'))
+
+ x_cpmd_input_QMMM_COORDINATES_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword COORDINATES.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.COORDINATES_parameters'))
+
+
+class x_cpmd_section_input_QMMM_ELECTROSTATIC_COUPLING(MSection):
+ '''
+ The electrostatic interaction of the quantum system with the classical system is
+ explicitly kept into account for all classical atoms at a distance $r \\leq
+ $~\\refspekeyword{RCUT\\_NN}{RCUT-NN} from any quantum atom and for all the MM atoms at
+ a distance of \\refspekeyword{RCUT\\_NN}{RCUT-NN}~$< r
+ \\leq$~\\refspekeyword{RCUT\\_MIX}{RCUT-MIX} and a charge larger than $0.1 e_0$ (NN
+ atoms). MM-atoms with a charge smaller than $0.1 e_0$ and a distance of
+ \\refspekeyword{RCUT\\_NN}{RCUT-NN}~$< r \\leq$~\\refspekeyword{RCUT\\_MIX}{RCUT-MIX} and
+ all MM-atoms with \\refspekeyword{RCUT\\_MIX}{RCUT-MIX}~$< r
+ \\leq$~\\refspekeyword{RCUT\\_ESP}{RCUT-ESP} are coupled to the QM system by a ESP
+ coupling Hamiltonian (EC atoms). If the additional \\texttt{LONG RANGE} keyword is
+ specified, the interaction of the QM-system with the rest of the classical atoms is
+ explicitly kept into account via interacting with a multipole expansion for the QM-
+ system up to quadrupolar order. A file named \\texttt{MULTIPOLE} is produced. If
+ \\texttt{LONG RANGE} is omitted the quantum system is coupled to the classical atoms
+ not in the NN-area and in the EC-area list via the force-field charges. If the
+ keyword \\texttt{ELECTROSTATIC COUPLING} is omitted, all classical atoms are coupled to
+ the quantum system by the force-field charges (mechanical coupling). The files
+ INTERACTING.pdb, TRAJECTORY\\_INTERACTING, MOVIE\\_INTERACTING, TRAJ\\_INT.dcd, and ESP
+ (or some of them) are created. The list of NN and EC atoms is updated every 100 MD
+ steps. This can be changed using the keyword \\refkeyword{UPDATE LIST}. The default
+ values for the cut-offs are RCUT\\_NN=RCUT\\_MIX=RCUT\\_ESP=10 a.u.. These values can be
+ changed by the keywords \\refspekeyword{RCUT\\_NN}{RCUT-NN},
+ \\refspekeyword{RCUT\\_MIX}{RCUT-MIX}, and \\refspekeyword{RCUT\\_ESP}{RCUT-ESP} with
+ $r_{nn} \\leq r_{mix} \\leq r_{esp}$.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.ELECTROSTATIC_COUPLING'))
+
+ x_cpmd_input_QMMM_ELECTROSTATIC_COUPLING_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword ELECTROSTATIC_COUPLING.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.ELECTROSTATIC_COUPLING_options'))
+
+ x_cpmd_input_QMMM_ELECTROSTATIC_COUPLING_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword ELECTROSTATIC_COUPLING.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.ELECTROSTATIC_COUPLING_parameters'))
+
+
+class x_cpmd_section_input_QMMM_ESPWEIGHT(MSection):
+ '''
+ The ESP-charg fit weighting parameter is read from the next line. {\\bf Default} value
+ is $0.1 e_0$.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.ESPWEIGHT'))
+
+ x_cpmd_input_QMMM_ESPWEIGHT_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword ESPWEIGHT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.ESPWEIGHT_options'))
+
+ x_cpmd_input_QMMM_ESPWEIGHT_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword ESPWEIGHT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.ESPWEIGHT_parameters'))
+
+
+class x_cpmd_section_input_QMMM_EXCLUSION(MSection):
+ '''
+ Specify charge interactions that should be excluded from the QM/MM hamiltonian. With
+ the additional flag GROMOS, the exclusions from the Gromos topology are used. With the
+ additional flag LIST, an explicit list is read from following lines. The format of
+ that list has the number of exclusions in the first line and then the exclusions
+ listed in pairs of numbers of the QM atom and the MM atom in Gromos ordering; the
+ optional flag NORESP in this case requests usage of MM point charges for the QM atoms
+ instead of the D-RESP charges (default).
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.EXCLUSION'))
+
+ x_cpmd_input_QMMM_EXCLUSION_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword EXCLUSION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.EXCLUSION_options'))
+
+ x_cpmd_input_QMMM_EXCLUSION_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword EXCLUSION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.EXCLUSION_parameters'))
+
+
+class x_cpmd_section_input_QMMM_FLEXIBLE_WATER(MSection):
+ '''
+ Convert some solven water molecules into solute molecules and thus using a flexible
+ potential. With the BONDTYPE flag, the three bond potentials (OH1, OH2, and H1H2) can
+ be given as index in the BONDTYPE section of the Gromos topology file. Note that the
+ {\\bf non-bonded} parameters are taken from the SOLVENATOM section of the
+ \\refkeyword{TOPOLOGY} file. {\\bf Default} is to use the values: 35, 35, 41. With the
+ additional flag ALL this applies to all solvent water molecules, otherwise on the next
+ line the number of flexible water molecules has to be given with the Gromos index
+ numbers of their respective Oxygen atoms on the following line(s). On successful
+ conversion a new, adapted topology file, MM\\_TOPOLOGY, is written that has to be used
+ with the \\refkeyword{TOPOLOGY} keyword for subsequent restarts. Also the
+ \\refkeyword{INPUT} file has to be adapted: in the SYSTEM section the number of solvent
+ molecules has to be reduced by the number of converted molecules, and in the
+ SUBMOLECULES section the new solute atoms have to be added accordingly.\\\\ Example:
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.FLEXIBLE_WATER'))
+
+ x_cpmd_input_QMMM_FLEXIBLE_WATER_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword FLEXIBLE_WATER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.FLEXIBLE_WATER_options'))
+
+ x_cpmd_input_QMMM_FLEXIBLE_WATER_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword FLEXIBLE_WATER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.FLEXIBLE_WATER_parameters'))
+
+
+class x_cpmd_section_input_QMMM_GROMOS(MSection):
+ '''
+ A Gromos functional form for the classical force field is used (this is the default).
+ This keyword is mutually exclusive with the \\refkeyword{AMBER} keyword.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.GROMOS'))
+
+ x_cpmd_input_QMMM_GROMOS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword GROMOS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.GROMOS_options'))
+
+ x_cpmd_input_QMMM_GROMOS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword GROMOS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.GROMOS_parameters'))
+
+
+class x_cpmd_section_input_QMMM_HIRSHFELD(MSection):
+ '''
+ With this option, restraints to Hirshfeld charges~\\cite{Hirshfeld77} can be turned on
+ or off {\\bf Default} value is ON.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.HIRSHFELD'))
+
+ x_cpmd_input_QMMM_HIRSHFELD_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword HIRSHFELD.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.HIRSHFELD_options'))
+
+ x_cpmd_input_QMMM_HIRSHFELD_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword HIRSHFELD.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.HIRSHFELD_parameters'))
+
+
+class x_cpmd_section_input_QMMM_INPUT(MSection):
+ '''
+ On the next line the name of a Gromos input file has to be given. A short summary of
+ the input file syntax and some keywords are in section \\ref{sec:qmmm-gromos-inp}.
+ Note, that it has to be a correct input file, even though many options do not apply
+ for QM/MM runs.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.INPUT'))
+
+ x_cpmd_input_QMMM_INPUT_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword INPUT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.INPUT_options'))
+
+ x_cpmd_input_QMMM_INPUT_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword INPUT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.INPUT_parameters'))
+
+
+class x_cpmd_section_input_QMMM_MAXNN(MSection):
+ '''
+ Then maximum number of NN atoms, i.e. the number of atoms coupled to the QM system via
+ \\refkeyword{ELECTROSTATIC COUPLING} is read from the next line. (Note: This keyword
+ was renamed from MAXNAT in older versions of the QM/MM interface code to avoid
+ confusion with the MAXNAT keyword in the \\refkeyword{ARRAYSIZES ... END ARRAYSIZES}
+ block.) {\\bf Default} value is 5000.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.MAXNN'))
+
+ x_cpmd_input_QMMM_MAXNN_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword MAXNN.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.MAXNN_options'))
+
+ x_cpmd_input_QMMM_MAXNN_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword MAXNN.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.MAXNN_parameters'))
+
+
+class x_cpmd_section_input_QMMM_NOSPLIT(MSection):
+ '''
+ If the program is run on more than one node, the MM forces calculation is performed on
+ all nodes. Since the MM part is not parallelized, this is mostly useful for systems
+ with a small MM-part and for runs using only very few nodes. Usually the QM part of
+ the calculation needs the bulk of the cpu-time in the QM/MM. This setting is the
+ default. See also under \\refkeyword{SPLIT}.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.NOSPLIT'))
+
+ x_cpmd_input_QMMM_NOSPLIT_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword NOSPLIT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.NOSPLIT_options'))
+
+ x_cpmd_input_QMMM_NOSPLIT_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword NOSPLIT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.NOSPLIT_parameters'))
+
+
+class x_cpmd_section_input_QMMM_RESTART_TRAJECTORY(MSection):
+ '''
+ Restart the MD with coordinates and velocities from a previous run. With the
+ additional flag FRAME followed by the frame number the trajectory frame can be
+ selected. With the flag FILE followed by the name of the trajectory file, the filename
+ can be set (Default is TRAJECTORY). Finally the flag REVERSE will reverse the sign of
+ the velocities, so the system will move backwards from the selected point in the
+ trajecory.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.RESTART_TRAJECTORY'))
+
+ x_cpmd_input_QMMM_RESTART_TRAJECTORY_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword RESTART_TRAJECTORY.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.RESTART_TRAJECTORY_options'))
+
+ x_cpmd_input_QMMM_RESTART_TRAJECTORY_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword RESTART_TRAJECTORY.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.RESTART_TRAJECTORY_parameters'))
+
+
+class x_cpmd_section_input_QMMM_SAMPLE_INTERACTING(MSection):
+ '''
+ The sampling rate for writing a trajectory of the interacting subsystem is read from
+ the next line. With the additional keyword OFF or a sampling rate of 0, those
+ trajectories are not written. The coordinates of the atoms atoms contained in the file
+ INTERACTING.pdb are written, in the same order, on the file TRAJECTORY\\_INTERACTING
+ every. If the \\refkeyword{MOVIE} output is turned on, a file MOVIE\\_INTERACTING is
+ written as well. With the additional keyword DCD the file TRAJ\\_INT.dcd is also
+ written to. if the sampling rate is negative, then \\textbf{only} the TRAJ\\_INT.dcd is
+ written. {\\bf Default} value is 5 for MD calculations and OFF for others.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.SAMPLE_INTERACTING'))
+
+ x_cpmd_input_QMMM_SAMPLE_INTERACTING_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword SAMPLE_INTERACTING.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.SAMPLE_INTERACTING_options'))
+
+ x_cpmd_input_QMMM_SAMPLE_INTERACTING_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword SAMPLE_INTERACTING.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.SAMPLE_INTERACTING_parameters'))
+
+
+class x_cpmd_section_input_QMMM_SPLIT(MSection):
+ '''
+ If the program is run on more than one node, the MM forces calculation is performed on
+ a separate node. This is mostly useful for systems with a large MM-part and runs with
+ many nodes where the accumulated time used for the classical part has a larger impact
+ on the performace than losing one node for the (in total) much more time consuming QM-
+ part. {\\bf Default} is \\refkeyword{NOSPLIT}.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.SPLIT'))
+
+ x_cpmd_input_QMMM_SPLIT_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword SPLIT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.SPLIT_options'))
+
+ x_cpmd_input_QMMM_SPLIT_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword SPLIT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.SPLIT_parameters'))
+
+
+class x_cpmd_section_input_QMMM_TIMINGS(MSection):
+ '''
+ Display timing information about the various parts of the QM/MM interface code in the
+ output file. Also a file \\texttt{TIMINGS} with even more details is written. This
+ option is off by {\\bf default}.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.TIMINGS'))
+
+ x_cpmd_input_QMMM_TIMINGS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword TIMINGS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.TIMINGS_options'))
+
+ x_cpmd_input_QMMM_TIMINGS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword TIMINGS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.TIMINGS_parameters'))
+
+
+class x_cpmd_section_input_QMMM_TOPOLOGY(MSection):
+ '''
+ On the next line the name of a Gromos topology file has to be given. Regardless of the
+ force field, this topology file has to be in Gromos format\\cite{gromos96}. Topologies
+ created with Amber % or Gromacs (Gromos/OPLS-forcefield) can be converted using the
+ respective conversion tools shipped with the interface code. A short summary of the
+ topology file syntax and some keywords are in section \\ref{sec:qmmm-gromos-inp}.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.TOPOLOGY'))
+
+ x_cpmd_input_QMMM_TOPOLOGY_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword TOPOLOGY.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.TOPOLOGY_options'))
+
+ x_cpmd_input_QMMM_TOPOLOGY_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword TOPOLOGY.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.TOPOLOGY_parameters'))
+
+
+class x_cpmd_section_input_QMMM_UPDATE_LIST(MSection):
+ '''
+ On the next line the number of MD steps between updates of the various lists of atoms
+ for \\refkeyword{ELECTROSTATIC COUPLING} is given. At every list update a file
+ INTERACTING\\_NEW.pdb is created (and overwritten). {\\bf Default} value is 100.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.UPDATE_LIST'))
+
+ x_cpmd_input_QMMM_UPDATE_LIST_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword UPDATE_LIST.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.UPDATE_LIST_options'))
+
+ x_cpmd_input_QMMM_UPDATE_LIST_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword UPDATE_LIST.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.UPDATE_LIST_parameters'))
+
+
+class x_cpmd_section_input_QMMM_VERBOSE(MSection):
+ '''
+ The progress of the QM/MM simulation is reported more verbosely in the output. This
+ option is off by {\\bf default}.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.VERBOSE'))
+
+ x_cpmd_input_QMMM_VERBOSE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword VERBOSE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.VERBOSE_options'))
+
+ x_cpmd_input_QMMM_VERBOSE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword VERBOSE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.VERBOSE_parameters'))
+
+
+class x_cpmd_section_input_QMMM_WRITE_LOCALTEMP(MSection):
+ '''
+ The Temperatures of the QM subsystem, the MM solute (without the QM atoms) and the
+ solvent (if present) are calculated separately and writen to the standard output and a
+ file \\texttt{QM\\_TEMP}. The file has 5 columns containing the QM temperature, the MM
+ temperature, the solvent temperature (or 0.0 if the solvent is part of the solute),
+ and the total temperature in that order. With the optional parameters STEP followed by
+ an integer, this is done only every \\texttt{nfi\\_lt} timesteps.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.WRITE_LOCALTEMP'))
+
+ x_cpmd_input_QMMM_WRITE_LOCALTEMP_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword WRITE_LOCALTEMP.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.WRITE_LOCALTEMP_options'))
+
+ x_cpmd_input_QMMM_WRITE_LOCALTEMP_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword WRITE_LOCALTEMP.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM.WRITE_LOCALTEMP_parameters'))
+
+
+class x_cpmd_section_input_QMMM(MSection):
+ '''
+ Input for Gromos QM/MM interface (see section \\ref{sec:qmmm}).
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM'))
+
+ x_cpmd_input_QMMM_default_keyword = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters that are present in the section QMMM even without a keyword.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_QMMM_default_keyword'))
+
+ x_cpmd_section_input_QMMM_AMBER = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_QMMM_AMBER'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.AMBER'))
+
+ x_cpmd_section_input_QMMM_BOX_TOLERANCE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_QMMM_BOX_TOLERANCE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.BOX_TOLERANCE'))
+
+ x_cpmd_section_input_QMMM_BOX_WALLS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_QMMM_BOX_WALLS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.BOX_WALLS'))
+
+ x_cpmd_section_input_QMMM_CAPPING = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_QMMM_CAPPING'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.CAPPING'))
+
+ x_cpmd_section_input_QMMM_COORDINATES = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_QMMM_COORDINATES'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.COORDINATES'))
+
+ x_cpmd_section_input_QMMM_ELECTROSTATIC_COUPLING = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_QMMM_ELECTROSTATIC_COUPLING'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.ELECTROSTATIC_COUPLING'))
+
+ x_cpmd_section_input_QMMM_ESPWEIGHT = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_QMMM_ESPWEIGHT'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.ESPWEIGHT'))
+
+ x_cpmd_section_input_QMMM_EXCLUSION = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_QMMM_EXCLUSION'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.EXCLUSION'))
+
+ x_cpmd_section_input_QMMM_FLEXIBLE_WATER = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_QMMM_FLEXIBLE_WATER'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.FLEXIBLE_WATER'))
+
+ x_cpmd_section_input_QMMM_GROMOS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_QMMM_GROMOS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.GROMOS'))
+
+ x_cpmd_section_input_QMMM_HIRSHFELD = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_QMMM_HIRSHFELD'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.HIRSHFELD'))
+
+ x_cpmd_section_input_QMMM_INPUT = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_QMMM_INPUT'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.INPUT'))
+
+ x_cpmd_section_input_QMMM_MAXNN = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_QMMM_MAXNN'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.MAXNN'))
+
+ x_cpmd_section_input_QMMM_NOSPLIT = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_QMMM_NOSPLIT'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.NOSPLIT'))
+
+ x_cpmd_section_input_QMMM_RESTART_TRAJECTORY = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_QMMM_RESTART_TRAJECTORY'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.RESTART_TRAJECTORY'))
+
+ x_cpmd_section_input_QMMM_SAMPLE_INTERACTING = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_QMMM_SAMPLE_INTERACTING'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.SAMPLE_INTERACTING'))
+
+ x_cpmd_section_input_QMMM_SPLIT = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_QMMM_SPLIT'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.SPLIT'))
+
+ x_cpmd_section_input_QMMM_TIMINGS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_QMMM_TIMINGS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.TIMINGS'))
+
+ x_cpmd_section_input_QMMM_TOPOLOGY = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_QMMM_TOPOLOGY'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.TOPOLOGY'))
+
+ x_cpmd_section_input_QMMM_UPDATE_LIST = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_QMMM_UPDATE_LIST'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.UPDATE_LIST'))
+
+ x_cpmd_section_input_QMMM_VERBOSE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_QMMM_VERBOSE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.VERBOSE'))
+
+ x_cpmd_section_input_QMMM_WRITE_LOCALTEMP = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_QMMM_WRITE_LOCALTEMP'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM.WRITE_LOCALTEMP'))
+
+
+class x_cpmd_section_input_RESP_DISCARD(MSection):
+ '''
+ Request to discard trivial modes in vibrational analysis from linear response (both
+ \\refkeyword{PHONON} and \\refkeyword{LANCZOS}). {\\bf OFF} = argument for performing no
+ projection. {\\bf PARTIAL} = argument for projecting out only translations (this is the
+ default). {\\bf TOTAL} = argument for projecting both rotations and translations. {\\bf
+ LINEAR} = argument for projecting rotations around the $C - \\infty$ axis in a linear
+ molecule (not implemented yet).
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_RESP.DISCARD'))
+
+ x_cpmd_input_RESP_DISCARD_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword DISCARD.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_RESP.DISCARD_options'))
+
+ x_cpmd_input_RESP_DISCARD_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword DISCARD.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_RESP.DISCARD_parameters'))
+
+
+class x_cpmd_section_input_RESP_EIGENSYSTEM(MSection):
+ '''
+ Not documented.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_RESP.EIGENSYSTEM'))
+
+ x_cpmd_input_RESP_EIGENSYSTEM_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword EIGENSYSTEM.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_RESP.EIGENSYSTEM_options'))
+
+ x_cpmd_input_RESP_EIGENSYSTEM_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword EIGENSYSTEM.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_RESP.EIGENSYSTEM_parameters'))
+
+
+class x_cpmd_section_input_RESP_EPR(MSection):
+ '''
+ Calculate the EPR $g$ tensor for the system. This routine accepts most, if not all, of
+ the options available in the NMR routine (RESTART, NOSMOOTH, NOVIRTUAL, PSI0, RHO0,
+ OVERLAP and FULL). Most important new options are: {\\bf FULL SMART}: does a
+ calculation with improved accuracy. A threshold value (between 0 and 1) must be
+ present on the next line. The higher the threshold value, the lower the computational
+ cost, but this will also reduce the accuracy (a bit). Typically, a value of 0.05
+ should be fine. {\\bf OWNOPT}: for the calculation of the $g$ tensor, an effective
+ potential is needed. By default, the EPR routine uses the local potential ($V_{LOC} =
+ V_{PP,LOC} + V_{HARTREE} + V_{XC}$). This works well with Goedecker pseudopotentials,
+ but rather poor with Troullier-Martins pseudopotentials. When using this option, the
+ following potential is used instead: $$ V_{EFF} = -\\frac{Z}{r}\\mathrm{erf}(r/r_c) +
+ V_{HARTREE} + V_{XC} $$ and $r_c$ (greater than 0) is read on the next line. {\\bf
+ HYP}: calculates the hyperfine tensors. See epr\\_hyp.F for details. Contact
+ Reinout.Declerck@UGent.be should you require further information.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_RESP.EPR'))
+
+ x_cpmd_input_RESP_EPR_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword EPR.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_RESP.EPR_options'))
+
+ x_cpmd_input_RESP_EPR_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword EPR.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_RESP.EPR_parameters'))
+
+
+class x_cpmd_section_input_RESP_FUKUI(MSection):
+ '''
+ Calculates the response to a change of occupation number of chosen orbitals. The
+ indices of these orbitals are read from the following nf lines ({\\bf default nf=1}).
+ The orbitals themselves are not read from any \\refkeyword{RESTART} file but from
+ WAVEFUNCTION.* files generated with \\refkeyword{RHOOUT} in the \\&CPMD section; to
+ recall this the orbital numbers have to be negative, just like for the
+ \\refkeyword{RHOOUT} keyword. A weight can be associated with each orbital if given
+ just after the orbital number, on the same line. It corresponds to saying how many
+ electrons are put in or taken from the orbital. For example;
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_RESP.FUKUI'))
+
+ x_cpmd_input_RESP_FUKUI_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword FUKUI.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_RESP.FUKUI_options'))
+
+ x_cpmd_input_RESP_FUKUI_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword FUKUI.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_RESP.FUKUI_parameters'))
+
+
+class x_cpmd_section_input_RESP_HARDNESS(MSection):
+ '''
+ Not documented.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_RESP.HARDNESS'))
+
+ x_cpmd_input_RESP_HARDNESS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword HARDNESS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_RESP.HARDNESS_options'))
+
+ x_cpmd_input_RESP_HARDNESS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword HARDNESS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_RESP.HARDNESS_parameters'))
+
+
+class x_cpmd_section_input_RESP_INTERACTION(MSection):
+ '''
+ Not documented.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_RESP.INTERACTION'))
+
+ x_cpmd_input_RESP_INTERACTION_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword INTERACTION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_RESP.INTERACTION_options'))
+
+ x_cpmd_input_RESP_INTERACTION_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword INTERACTION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_RESP.INTERACTION_parameters'))
+
+
+class x_cpmd_section_input_RESP_KEEPREALSPACE(MSection):
+ '''
+ Like the standard CPMD option, this keeps the C0 ground state wavefunctions in the
+ direct space representation during the calculation. Can save a lot of time, but is
+ incredibly memory intensive.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_RESP.KEEPREALSPACE'))
+
+ x_cpmd_input_RESP_KEEPREALSPACE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword KEEPREALSPACE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_RESP.KEEPREALSPACE_options'))
+
+ x_cpmd_input_RESP_KEEPREALSPACE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword KEEPREALSPACE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_RESP.KEEPREALSPACE_parameters'))
+
+
+class x_cpmd_section_input_RESP_KPERT(MSection):
+ '''
+ \\label{sec:kpert
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_RESP.KPERT'))
+
+ x_cpmd_input_RESP_KPERT_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword KPERT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_RESP.KPERT_options'))
+
+ x_cpmd_input_RESP_KPERT_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword KPERT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_RESP.KPERT_parameters'))
+
+
+class x_cpmd_section_input_RESP_LANCZOS(MSection):
+ '''
+ lanczos\\_dim iterations conv\\_threshold lanczos\\_dim= dimension of the vibrational
+ d.o.f. iterations = no. of iterations desired for this run conv\\_threshold = threshold
+ for convergence on eigenvectors CONTINUE = argument for continuing Lanczos
+ diagonalization from a previous run (reads file LANCZOS\\_CONTINUE) DETAILS = argument
+ for verbosity. prints a lot of stuff
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_RESP.LANCZOS'))
+
+ x_cpmd_input_RESP_LANCZOS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword LANCZOS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_RESP.LANCZOS_options'))
+
+ x_cpmd_input_RESP_LANCZOS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword LANCZOS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_RESP.LANCZOS_parameters'))
+
+
+class x_cpmd_section_input_RESP_NMR(MSection):
+ '''
+ Calculate the NMR chemical shielding tensors for the system. Most important option:
+ FULL, does a calculation with improved accuracy for periodic systems but takes a lot
+ of time. Isolated systems: Use OVERLAP and 0.1 (on next line) for the same effect.
+ \\textit{Be careful for non-hydrogen nuclei.} The shielding is calculated without
+ contribution from the core electrons. Contact sebastia@mpip-mainz.mpg.de for further
+ details.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_RESP.NMR'))
+
+ x_cpmd_input_RESP_NMR_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword NMR.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_RESP.NMR_options'))
+
+ x_cpmd_input_RESP_NMR_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword NMR.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_RESP.NMR_parameters'))
+
+
+class x_cpmd_section_input_RESP_NOOPT(MSection):
+ '''
+ Do not perform a ground state wfn optimization. Be sure the restarted wfn is at the
+ BO-surface.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_RESP.NOOPT'))
+
+ x_cpmd_input_RESP_NOOPT_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword NOOPT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_RESP.NOOPT_options'))
+
+ x_cpmd_input_RESP_NOOPT_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword NOOPT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_RESP.NOOPT_parameters'))
+
+
+class x_cpmd_section_input_RESP_OACP(MSection):
+ '''
+ Not documented.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_RESP.OACP'))
+
+ x_cpmd_input_RESP_OACP_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword OACP.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_RESP.OACP_options'))
+
+ x_cpmd_input_RESP_OACP_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword OACP.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_RESP.OACP_parameters'))
+
+
+class x_cpmd_section_input_RESP_PHONON(MSection):
+ '''
+ Calculate the harmonic frequencies from perturbation theory.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_RESP.PHONON'))
+
+ x_cpmd_input_RESP_PHONON_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword PHONON.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_RESP.PHONON_options'))
+
+ x_cpmd_input_RESP_PHONON_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword PHONON.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_RESP.PHONON_parameters'))
+
+
+class x_cpmd_section_input_RESP_POLAK(MSection):
+ '''
+ Uses the Polak-Ribiere formula for the conjugate gradient algorithm. Can be safer in
+ the convergence.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_RESP.POLAK'))
+
+ x_cpmd_input_RESP_POLAK_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword POLAK.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_RESP.POLAK_options'))
+
+ x_cpmd_input_RESP_POLAK_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword POLAK.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_RESP.POLAK_parameters'))
+
+
+class x_cpmd_section_input_RESP_RAMAN(MSection):
+ '''
+ Calculate the polarizability (also in periodic systems) as well as Born-charges and
+ dipole moment.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_RESP.RAMAN'))
+
+ x_cpmd_input_RESP_RAMAN_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword RAMAN.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_RESP.RAMAN_options'))
+
+ x_cpmd_input_RESP_RAMAN_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword RAMAN.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_RESP.RAMAN_parameters'))
+
+
+class x_cpmd_section_input_RESP_TIGHTPREC(MSection):
+ '''
+ Uses a harder preconditioner. For experts: The Hamiltonian is approximated by the
+ kinetic energy, the G-diagonal Coulomb potential and the KS-energies. The number
+ obtained this way must not be close to zero. This is achieved by smoothing it with
+ This is achieved by smoothing it with $$x \\to f(x) = \\sqrt{x^2 + \\epsilon^2} \\; \\;
+ [{\\rm default}] $$ or $$x \\to f(x) = (x^2 + \\epsilon ^2)/x \\; \\; [{\\rm this \\;
+ option}] $$ The HARD option conserves the sign of the approximate Hamiltonian whereas
+ the default formula does never diverge.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_RESP.TIGHTPREC'))
+
+ x_cpmd_input_RESP_TIGHTPREC_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword TIGHTPREC.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_RESP.TIGHTPREC_options'))
+
+ x_cpmd_input_RESP_TIGHTPREC_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword TIGHTPREC.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_RESP.TIGHTPREC_parameters'))
+
+
+class x_cpmd_section_input_RESP(MSection):
+ '''
+ Response calculations
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_RESP'))
+
+ x_cpmd_input_RESP_default_keyword = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters that are present in the section RESP even without a keyword.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_RESP_default_keyword'))
+
+ x_cpmd_section_input_RESP_DISCARD = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_RESP_DISCARD'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_RESP.DISCARD'))
+
+ x_cpmd_section_input_RESP_EIGENSYSTEM = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_RESP_EIGENSYSTEM'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_RESP.EIGENSYSTEM'))
+
+ x_cpmd_section_input_RESP_EPR = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_RESP_EPR'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_RESP.EPR'))
+
+ x_cpmd_section_input_RESP_FUKUI = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_RESP_FUKUI'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_RESP.FUKUI'))
+
+ x_cpmd_section_input_RESP_HARDNESS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_RESP_HARDNESS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_RESP.HARDNESS'))
+
+ x_cpmd_section_input_RESP_INTERACTION = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_RESP_INTERACTION'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_RESP.INTERACTION'))
+
+ x_cpmd_section_input_RESP_KEEPREALSPACE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_RESP_KEEPREALSPACE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_RESP.KEEPREALSPACE'))
+
+ x_cpmd_section_input_RESP_KPERT = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_RESP_KPERT'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_RESP.KPERT'))
+
+ x_cpmd_section_input_RESP_LANCZOS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_RESP_LANCZOS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_RESP.LANCZOS'))
+
+ x_cpmd_section_input_RESP_NMR = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_RESP_NMR'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_RESP.NMR'))
+
+ x_cpmd_section_input_RESP_NOOPT = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_RESP_NOOPT'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_RESP.NOOPT'))
+
+ x_cpmd_section_input_RESP_OACP = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_RESP_OACP'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_RESP.OACP'))
+
+ x_cpmd_section_input_RESP_PHONON = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_RESP_PHONON'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_RESP.PHONON'))
+
+ x_cpmd_section_input_RESP_POLAK = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_RESP_POLAK'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_RESP.POLAK'))
+
+ x_cpmd_section_input_RESP_RAMAN = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_RESP_RAMAN'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_RESP.RAMAN'))
+
+ x_cpmd_section_input_RESP_TIGHTPREC = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_RESP_TIGHTPREC'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_RESP.TIGHTPREC'))
+
+
+class x_cpmd_section_input_SYSTEM_ACCEPTOR(MSection):
+ '''
+ Set the \\refkeyword{CDFT} acceptor atoms. Parameter NACCR must be specified next to
+ the keyword. NACCR $\\in [1,2,...,N]$ is the number of acceptor Atoms ($N$ being the
+ total number of atoms). The indices of NACCR atoms separated by whitespaces are read
+ from the next line. {\\bf HDASINGLE} \\defaultvalue{off} if set together with CDFT HDA,
+ CPMD performs a constrained HDA calculation with only an ACCEPTOR group weight but
+ different constraint values $N_\\text{c}$. {\\bf WMULT} \\defaultvalue{off} if set
+ together with CDFT HDA, CPMD performs a constrained HDA calculation with two different
+ an ACCEPTOR group weights for the two states. {\\bf HDASINGLE} and {\\bf WMULT} are
+ mutually exclusive.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.ACCEPTOR'))
+
+ x_cpmd_input_SYSTEM_ACCEPTOR_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword ACCEPTOR.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.ACCEPTOR_options'))
+
+ x_cpmd_input_SYSTEM_ACCEPTOR_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword ACCEPTOR.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.ACCEPTOR_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_ANGSTROM(MSection):
+ '''
+ The atomic coordinates and the supercell parameters and several other parameters are
+ read in {\\AA}ngs\\-troms.
+
+ {\\bf Default} is {\\bf atomic units} which are always used internally. Not supported
+ for \\refkeyword{QMMM} calculations.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.ANGSTROM'))
+
+ x_cpmd_input_SYSTEM_ANGSTROM_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword ANGSTROM.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.ANGSTROM_options'))
+
+ x_cpmd_input_SYSTEM_ANGSTROM_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword ANGSTROM.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.ANGSTROM_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_CELL(MSection):
+ '''
+ The parameters specifying the super cell are read from the next line. Six numbers in
+ the following order have to be provided: $a$, $b/a$, $c/a$, $\\cos \\alpha$, $\\cos
+ \\beta$, $\\cos \\gamma$. For cubic phases, $a$ is the lattice parameter. CPMD will check
+ those values, unless you turn off the test via \\refkeyword{CHECK SYMMETRY}. With the
+ keyword {\\bf ABSOLUTE}, you give $a$, $b$ and $c$. With the keyword {\\bf DEGREE}, you
+ provide $\\alpha$, $\\beta$ and $\\gamma$ in degrees instead of their cosine. With the
+ keyword {\\bf VECTORS}, the lattice vectors $a1$, $a2$, $a3$ are read from the next
+ line instead of the 6 numbers. In this case the {\\bf SYMMETRY} keyword is not used.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.CELL'))
+
+ x_cpmd_input_SYSTEM_CELL_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword CELL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.CELL_options'))
+
+ x_cpmd_input_SYSTEM_CELL_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword CELL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.CELL_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_CHARGE(MSection):
+ '''
+ The total charge of the system is read from the next line. \\textbf{Default} is
+ \\defaultvalue{0}.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.CHARGE'))
+
+ x_cpmd_input_SYSTEM_CHARGE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword CHARGE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.CHARGE_options'))
+
+ x_cpmd_input_SYSTEM_CHARGE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword CHARGE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.CHARGE_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_CHECK_SYMMETRY(MSection):
+ '''
+ The precision with which the conformance of the \\refkeyword{CELL} parameters are
+ checked against the (supercell) \\refkeyword{SYMMETRY} is read from the next line. With
+ older versions of CPMD, redundant variables could be set to arbitrary values; now
+ \\textbf{all} values have to conform. If you want the old behavior back, you can turn
+ the check off by adding the keyword {\\bf OFF} or by providing a negative precision.
+ \\textbf{Default} value is: \\defaultvalue{1.0e-4}
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.CHECK_SYMMETRY'))
+
+ x_cpmd_input_SYSTEM_CHECK_SYMMETRY_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword CHECK_SYMMETRY.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.CHECK_SYMMETRY_options'))
+
+ x_cpmd_input_SYSTEM_CHECK_SYMMETRY_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword CHECK_SYMMETRY.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.CHECK_SYMMETRY_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_CLASSICAL_CELL(MSection):
+ '''
+ Not documented.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.CLASSICAL_CELL'))
+
+ x_cpmd_input_SYSTEM_CLASSICAL_CELL_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword CLASSICAL_CELL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.CLASSICAL_CELL_options'))
+
+ x_cpmd_input_SYSTEM_CLASSICAL_CELL_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword CLASSICAL_CELL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.CLASSICAL_CELL_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_CLUSTER(MSection):
+ '''
+ Isolated system such as a molecule or a cluster. Same effect as \\refkeyword{SYMMETRY}
+ 0, but allows a non-orthorhombic cell. Only rarely useful.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.CLUSTER'))
+
+ x_cpmd_input_SYSTEM_CLUSTER_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword CLUSTER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.CLUSTER_options'))
+
+ x_cpmd_input_SYSTEM_CLUSTER_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword CLUSTER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.CLUSTER_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_CONSTANT_CUTOFF(MSection):
+ '''
+ Apply a cutoff function to the kinetic energy term~\\cite{bernasconi95} in order to
+ simulate constant cutoff dynamics. The parameters $A$, $\\sigma$ and $E_o$ are read
+ from the next line (all quantities have to be given in Rydbergs). $$ G^2 \\to G^2 + A
+ \\left[ 1 + \\mbox{erf} \\left( {\\frac{1}{2} G^2 - \\frac{E_o}{\\sigma}} \\right) \\right]
+ $$
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.CONSTANT_CUTOFF'))
+
+ x_cpmd_input_SYSTEM_CONSTANT_CUTOFF_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword CONSTANT_CUTOFF.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.CONSTANT_CUTOFF_options'))
+
+ x_cpmd_input_SYSTEM_CONSTANT_CUTOFF_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword CONSTANT_CUTOFF.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.CONSTANT_CUTOFF_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_COUPLINGS_LINRES(MSection):
+ '''
+ Calculate non-adiabatic couplings~\\cite{nonadiabatic} using linear-response theory.
+ With BRUTE FORCE, the linear response to the nuclear displacements along all Cartesian
+ coordinates is calculated. With NVECT=$n$, at most $n$ cycles of the iterative scheme
+ in \\cite{nonadiabatic} are performed. However, the iterative calculation is also
+ stopped earlier if its contribution to the non-adiabatic coupling vector is smaller a
+ given tolerance (TOL=$C_{\\mathrm{tol}}$). In the case of the iterative scheme, also
+ the option THR can be given, followed by three lines each containing a pair of a
+ threshold contribution to the non-adiabatic coupling vector and a tolerance for the
+ linear-response wavefunction (see \\cite{nonadiabatic}). Do not forget to include a
+ \\&LINRES section in the input, even if the defaults are used. See
+ \\refkeyword{COUPLINGS NSURF}.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.COUPLINGS_LINRES'))
+
+ x_cpmd_input_SYSTEM_COUPLINGS_LINRES_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword COUPLINGS_LINRES.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.COUPLINGS_LINRES_options'))
+
+ x_cpmd_input_SYSTEM_COUPLINGS_LINRES_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword COUPLINGS_LINRES.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.COUPLINGS_LINRES_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_COUPLINGS_NSURF(MSection):
+ '''
+ Required for non-adiabatic couplings: the Kohn-Sham states involved in the transition.
+ For the moment, only one pair of states makes sense, NSURF=1. On the following line,
+ the orbital numbers of the two Kohn-Sham states and a weight of 1.0 are expected. For
+ singlet-singlet transitions, the ROKS-based Slater transition-state density
+ (\\refkeyword{LOW SPIN EXCITATION LSETS}) should be used. For doublet-doublet
+ transitions, the local spin-density approximation (\\refkeyword{LSD}) with the
+ occupation numbers (\\refkeyword{OCCUPATION}, \\refkeyword{NSUP}, \\refkeyword{STATES})
+ of the corresponding Slater transition-state density should be used.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.COUPLINGS_NSURF'))
+
+ x_cpmd_input_SYSTEM_COUPLINGS_NSURF_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword COUPLINGS_NSURF.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.COUPLINGS_NSURF_options'))
+
+ x_cpmd_input_SYSTEM_COUPLINGS_NSURF_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword COUPLINGS_NSURF.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.COUPLINGS_NSURF_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_COUPLINGS(MSection):
+ '''
+ Calculate non-adiabatic couplings~\\cite{nonadiabatic} using finite differences (FD and
+ PROD are two different finite-difference approximations). The displacement $\\epsilon$
+ is expected in atomic units. If NAT=$n$ is given, the coupling vector acting on only a
+ subset of $n$ atoms is calculated. In this case, a line containing $n$ atom sequence
+ numbers is expected. See \\refkeyword{COUPLINGS NSURF}.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.COUPLINGS'))
+
+ x_cpmd_input_SYSTEM_COUPLINGS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword COUPLINGS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.COUPLINGS_options'))
+
+ x_cpmd_input_SYSTEM_COUPLINGS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword COUPLINGS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.COUPLINGS_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_CUTOFF(MSection):
+ '''
+ The {\\bf cutoff} for the plane wave basis in {\\bf Rydberg} is read from the next line.
+ The keyword {\\bf SPHERICAL} is used with k points in order to have $|g + k|^2 <
+ E_{cut}$ instead of $|g|^2 < E_{cut}$. This is the default.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.CUTOFF'))
+
+ x_cpmd_input_SYSTEM_CUTOFF_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword CUTOFF.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.CUTOFF_options'))
+
+ x_cpmd_input_SYSTEM_CUTOFF_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword CUTOFF.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.CUTOFF_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_DENSITY_CUTOFF(MSection):
+ '''
+ Set the plane wave energy cutoff for the density. The value is read from the next
+ line. The density cutoff is usally automatically determined from the wavefunction
+ \\refkeyword{CUTOFF} via the \\refkeyword{DUAL} factor. With the additional flag {\\bf
+ NUMBER} the number of plane waves can be specified directly. This is useful to
+ calculate bulk modulus or properties depending on the volume. The given energy cutoff
+ has to be bigger than the one to have the required plane wave density number.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.DENSITY_CUTOFF'))
+
+ x_cpmd_input_SYSTEM_DENSITY_CUTOFF_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword DENSITY_CUTOFF.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.DENSITY_CUTOFF_options'))
+
+ x_cpmd_input_SYSTEM_DENSITY_CUTOFF_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword DENSITY_CUTOFF.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.DENSITY_CUTOFF_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_DONOR(MSection):
+ '''
+ Set the \\refkeyword{CDFT} donor atoms. Parameter NACCR must be specified next to the
+ keyword. NDON $\\in \\mathbb{R}_+$ is the number of Donor Atoms ($N$ being the total
+ number of atoms). If NDON$>0$ the indices of NDON atoms separated by whitespaces are
+ read from the next line else only use an Acceptor group in the CDFT weight.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.DONOR'))
+
+ x_cpmd_input_SYSTEM_DONOR_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword DONOR.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.DONOR_options'))
+
+ x_cpmd_input_SYSTEM_DONOR_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword DONOR.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.DONOR_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_DUAL(MSection):
+ '''
+ The ratio between the wavefunction energy \\refkeyword{CUTOFF} and the
+ \\refkeyword{DENSITY CUTOFF} is read from the next line.
+
+ {\\bf Default} is {\\bf 4}.
+
+ There is little need to change this parameter, except when using ultra-soft
+ pseudopotentials, where the wavefunction cutoff is very low and the corresponding
+ density cutoff is too low to represent the augmentation charges accurately. In order
+ to maintain good energy conservation and have good convergens of wavefunctions and
+ related parameters, {\\bf DUAL} needs to be increased to values of 6--10. Warning: You
+ can have some trouble if you use the {\\bf DUAL} option with the symmetrization of the
+ electronic density.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.DUAL'))
+
+ x_cpmd_input_SYSTEM_DUAL_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword DUAL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.DUAL_options'))
+
+ x_cpmd_input_SYSTEM_DUAL_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword DUAL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.DUAL_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_ENERGY_PROFILE(MSection):
+ '''
+ Perform an energy profile calculation at the end of a wavefunction optimization using
+ the ROKS or ROSS methods.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.ENERGY_PROFILE'))
+
+ x_cpmd_input_SYSTEM_ENERGY_PROFILE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword ENERGY_PROFILE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.ENERGY_PROFILE_options'))
+
+ x_cpmd_input_SYSTEM_ENERGY_PROFILE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword ENERGY_PROFILE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.ENERGY_PROFILE_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_EXTERNAL_FIELD(MSection):
+ '''
+ Applies an external electric field to the system using the Berry phase. The electric
+ field vector in AU is read from the next line.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.EXTERNAL_FIELD'))
+
+ x_cpmd_input_SYSTEM_EXTERNAL_FIELD_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword EXTERNAL_FIELD.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.EXTERNAL_FIELD_options'))
+
+ x_cpmd_input_SYSTEM_EXTERNAL_FIELD_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword EXTERNAL_FIELD.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.EXTERNAL_FIELD_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_HFX_CUTOFF(MSection):
+ '''
+ Set an additional cutoff for wavefunctionand density to be used in the calculation of
+ exact exchange. Cutoffs for wavefunctions and densities are read from the next line in
+ Rydberg units. Defaults are the same cutoffs as for the normal calculation. Only lower
+ cutoffs than the defaults can be specified.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.HFX_CUTOFF'))
+
+ x_cpmd_input_SYSTEM_HFX_CUTOFF_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword HFX_CUTOFF.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.HFX_CUTOFF_options'))
+
+ x_cpmd_input_SYSTEM_HFX_CUTOFF_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword HFX_CUTOFF.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.HFX_CUTOFF_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_ISOTROPIC_CELL(MSection):
+ '''
+ Specifies a constraint on the super cell in constant pressure dynamics or geometry
+ optimization. The shape of the cell is held fixed, only the volume changes.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.ISOTROPIC_CELL'))
+
+ x_cpmd_input_SYSTEM_ISOTROPIC_CELL_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword ISOTROPIC_CELL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.ISOTROPIC_CELL_options'))
+
+ x_cpmd_input_SYSTEM_ISOTROPIC_CELL_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword ISOTROPIC_CELL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.ISOTROPIC_CELL_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_KPOINTS(MSection):
+ '''
+ With no option, read in the next line with the number of k-points and for each
+ k-point, read the components in the Cartesian coordinates (units~$2\\pi/a$) and the
+ weight.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.KPOINTS'))
+
+ x_cpmd_input_SYSTEM_KPOINTS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword KPOINTS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.KPOINTS_options'))
+
+ x_cpmd_input_SYSTEM_KPOINTS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword KPOINTS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.KPOINTS_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_LOW_SPIN_EXCITATION_LSETS(MSection):
+ '''
+ Slater transition-state density with restricted open-shell Kohn-Sham (low spin excited
+ state). Currently works only with ROKS but not with ROSS, ROOTHAAN, or CAS22. See
+ Ref.~\\cite{lsets}.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.LOW_SPIN_EXCITATION_LSETS'))
+
+ x_cpmd_input_SYSTEM_LOW_SPIN_EXCITATION_LSETS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword LOW_SPIN_EXCITATION_LSETS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.LOW_SPIN_EXCITATION_LSETS_options'))
+
+ x_cpmd_input_SYSTEM_LOW_SPIN_EXCITATION_LSETS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword LOW_SPIN_EXCITATION_LSETS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.LOW_SPIN_EXCITATION_LSETS_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_LOW_SPIN_EXCITATION(MSection):
+ '''
+ Use the low spin excited state functional~\\cite{Frank98}. For ROKS calculations, see
+ also the \\refkeyword{ROKS} keyword in the \\&CPMD-section.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.LOW_SPIN_EXCITATION'))
+
+ x_cpmd_input_SYSTEM_LOW_SPIN_EXCITATION_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword LOW_SPIN_EXCITATION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.LOW_SPIN_EXCITATION_options'))
+
+ x_cpmd_input_SYSTEM_LOW_SPIN_EXCITATION_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword LOW_SPIN_EXCITATION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.LOW_SPIN_EXCITATION_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_LSE_PARAMETERS(MSection):
+ '''
+ Determines the energy expression used in LSE calculations. The two parameters LSEA and
+ LSEB are read from the next line. \\[E = \\mbox{LSEA} \\cdot E(Mixed) + \\mbox{LSEB} \\cdot
+ E(Triplet)\\] The default (LSEA $= 2$ and LSEB $= 1$) corresponds to singlet symmetry.
+ For the lowest triplet state, the \\refkeyword{LSE PARAMETERS} must be set to 0 and 1
+ (zero times mixed state plus triplet). See ref \\cite{Frank98} for a description of the
+ method.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.LSE_PARAMETERS'))
+
+ x_cpmd_input_SYSTEM_LSE_PARAMETERS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword LSE_PARAMETERS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.LSE_PARAMETERS_options'))
+
+ x_cpmd_input_SYSTEM_LSE_PARAMETERS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword LSE_PARAMETERS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.LSE_PARAMETERS_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_MESH(MSection):
+ '''
+ The number of {\\bf real space mesh} points in $x-$, $y-$ and $z-$direction is read
+ from the next line. If the values provided by the user are not compatible with the
+ plane-wave cutoff or the requirements of the FFT routines the program chooses the next
+ bigger valid numbers. {\\bf Default} are the {\\bf minimal values} compatible with the
+ energy cutoff and the {\\bf FFT} requirements.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.MESH'))
+
+ x_cpmd_input_SYSTEM_MESH_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword MESH.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.MESH_options'))
+
+ x_cpmd_input_SYSTEM_MESH_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword MESH.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.MESH_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_MULTIPLICITY(MSection):
+ '''
+ This keyword only applies to LSD calculations. The multiplicity (2$S$+1) is read from
+ the next line. {\\bf Default} is the {\\bf smallest possible} multiplicity.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.MULTIPLICITY'))
+
+ x_cpmd_input_SYSTEM_MULTIPLICITY_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword MULTIPLICITY.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.MULTIPLICITY_options'))
+
+ x_cpmd_input_SYSTEM_MULTIPLICITY_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword MULTIPLICITY.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.MULTIPLICITY_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_NSUP(MSection):
+ '''
+ The number of states of the same spin as the first state is read from the next line.
+ This keyword makes only sense in spin-polarized calculations (keyword
+ \\refkeyword{LSD}).
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.NSUP'))
+
+ x_cpmd_input_SYSTEM_NSUP_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword NSUP.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.NSUP_options'))
+
+ x_cpmd_input_SYSTEM_NSUP_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword NSUP.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.NSUP_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_OCCUPATION(MSection):
+ '''
+ The occupation numbers are read from the next line. This keyword must be preceeded by
+ \\refkeyword{STATES}. The FIXED option fixes the occupation numbers for the
+ diagonalization scheme, otherwise this option is meaningless.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.OCCUPATION'))
+
+ x_cpmd_input_SYSTEM_OCCUPATION_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword OCCUPATION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.OCCUPATION_options'))
+
+ x_cpmd_input_SYSTEM_OCCUPATION_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword OCCUPATION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.OCCUPATION_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_POINT_GROUP(MSection):
+ '''
+ The point group symmetry of the system can be specified in the next line. With the
+ keyword {\\sl AUTO} in the next line, the space group is determined automatically. This
+ affects the calculation of nuclear forces and ionic positions. The electronic density
+ and nuclear forces are symmetrized in function of point group symmetry. The group
+ number is read from the next line. Crystal symmetry groups:
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.POINT_GROUP'))
+
+ x_cpmd_input_SYSTEM_POINT_GROUP_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword POINT_GROUP.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.POINT_GROUP_options'))
+
+ x_cpmd_input_SYSTEM_POINT_GROUP_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword POINT_GROUP.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.POINT_GROUP_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_POISSON_SOLVER(MSection):
+ '''
+ This keyword determines the method for the solution of the Poisson equation for
+ isolated systems. Either Hockney's method~\\cite{Hockney70} or Martyna and Tuckerman's
+ method~\\cite{Martyna99} is used. The smoothing parameter (for Hockney's method) or $L
+ \\times \\alpha$ for Tuckerman's method can be read from the next line using the {\\bf
+ PARAMETER} keyword. For more information about the usage of this parameter see also
+ section \\ref{hints:symm0}.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.POISSON_SOLVER'))
+
+ x_cpmd_input_SYSTEM_POISSON_SOLVER_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword POISSON_SOLVER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.POISSON_SOLVER_options'))
+
+ x_cpmd_input_SYSTEM_POISSON_SOLVER_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword POISSON_SOLVER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.POISSON_SOLVER_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_POLYMER(MSection):
+ '''
+ Assume {\\bf periodic boundary} condition in {\\bf $x$-direction}. % You also need
+ to set the 'cluster option' (i.e. \\refkeyword{SYMMETRY} 0).
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.POLYMER'))
+
+ x_cpmd_input_SYSTEM_POLYMER_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword POLYMER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.POLYMER_options'))
+
+ x_cpmd_input_SYSTEM_POLYMER_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword POLYMER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.POLYMER_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_PRESSURE(MSection):
+ '''
+ The {\\bf external pressure} on the system is read from the next line (in {\\bf kbar}).
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.PRESSURE'))
+
+ x_cpmd_input_SYSTEM_PRESSURE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword PRESSURE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.PRESSURE_options'))
+
+ x_cpmd_input_SYSTEM_PRESSURE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword PRESSURE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.PRESSURE_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_REFERENCE_CELL(MSection):
+ '''
+ This cell is used to calculate the Miller indices in a constant pressure simulation.
+ This keyword is only active together with the option {\\bf PARRINELLO-RAHMAN}. The
+ parameters specifying the reference (super) cell are read from the next line. Six
+ numbers in the following order have to be provided: $a$, $b/a$, $c/a$, $\\cos \\alpha$,
+ $\\cos \\beta$, $\\cos \\gamma$. The keywords {\\bf ABSOLUTE} and {\\bf DEGREE } are
+ described in {\\bf CELL} option.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.REFERENCE_CELL'))
+
+ x_cpmd_input_SYSTEM_REFERENCE_CELL_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword REFERENCE_CELL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.REFERENCE_CELL_options'))
+
+ x_cpmd_input_SYSTEM_REFERENCE_CELL_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword REFERENCE_CELL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.REFERENCE_CELL_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_SCALE(MSection):
+ '''
+ {\\bf Scale atomic coordinates} of the system with the lattice constants (see {\\bf
+ CELL}). You can indicate an additional scale for each axis with the options {\\bf SX},
+ {\\bf SY} and {\\bf SZ}. For instance, if you indicate SX=sxscale, you give your
+ x-coordinates between $0.$ and sxscale (by default $1.$). This is useful when you use
+ many primitive cells. With the keyword {\\bf CARTESIAN}, you specify that the given
+ coordinates are in Cartesian basis, otherwise the default with the {\\bf SCALE} option
+ is in direct lattice basis. In all cases, the coordinates are multiplied by the
+ lattice constants. If this keyword is present an output file GEOMETRY.scale is
+ written. This file contains the lattice vectors in \\AA and atomic units together with
+ the atomic coordinates in the direct lattice basis.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.SCALE'))
+
+ x_cpmd_input_SYSTEM_SCALE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword SCALE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.SCALE_options'))
+
+ x_cpmd_input_SYSTEM_SCALE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword SCALE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.SCALE_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_STATES(MSection):
+ '''
+ The number of states used in the calculation is read from the next line. This keyword
+ has to preceed the keyword {\\bf OCCUPATION}.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.STATES'))
+
+ x_cpmd_input_SYSTEM_STATES_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword STATES.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.STATES_options'))
+
+ x_cpmd_input_SYSTEM_STATES_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword STATES.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.STATES_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_SURFACE(MSection):
+ '''
+ By default, if nothing is specified, assume {\\bf periodic boundary} condition in {\\bf
+ $x$- and $y$-direction}. With the extra keywords {\\sl XY}, {\\sl YZ} or {\\sl ZX}, the
+ periodicity of the systems is assumed to be along $(x,y)$, $(y,z)$ or $(z,x)$,
+ respectively. % You also need to set the 'cluster option' (i.e.
+ \\refkeyword{SYMMETRY} 0).
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.SURFACE'))
+
+ x_cpmd_input_SYSTEM_SURFACE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword SURFACE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.SURFACE_options'))
+
+ x_cpmd_input_SYSTEM_SURFACE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword SURFACE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.SURFACE_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_SYMMETRIZE_COORDINATES(MSection):
+ '''
+ {\\bf Input coordinates} are {\\bf symmetrized} according to the {\\bf point group}
+ specified. This only makes sense when the structure already is close to the symmetric
+ one.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.SYMMETRIZE_COORDINATES'))
+
+ x_cpmd_input_SYSTEM_SYMMETRIZE_COORDINATES_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword SYMMETRIZE_COORDINATES.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.SYMMETRIZE_COORDINATES_options'))
+
+ x_cpmd_input_SYSTEM_SYMMETRIZE_COORDINATES_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword SYMMETRIZE_COORDINATES.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.SYMMETRIZE_COORDINATES_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_SYMMETRY(MSection):
+ '''
+ The {\\bf supercell symmetry type} is read from the next line. You can put a number or
+ a keyword. {\\small \\begin{description} \\renewcommand{\\makelabel}[1]{\\hbox to 2em
+ {\\hfill#1}} \\item[0] {\\bf ISOLATED} system in a cubic/orthorhombic
+ box~\\cite{Hockney70,Landman} with ISOLATED MOLECULE option activated. By default the
+ Hockney method (see \\refkeyword{POISSON SOLVER}) is used for solving the Poisson
+ equations. You can use this option in combination with \\refkeyword{POLYMER} or
+ \\refkeyword{SURFACE} for systems that are periodic in only 1 or 2 dimensions. The
+ default Poisson solver is MORTENSEN in this case. See the Hints and Tricks section for
+ some additional requirements when calculating isolated system. \\item[1] Simple {\\bf
+ CUBIC} \\item[2] {\\bf FACE CENTERED CUBIC} ({\\bf FCC}) \\item[3] {\\bf BODY CENTERED
+ CUBIC} ({\\bf BCC}) \\item[4] {\\bf HEXAGONAL} \\item[5] {\\bf TRIGONAL} or {\\bf
+ RHOMBOHEDRAL} \\item[6] {\\bf TETRAGONAL} \\item[7] {\\bf BODY CENTRED TETRAGONAL} ({\\bf
+ BCT}) \\item[8] {\\bf ORTHORHOMBIC} \\item[12] {\\bf MONOCLINIC} \\item[14] {\\bf
+ TRICLINIC} \\end{description} } Warning: This keyword should not be used with the
+ keyword {\\bf CELL VECTORS}.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.SYMMETRY'))
+
+ x_cpmd_input_SYSTEM_SYMMETRY_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword SYMMETRY.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.SYMMETRY_options'))
+
+ x_cpmd_input_SYSTEM_SYMMETRY_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword SYMMETRY.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.SYMMETRY_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_TESR(MSection):
+ '''
+ The number of additional supercells included in the real space sum for the Ewald term
+ is read from the next line. Default is 0, for small unit cells larger values (up to 8)
+ have to be used.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.TESR'))
+
+ x_cpmd_input_SYSTEM_TESR_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword TESR.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.TESR_options'))
+
+ x_cpmd_input_SYSTEM_TESR_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword TESR.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.TESR_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_WCUT(MSection):
+ '''
+ Set the radial \\refkeyword{CDFT} weight cutoff for all atom species to CUT, which is
+ specified next to the keyword. Default is a species specific cutoff at the distance
+ where the magnitude of the respective promolecular density is smaller than $10^{-6}$.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.WCUT'))
+
+ x_cpmd_input_SYSTEM_WCUT_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword WCUT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.WCUT_options'))
+
+ x_cpmd_input_SYSTEM_WCUT_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword WCUT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.WCUT_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_WGAUSS(MSection):
+ '''
+ Use Gaussian weight functions instead of Hirshfeld promolecular orbitals in the
+ \\refkeyword{CDFT} weight. Parameter NWG is specified next to the keyword and has to be
+ equal to the number of different atom species in the calculation. The Gaussian widths
+ $\\sigma_i$ of the species $i$ are read from subsequent lines.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.WGAUSS'))
+
+ x_cpmd_input_SYSTEM_WGAUSS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword WGAUSS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.WGAUSS_options'))
+
+ x_cpmd_input_SYSTEM_WGAUSS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword WGAUSS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.WGAUSS_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM_ZFLEXIBLE_CELL(MSection):
+ '''
+ Specifies a constraint on the super cell in constant pressure dynamics or geometry
+ optimizations. The supercell may only shrink or grow in z-direction. Should be very
+ useful for ``dense slab'' configurations, e.g. a water layer between solid slabs.
+ \\textbf{Please note:} this is by no means intended to give a statistically meaningful
+ ensemble, but merely to provide a tool for efficient equilibration of a specific class
+ of system.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.ZFLEXIBLE_CELL'))
+
+ x_cpmd_input_SYSTEM_ZFLEXIBLE_CELL_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword ZFLEXIBLE_CELL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.ZFLEXIBLE_CELL_options'))
+
+ x_cpmd_input_SYSTEM_ZFLEXIBLE_CELL_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword ZFLEXIBLE_CELL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM.ZFLEXIBLE_CELL_parameters'))
+
+
+class x_cpmd_section_input_SYSTEM(MSection):
+ '''
+ Simulation cell and plane wave parameters (\\textbf{required}).
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM'))
+
+ x_cpmd_input_SYSTEM_default_keyword = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters that are present in the section SYSTEM even without a keyword.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_SYSTEM_default_keyword'))
+
+ x_cpmd_section_input_SYSTEM_ACCEPTOR = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_ACCEPTOR'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.ACCEPTOR'))
+
+ x_cpmd_section_input_SYSTEM_ANGSTROM = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_ANGSTROM'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.ANGSTROM'))
+
+ x_cpmd_section_input_SYSTEM_CELL = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_CELL'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.CELL'))
+
+ x_cpmd_section_input_SYSTEM_CHARGE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_CHARGE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.CHARGE'))
+
+ x_cpmd_section_input_SYSTEM_CHECK_SYMMETRY = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_CHECK_SYMMETRY'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.CHECK_SYMMETRY'))
+
+ x_cpmd_section_input_SYSTEM_CLASSICAL_CELL = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_CLASSICAL_CELL'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.CLASSICAL_CELL'))
+
+ x_cpmd_section_input_SYSTEM_CLUSTER = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_CLUSTER'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.CLUSTER'))
+
+ x_cpmd_section_input_SYSTEM_CONSTANT_CUTOFF = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_CONSTANT_CUTOFF'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.CONSTANT_CUTOFF'))
+
+ x_cpmd_section_input_SYSTEM_COUPLINGS_LINRES = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_COUPLINGS_LINRES'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.COUPLINGS_LINRES'))
+
+ x_cpmd_section_input_SYSTEM_COUPLINGS_NSURF = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_COUPLINGS_NSURF'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.COUPLINGS_NSURF'))
+
+ x_cpmd_section_input_SYSTEM_COUPLINGS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_COUPLINGS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.COUPLINGS'))
+
+ x_cpmd_section_input_SYSTEM_CUTOFF = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_CUTOFF'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.CUTOFF'))
+
+ x_cpmd_section_input_SYSTEM_DENSITY_CUTOFF = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_DENSITY_CUTOFF'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.DENSITY_CUTOFF'))
+
+ x_cpmd_section_input_SYSTEM_DONOR = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_DONOR'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.DONOR'))
+
+ x_cpmd_section_input_SYSTEM_DUAL = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_DUAL'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.DUAL'))
+
+ x_cpmd_section_input_SYSTEM_ENERGY_PROFILE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_ENERGY_PROFILE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.ENERGY_PROFILE'))
+
+ x_cpmd_section_input_SYSTEM_EXTERNAL_FIELD = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_EXTERNAL_FIELD'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.EXTERNAL_FIELD'))
+
+ x_cpmd_section_input_SYSTEM_HFX_CUTOFF = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_HFX_CUTOFF'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.HFX_CUTOFF'))
+
+ x_cpmd_section_input_SYSTEM_ISOTROPIC_CELL = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_ISOTROPIC_CELL'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.ISOTROPIC_CELL'))
+
+ x_cpmd_section_input_SYSTEM_KPOINTS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_KPOINTS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.KPOINTS'))
+
+ x_cpmd_section_input_SYSTEM_LOW_SPIN_EXCITATION_LSETS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_LOW_SPIN_EXCITATION_LSETS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.LOW_SPIN_EXCITATION_LSETS'))
+
+ x_cpmd_section_input_SYSTEM_LOW_SPIN_EXCITATION = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_LOW_SPIN_EXCITATION'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.LOW_SPIN_EXCITATION'))
+
+ x_cpmd_section_input_SYSTEM_LSE_PARAMETERS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_LSE_PARAMETERS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.LSE_PARAMETERS'))
+
+ x_cpmd_section_input_SYSTEM_MESH = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_MESH'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.MESH'))
+
+ x_cpmd_section_input_SYSTEM_MULTIPLICITY = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_MULTIPLICITY'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.MULTIPLICITY'))
+
+ x_cpmd_section_input_SYSTEM_NSUP = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_NSUP'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.NSUP'))
+
+ x_cpmd_section_input_SYSTEM_OCCUPATION = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_OCCUPATION'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.OCCUPATION'))
+
+ x_cpmd_section_input_SYSTEM_POINT_GROUP = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_POINT_GROUP'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.POINT_GROUP'))
+
+ x_cpmd_section_input_SYSTEM_POISSON_SOLVER = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_POISSON_SOLVER'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.POISSON_SOLVER'))
+
+ x_cpmd_section_input_SYSTEM_POLYMER = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_POLYMER'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.POLYMER'))
+
+ x_cpmd_section_input_SYSTEM_PRESSURE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_PRESSURE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.PRESSURE'))
+
+ x_cpmd_section_input_SYSTEM_REFERENCE_CELL = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_REFERENCE_CELL'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.REFERENCE_CELL'))
+
+ x_cpmd_section_input_SYSTEM_SCALE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_SCALE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.SCALE'))
+
+ x_cpmd_section_input_SYSTEM_STATES = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_STATES'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.STATES'))
+
+ x_cpmd_section_input_SYSTEM_SURFACE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_SURFACE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.SURFACE'))
+
+ x_cpmd_section_input_SYSTEM_SYMMETRIZE_COORDINATES = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_SYMMETRIZE_COORDINATES'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.SYMMETRIZE_COORDINATES'))
+
+ x_cpmd_section_input_SYSTEM_SYMMETRY = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_SYMMETRY'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.SYMMETRY'))
+
+ x_cpmd_section_input_SYSTEM_TESR = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_TESR'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.TESR'))
+
+ x_cpmd_section_input_SYSTEM_WCUT = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_WCUT'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.WCUT'))
+
+ x_cpmd_section_input_SYSTEM_WGAUSS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_WGAUSS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.WGAUSS'))
+
+ x_cpmd_section_input_SYSTEM_ZFLEXIBLE_CELL = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM_ZFLEXIBLE_CELL'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM.ZFLEXIBLE_CELL'))
+
+
+class x_cpmd_section_input_TDDFT_DAVIDSON_RDIIS(MSection):
+ '''
+ This keyword controls the residual DIIS method for TDDFT diagonalization. This method
+ is used at the end of a DAVIDSON diagonalization for roots that are not yet converged.
+ The first number gives the maxium iterations, the second the maximum allowed restarts,
+ and the third the maximum residual allowed when the method is invoked.
+
+ \\textbf{Default} values are \\defaultvalue{20}, \\defaultvalue{3} and
+ \\defaultvalue{$10^{-3}$}.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_TDDFT.DAVIDSON_RDIIS'))
+
+ x_cpmd_input_TDDFT_DAVIDSON_RDIIS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword DAVIDSON_RDIIS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_TDDFT.DAVIDSON_RDIIS_options'))
+
+ x_cpmd_input_TDDFT_DAVIDSON_RDIIS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword DAVIDSON_RDIIS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_TDDFT.DAVIDSON_RDIIS_parameters'))
+
+
+class x_cpmd_section_input_TDDFT_DIAGONALIZER(MSection):
+ '''
+ Specify the iterative diagonalizer to be used.
+
+ \\textbf{Defaults} are {\\sl DAVIDSON} for the Tamm--Dancoff method, {\\sl NONHERMIT} (a
+ non-hermitian Davidson method) for TDDFT LR and {\\sl PCG} (Conjugate gradients) for
+ the optimized subspace method. The additional keyword {\\sl MINIMIZE} applies to the
+ PCG method only. It forces a line minimization with quadratic search.
+
+ \\textbf{Default} is \\defaultvalue{not to use line minimization}.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_TDDFT.DIAGONALIZER'))
+
+ x_cpmd_input_TDDFT_DIAGONALIZER_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword DIAGONALIZER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_TDDFT.DIAGONALIZER_options'))
+
+ x_cpmd_input_TDDFT_DIAGONALIZER_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword DIAGONALIZER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_TDDFT.DIAGONALIZER_parameters'))
+
+
+class x_cpmd_section_input_TDDFT_EXTPOT(MSection):
+ '''
+ Non adiabatic (nonadiabatic, non-adiabatic) Tully's trajectory surface hopping
+ dynamics using TDDFT energies and forces, coupled with an external
+ field~\\cite{tavernelli2010}. To be used together with the keywords
+ \\refkeyword{MOLECULAR DYNAMICS} BO, \\refkeyword{TDDFT} in the \\&CPMD section, and
+ \\refkeyword{T-SHTDDFT} in the \\&TDDFT section. Do NOT use the keyword
+ \\refkeyword{T-SHTDDFT} together with the keyword \\refkeyword{SURFACE HOPPING} in
+ \\&CPMD, which invokes the SH scheme based on \\refkeyword{ROKS}~\\cite{surfhop} (see
+ \\refkeyword{SURFACE HOPPING}). This keyword follow the same principle as described for
+ the keyword \\refkeyword{T-SHTDDFT}, except that, in the present dynamics, the
+ trajectory starts on the ground state and is coupled with an external field through
+ the equations of motion for the amplitudes of Tully's trajectory surface hopping.
+ According to the evolution of the amplitudes of the different excited states, the
+ running trajectory can jump on an excited state. From there, deactivation through
+ nonradiative processes is possible, within the normal trajectory surface hopping
+ scheme. Parameter \\textit{aampl}, \\textit{adir}, \\textit{afreq}, and \\textit{apara1}
+ are read from the next line. The amplitude of the vector potential is provided in
+ \\textit{aampl} and its polarization is given in \\textit{adir} (1 = x-polarized, 2 =
+ y-polarized, 3 = z-polarized, 4 = all components). The keyword \\textit{afreq} gives
+ the frequency of the field and \\textit{apara1} is a free parameter for a specific
+ user-specified pulse. Important points: the applied electromagnetic field needs to be
+ hard coded in the subroutine sh\\_tddft.F, in the subroutine SH\\_EXTPOT. The vector
+ potential is used for the coupling with the amplitudes equations. Be careful to use a
+ time step small enough for a correct description of the pulse. The pulse is printed in
+ the file SH\\_EXTPT.dat (step, A(t), E(t)).
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_TDDFT.EXTPOT'))
+
+ x_cpmd_input_TDDFT_EXTPOT_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword EXTPOT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_TDDFT.EXTPOT_options'))
+
+ x_cpmd_input_TDDFT_EXTPOT_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword EXTPOT.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_TDDFT.EXTPOT_parameters'))
+
+
+class x_cpmd_section_input_TDDFT_FORCE_STATE(MSection):
+ '''
+ The state for which the forces are calculated is read from the next line. Default is
+ for state 1.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_TDDFT.FORCE_STATE'))
+
+ x_cpmd_input_TDDFT_FORCE_STATE_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword FORCE_STATE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_TDDFT.FORCE_STATE_options'))
+
+ x_cpmd_input_TDDFT_FORCE_STATE_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword FORCE_STATE.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_TDDFT.FORCE_STATE_parameters'))
+
+
+class x_cpmd_section_input_TDDFT_LOCALIZATION(MSection):
+ '''
+ Use localized orbitals in the TDDFT calculation. Default is to use canonical orbitals.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_TDDFT.LOCALIZATION'))
+
+ x_cpmd_input_TDDFT_LOCALIZATION_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword LOCALIZATION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_TDDFT.LOCALIZATION_options'))
+
+ x_cpmd_input_TDDFT_LOCALIZATION_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword LOCALIZATION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_TDDFT.LOCALIZATION_parameters'))
+
+
+class x_cpmd_section_input_TDDFT_MOLECULAR_STATES(MSection):
+ '''
+ Calculate and group Kohn--Sham orbitals into molecular states for a TDDFT calculation.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_TDDFT.MOLECULAR_STATES'))
+
+ x_cpmd_input_TDDFT_MOLECULAR_STATES_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword MOLECULAR_STATES.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_TDDFT.MOLECULAR_STATES_options'))
+
+ x_cpmd_input_TDDFT_MOLECULAR_STATES_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword MOLECULAR_STATES.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_TDDFT.MOLECULAR_STATES_parameters'))
+
+
+class x_cpmd_section_input_TDDFT_PCG_PARAMETER(MSection):
+ '''
+ The parameters for the PCG diagonalization are read from the next line. If {\\sl
+ MINIMIZE} was used in the \\refkeyword{DIAGONALIZER} then the total number of steps
+ (default 100) and the convergence criteria (default $10^{-8}$) are read from the next
+ line. Without minimization in addition the step length (default 0.5) has also to be
+ given.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_TDDFT.PCG_PARAMETER'))
+
+ x_cpmd_input_TDDFT_PCG_PARAMETER_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword PCG_PARAMETER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_TDDFT.PCG_PARAMETER_options'))
+
+ x_cpmd_input_TDDFT_PCG_PARAMETER_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword PCG_PARAMETER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_TDDFT.PCG_PARAMETER_parameters'))
+
+
+class x_cpmd_section_input_TDDFT_PROPERTY(MSection):
+ '''
+ Calculate properties of excited states at the end of an \\refkeyword{ELECTRONIC
+ SPECTRA} calculations. default is to calculate properties for all states. Adding the
+ keyword {\\bf STATE} allows to restrict the calculation to only one state. The number
+ of the state is read from the next line.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_TDDFT.PROPERTY'))
+
+ x_cpmd_input_TDDFT_PROPERTY_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword PROPERTY.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_TDDFT.PROPERTY_options'))
+
+ x_cpmd_input_TDDFT_PROPERTY_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword PROPERTY.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_TDDFT.PROPERTY_parameters'))
+
+
+class x_cpmd_section_input_TDDFT_REORDER_LOCAL(MSection):
+ '''
+ Reorder the localized states according to a distance criteria. The number of reference
+ atoms is read from the next line. On the following line the position of the reference
+ atoms within the set of all atoms has to be given. The keyword \\refkeyword{LOCALIZE}
+ is automatically set. The minimum distance of the center of charge of each state to
+ the reference atoms is calculated and the states are ordered with respect to
+ decreasing distance. Together with the {\\sl SUBSPACE} option in a \\refkeyword{TAMM-
+ DANCOFF} calculation this can be used to select specific states for a calculation.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_TDDFT.REORDER_LOCAL'))
+
+ x_cpmd_input_TDDFT_REORDER_LOCAL_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword REORDER_LOCAL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_TDDFT.REORDER_LOCAL_options'))
+
+ x_cpmd_input_TDDFT_REORDER_LOCAL_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword REORDER_LOCAL.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_TDDFT.REORDER_LOCAL_parameters'))
+
+
+class x_cpmd_section_input_TDDFT_REORDER(MSection):
+ '''
+ Reorder the canonical Kohn--Sham orbitals prior to a TDDFT calculation. The number of
+ states to be reordered is read from the next line. On the following line the final
+ rank of each states has to be given. The first number given corresponds to the HOMO,
+ the next to the HOMO - 1 and so on. All states down to the last one changed have to be
+ specified, no holes are allowed. This keyword can be used together with the {\\sl
+ SUBSPACE} option in a \\refkeyword{TAMM-DANCOFF} calculation to select arbitrary
+ states. Default is to use the ordering of states according to the Kohn--Sham
+ eigenvalues.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_TDDFT.REORDER'))
+
+ x_cpmd_input_TDDFT_REORDER_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword REORDER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_TDDFT.REORDER_options'))
+
+ x_cpmd_input_TDDFT_REORDER_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword REORDER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_TDDFT.REORDER_parameters'))
+
+
+class x_cpmd_section_input_TDDFT_ROTATION_PARAMETER(MSection):
+ '''
+ The parameters for the orbital rotations in an optimized subspace calculation (see
+ \\refkeyword{TAMM-DANCOFF}) are read from the next line. The total number of iterations
+ (default 50), the convergence criteria (default $10^{-6}$) and the step size (default
+ 0.5) have to be given.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_TDDFT.ROTATION_PARAMETER'))
+
+ x_cpmd_input_TDDFT_ROTATION_PARAMETER_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword ROTATION_PARAMETER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_TDDFT.ROTATION_PARAMETER_options'))
+
+ x_cpmd_input_TDDFT_ROTATION_PARAMETER_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword ROTATION_PARAMETER.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_TDDFT.ROTATION_PARAMETER_parameters'))
+
+
+class x_cpmd_section_input_TDDFT(MSection):
+ '''
+ Input for TDDFT calculations
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_TDDFT'))
+
+ x_cpmd_input_TDDFT_default_keyword = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters that are present in the section TDDFT even without a keyword.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_TDDFT_default_keyword'))
+
+ x_cpmd_section_input_TDDFT_DAVIDSON_RDIIS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_TDDFT_DAVIDSON_RDIIS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_TDDFT.DAVIDSON_RDIIS'))
+
+ x_cpmd_section_input_TDDFT_DIAGONALIZER = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_TDDFT_DIAGONALIZER'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_TDDFT.DIAGONALIZER'))
+
+ x_cpmd_section_input_TDDFT_EXTPOT = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_TDDFT_EXTPOT'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_TDDFT.EXTPOT'))
+
+ x_cpmd_section_input_TDDFT_FORCE_STATE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_TDDFT_FORCE_STATE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_TDDFT.FORCE_STATE'))
+
+ x_cpmd_section_input_TDDFT_LOCALIZATION = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_TDDFT_LOCALIZATION'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_TDDFT.LOCALIZATION'))
+
+ x_cpmd_section_input_TDDFT_MOLECULAR_STATES = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_TDDFT_MOLECULAR_STATES'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_TDDFT.MOLECULAR_STATES'))
+
+ x_cpmd_section_input_TDDFT_PCG_PARAMETER = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_TDDFT_PCG_PARAMETER'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_TDDFT.PCG_PARAMETER'))
+
+ x_cpmd_section_input_TDDFT_PROPERTY = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_TDDFT_PROPERTY'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_TDDFT.PROPERTY'))
+
+ x_cpmd_section_input_TDDFT_REORDER_LOCAL = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_TDDFT_REORDER_LOCAL'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_TDDFT.REORDER_LOCAL'))
+
+ x_cpmd_section_input_TDDFT_REORDER = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_TDDFT_REORDER'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_TDDFT.REORDER'))
+
+ x_cpmd_section_input_TDDFT_ROTATION_PARAMETER = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_TDDFT_ROTATION_PARAMETER'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_TDDFT.ROTATION_PARAMETER'))
+
+
+class x_cpmd_section_input_VDW_VDW_PARAMETERS(MSection):
+ '''
+ Parameters for empirical van der Waals correction schemes are set with the keyword.
+ This requires the \\refkeyword{VDW CORRECTION} keyword to be set in the \\&CPMD section.
+ For Grimme's {\\bf DFT-D2} type (see below) an automatic assignment of the parameters
+ can be requested by putting {\\bf ALL DFT-D2} on the next line. Otherwise the number of
+ pairs {\\itshape NVDW} is read from the next line and followed by {\\itshape NVDW} lines
+ of parameters: {\\itshape TYPE}, $\\alpha$, $\\beta$, $C_6^{\\alpha\\beta}$,
+ $R_0^{\\alpha\\beta}$, and $d$ for each pair of atom types $\\alpha$ and $\\beta$, where
+ $\\alpha$ and $\\beta$ are the indexes of pseudopotentials (and their associated groups
+ of atoms) in the order they are listed in the \\&ATOMS section. For type {\\bf DFT-D2}
+ only $\\alpha$ and $\\beta$ are required. If the other parameters are ommited the
+ internal table of parameters is used. % Note: References to two papers by R. LeSar
+ have % been removed from this entry because Elstner's % damping function is quite
+ different from LeSars, % Elstner does not reference LeSar's work, % and LeSar's
+ damping function was adopted from % earlier work (ie., LeSar was not the first to %
+ use such corrections.) It does appear that % LeSar's function may be in the CPMD
+ source code, % but it is commented out. A presently implemented damped dispersion
+ model, described by M. Elstner {\\itshape et al.}\\cite{Elstner}, having the same form
+ as that constructed by Mooij {\\itshape et al.}\\cite{mooij:99}, is activated by
+ specifying {\\bf C6} as {\\itshape TYPE}. This model is expressed as % Elstner's
+ Damping function: \\begin{equation} \\label{elstner-damping-function} %\\ref{elstner-
+ damping-function} E_{vdW} = \\sum_{ij}
+ \\frac{C_6^{\\alpha\\beta}}{{R^{\\alpha\\beta}_{ij}}^6} \\left(1 - \\exp{ \\left[-d
+ \\left(\\frac{R^{\\alpha\\beta}_{ij}}{R^{\\alpha\\beta}_0} \\right)^7 \\right]} \\right)^4.
+ \\end{equation} A table of parameters appropriate for this particular model, using the
+ PBE and BLYP functionals, is available \\cite{williams-vdw:06}. Alternatively Van der
+ Waals correction according to Grimme can be used \\cite{Grimme06} by selecting
+ {\\itshape TYPE} {\\bf DFT-D2}. \\begin{equation} E_{disp} = - s_6 \\sum_{i=1}^{N_{at} -1}
+ \\sum_{j=i+1}^{N_{at}} \\frac{C_6^{ij}}{R_{ij}^6} f_{dmp} (R_{ij}) \\end{equation} The
+ values of $C_6$ and $R_0$ are not specific that are used by this method are taken from
+ \\cite{Grimme06} and stored internally (see above for details). Namely, all elements
+ from H ($Z=1$) to Rn ($Z=86$) are available, whereas elements beyond Rn give by
+ default a zero contribution. Note that the parameter $s_6$ depends on the functional
+ used and has to be provided consistently with the DFT one chosen for the calculation.
+ The following line has to be added {S6GRIMME} and the type of functional is read from
+ the next line. One of the following labels has to be provided: {BP86, BLYP, B3LYP,
+ PBE, TPSS, REVPBE, PBE0}. Note that Grimme vdW does not support other functionals.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_VDW.VDW_PARAMETERS'))
+
+ x_cpmd_input_VDW_VDW_PARAMETERS_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword VDW_PARAMETERS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_VDW.VDW_PARAMETERS_options'))
+
+ x_cpmd_input_VDW_VDW_PARAMETERS_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword VDW_PARAMETERS.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_VDW.VDW_PARAMETERS_parameters'))
+
+
+class x_cpmd_section_input_VDW_WANNIER_CORRECTION(MSection):
+ '''
+ Between these opening and ending keywords, the partitioning of the system and the
+ calculation procedure must be selected. Three implementatons are available for
+ partitioning the system: (1) choosing a {\\it zlevel}, namely a z coordinate separating
+ the first fragment form the second (this is appropriate for cases where there are only
+ two fragments such as, for instance two graphene layers or adsorption of molecules on
+ surfaces); in this case the keyword FRAGMENT ZLEVEL must be used. (2) give reference
+ ion and a cut-off radius around which WFCs are supposed to belong to the given atom
+ or fragment; in this case the keyword FRAGMENT RADIUS must be used. (3) the system is
+ subdivided into fragments automatically detected by using predefined covalent bond
+ radii. in this case the keyword FRAGMENT BOND must be used. This is also the default
+ in case no specification is done. The syntax for the different options is: VERSION
+ iswitchvdw (method 1 \\cite{psil1} or 2 \\cite{psil2}) FRAGMENT ZLEVEL zlevel (in
+ a.u.) FRAGMENT RADIUS multifrag i radius(i) ... FRAGMENT BOND tollength
+ DAMPING a6 RESTART WANNIER ENERGY MONOMER enmonomer TOLERANCE WANNIER tolwann
+ TOLERANCE REFERENCE tolref CHANGE BONDS nboadwf i j $\\pm$ 1 CELL nxvdw nyvdw
+ nzvdw PRINT $[$INFO,FRAGMENT,C6,FORCES$]$ Note that the total number of WFCs in your
+ system depends on the spin description you use (1 for LSD, 2 for LDA). The coefficient
+ a6 is the smoothing parameter and the reference total energy intended as a sum of all
+ the total energies of your fragments (e.g. the ETOT you get by a standard calculation
+ not including vdW corrections). For a6 the suggested parameter is 20.0 \\cite{molphy}.
+ Note that the two possible vdW options, EMPIRICAL CORRECTION and WANNIER CORRECTION
+ are mutually exclusive.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_VDW.WANNIER_CORRECTION'))
+
+ x_cpmd_input_VDW_WANNIER_CORRECTION_options = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The options given for keyword WANNIER_CORRECTION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_VDW.WANNIER_CORRECTION_options'))
+
+ x_cpmd_input_VDW_WANNIER_CORRECTION_parameters = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters for keyword WANNIER_CORRECTION.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_VDW.WANNIER_CORRECTION_parameters'))
+
+
+class x_cpmd_section_input_VDW(MSection):
+ '''
+ Empirical van der Waals correction or van der Waals interaction based on Wannier
+ functions
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input_VDW'))
+
+ x_cpmd_input_VDW_default_keyword = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The parameters that are present in the section VDW even without a keyword.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_VDW_default_keyword'))
+
+ x_cpmd_section_input_VDW_VDW_PARAMETERS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_VDW_VDW_PARAMETERS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_VDW.VDW_PARAMETERS'))
+
+ x_cpmd_section_input_VDW_WANNIER_CORRECTION = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_VDW_WANNIER_CORRECTION'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_VDW.WANNIER_CORRECTION'))
+
+
+class x_cpmd_section_input(MSection):
+ '''
+ Contains the CPMD input file contents.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_input'))
+
+ x_cpmd_section_input_ATOMS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_ATOMS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_ATOMS'))
+
+ x_cpmd_section_input_BASIS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_BASIS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_BASIS'))
+
+ x_cpmd_section_input_CLASSIC = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CLASSIC'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CLASSIC'))
+
+ x_cpmd_section_input_CPMD = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_CPMD'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_CPMD'))
+
+ x_cpmd_section_input_DFT = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_DFT'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_DFT'))
+
+ x_cpmd_section_input_EXTE = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_EXTE'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_EXTE'))
+
+ x_cpmd_section_input_HARDNESS = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_HARDNESS'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_HARDNESS'))
+
+ x_cpmd_section_input_INFO = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_INFO'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_INFO'))
+
+ x_cpmd_section_input_LINRES = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_LINRES'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_LINRES'))
+
+ x_cpmd_section_input_PATH = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PATH'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PATH'))
+
+ x_cpmd_section_input_PIMD = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PIMD'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PIMD'))
+
+ x_cpmd_section_input_PROP = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PROP'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PROP'))
+
+ x_cpmd_section_input_PTDDFT = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_PTDDFT'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_PTDDFT'))
+
+ x_cpmd_section_input_QMMM = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_QMMM'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_QMMM'))
+
+ x_cpmd_section_input_RESP = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_RESP'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_RESP'))
+
+ x_cpmd_section_input_SYSTEM = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_SYSTEM'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_SYSTEM'))
+
+ x_cpmd_section_input_TDDFT = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_TDDFT'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_TDDFT'))
+
+ x_cpmd_section_input_VDW = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input_VDW'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input_VDW'))
+
+
+class section_run(public.section_run):
+
+ m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_run'))
+
+ x_cpmd_section_input = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_input'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_input'))
+
+
+m_package.__init_metainfo__()
diff --git a/cpmdparser/metainfo/cpmd_general.py b/cpmdparser/metainfo/cpmd_general.py
new file mode 100644
index 0000000000000000000000000000000000000000..2e8d1a3a7ca8de213e7c347aa22b6a67ec95e837
--- /dev/null
+++ b/cpmdparser/metainfo/cpmd_general.py
@@ -0,0 +1,927 @@
+import numpy as np # pylint: disable=unused-import
+import typing # pylint: disable=unused-import
+from nomad.metainfo import ( # pylint: disable=unused-import
+ MSection, MCategory, Category, Package, Quantity, Section, SubSection, SectionProxy,
+ Reference
+)
+from nomad.metainfo.legacy import LegacyDefinition
+
+from nomad.datamodel.metainfo import public
+
+m_package = Package(
+ name='cpmd_general_nomadmetainfo_json',
+ description='None',
+ a_legacy=LegacyDefinition(name='cpmd.general.nomadmetainfo.json'))
+
+
+class x_cpmd_section_start_information(MSection):
+ '''
+ Contains information about the starting conditions for this run
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_start_information'))
+
+ x_cpmd_start_datetime = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ CPMD run start time and date
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_start_datetime'))
+
+ x_cpmd_input_filename = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ CPMD input file name.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_input_filename'))
+
+ x_cpmd_compilation_date = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ CPMD compilation date.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_compilation_date'))
+
+ x_cpmd_process_id = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ The process id for this calculation.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_process_id'))
+
+ x_cpmd_run_user_name = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The user who launched this calculation.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_run_user_name'))
+
+ x_cpmd_run_host_name = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The host on which this calculation was made on.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_run_host_name'))
+
+
+class x_cpmd_section_run_type_information(MSection):
+ '''
+ Contains information about the run type.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_run_type_information'))
+
+ x_cpmd_time_step_ions = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The time step for ions.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_time_step_ions'))
+
+ x_cpmd_time_step_electrons = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The time step for electrons.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_time_step_electrons'))
+
+ x_cpmd_geo_opt_method = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The geometry optimization method.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_geo_opt_method'))
+
+ x_cpmd_max_steps = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ The maximum number of steps requested. In MD, this is the number of MD steps, in
+ single point calculations this is the number of scf cycles, in geometry
+ optimization this is the number of optimization steps.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_max_steps'))
+
+ x_cpmd_ion_temperature_control = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The temperature control method for ion dynamics.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_ion_temperature_control'))
+
+
+class x_cpmd_section_xc_information(MSection):
+ '''
+ Contains information about the exchange-correlation functional.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_xc_information'))
+
+
+class x_cpmd_section_system_information(MSection):
+ '''
+ Contains information about the system.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_system_information'))
+
+
+class x_cpmd_section_pseudopotential_information(MSection):
+ '''
+ Contains information about the pseudopotentials.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_pseudopotential_information'))
+
+
+class x_cpmd_section_atom_kinds(MSection):
+ '''
+ Contains information about the atomic kinds present in the calculation.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_atom_kinds'))
+
+ x_cpmd_section_atom_kind = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_atom_kind'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_atom_kind'))
+
+
+class x_cpmd_section_atom_kind(MSection):
+ '''
+ Contains information about one atomic kind.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_atom_kind'))
+
+ x_cpmd_atom_kind_label = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The label of the atomic kind.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_atom_kind_label'))
+
+ x_cpmd_atom_kind_mass = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The mass of the atomic kind.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_atom_kind_mass'))
+
+ x_cpmd_atom_kind_raggio = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The width of the ionic charge distribution (RAGGIO) of the atomic kind.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_atom_kind_raggio'))
+
+ x_cpmd_atom_kind_nlcc = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The nonlinear core correction (NLCC) of the atomic kind.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_atom_kind_nlcc'))
+
+ x_cpmd_atom_kind_pseudopotential_l = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The angular part of the pseudopotential for the atomic kind.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_atom_kind_pseudopotential_l'))
+
+ x_cpmd_atom_kind_pseudopotential_type = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The type of the pseudopotential for the atomic kind.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_atom_kind_pseudopotential_type'))
+
+
+class x_cpmd_section_supercell(MSection):
+ '''
+ Contains information about the supercell.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_supercell'))
+
+ x_cpmd_cell_symmetry = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The symmetry of the cell.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_cell_symmetry'))
+
+ x_cpmd_cell_lattice_constant = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The cell lattice constant.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_cell_lattice_constant'))
+
+ x_cpmd_cell_volume = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The cell volume.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_cell_volume'))
+
+ x_cpmd_cell_dimension = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ The cell dimension.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_cell_dimension'))
+
+ x_cpmd_lattice_vector_A1 = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Lattice vector A1
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_lattice_vector_A1'))
+
+ x_cpmd_lattice_vector_A2 = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Lattice vector A2
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_lattice_vector_A2'))
+
+ x_cpmd_lattice_vector_A3 = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Lattice vector A3
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_lattice_vector_A3'))
+
+ x_cpmd_reciprocal_lattice_vector_B1 = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Reciprocal lattice vector B1
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_reciprocal_lattice_vector_B1'))
+
+ x_cpmd_reciprocal_lattice_vector_B2 = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Reciprocal lattice vector B2
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_reciprocal_lattice_vector_B2'))
+
+ x_cpmd_reciprocal_lattice_vector_B3 = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Reciprocal lattice vector B3
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_reciprocal_lattice_vector_B3'))
+
+ x_cpmd_real_space_mesh = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Number of points in the real space mesh.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_real_space_mesh'))
+
+ x_cpmd_wave_function_cutoff = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Place wave cutoff energy for wave function.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_wave_function_cutoff'))
+
+ x_cpmd_density_cutoff = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Place wave cutoff energy for density.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_density_cutoff'))
+
+ x_cpmd_number_of_planewaves_density = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Number of plane waves for density cutoff.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_number_of_planewaves_density'))
+
+ x_cpmd_number_of_planewaves_wave_function = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Number of plane waves for wave_function cutoff.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_number_of_planewaves_wave_function'))
+
+
+class x_cpmd_section_wave_function_initialization(MSection):
+ '''
+ Contains information about the wave function initialization
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_wave_function_initialization'))
+
+
+class x_cpmd_section_scf(MSection):
+ '''
+ Contains information about self-consistent field calculation
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_scf'))
+
+ x_cpmd_section_scf_iteration = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_scf_iteration'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_scf_iteration'))
+
+
+class x_cpmd_section_scf_iteration(MSection):
+ '''
+ Contains information about the self-consistent field iteration within a wavefunction
+ optimization.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_scf_iteration'))
+
+ x_cpmd_scf_nfi = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ The scf step number (NFI).
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_scf_nfi'))
+
+ x_cpmd_scf_gemax = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Largest off-diagonal component (GEMAX) during SCF step.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_scf_gemax'))
+
+ x_cpmd_scf_cnorm = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Average of the off-diagonal components (CNORM) during SCF step.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_scf_cnorm'))
+
+ x_cpmd_scf_etot = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The total energy (ETOT) during SCF step.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_scf_etot'))
+
+ x_cpmd_scf_detot = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The difference in total energy to the previous SCF energy (DETOT).
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_scf_detot'))
+
+ x_cpmd_scf_tcpu = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The CPU time used during SCF step (TCPU).
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_scf_tcpu'))
+
+
+class x_cpmd_section_final_results(MSection):
+ '''
+ The final results after a single point calculation.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_final_results'))
+
+
+class x_cpmd_section_geo_opt_initialization(MSection):
+ '''
+ Geometry optimization initialization information.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_geo_opt_initialization'))
+
+ x_cpmd_total_number_of_molecular_structures = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Total number of molecular structures.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_total_number_of_molecular_structures'))
+
+ x_cpmd_initialized_positions = Quantity(
+ type=np.dtype(np.float64),
+ shape=['number_of_atoms', 3],
+ description='''
+ The initialized positions for geometry optimization. The ith row corresponds to
+ the position for atom number i.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_initialized_positions'))
+
+ x_cpmd_initialized_forces = Quantity(
+ type=np.dtype(np.float64),
+ shape=['number_of_atoms', 3],
+ description='''
+ The initialized forces for geometry optimization. The ith row corresponds to the
+ force for atom number i.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_initialized_forces'))
+
+ x_cpmd_geo_opt_initialization_time = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Time for initialization.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_geo_opt_initialization_time'))
+
+
+class x_cpmd_section_geo_opt_step(MSection):
+ '''
+ Contains information for a single geometry optimization step.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_geo_opt_step'))
+
+ x_cpmd_geo_opt_step_positions = Quantity(
+ type=np.dtype(np.float64),
+ shape=['number_of_atoms', 3],
+ description='''
+ The positions from a geometry optimization step. The ith row corresponds to the
+ position for atom number i.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_geo_opt_step_positions'))
+
+ x_cpmd_geo_opt_step_forces = Quantity(
+ type=np.dtype(np.float64),
+ shape=['number_of_atoms', 3],
+ description='''
+ The forces from a geometry optimization step. The ith row corresponds to the force
+ for atom number i.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_geo_opt_step_forces'))
+
+ x_cpmd_geo_opt_step_total_number_of_scf_steps = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Total number of SCF steps at the end of this geometry optimization step.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_geo_opt_step_total_number_of_scf_steps'))
+
+ x_cpmd_geo_opt_step_number = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Geometry optimization step number.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_geo_opt_step_number'))
+
+ x_cpmd_geo_opt_step_gnmax = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The largest absolute component of the force on any atom (GNMAX).
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_geo_opt_step_gnmax'))
+
+ x_cpmd_geo_opt_step_gnorm = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Average force on the atoms (GNORM).
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_geo_opt_step_gnorm'))
+
+ x_cpmd_geo_opt_step_cnstr = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The largest absolute component of a constraint force on the atoms (CNSTR).
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_geo_opt_step_cnstr'))
+
+ x_cpmd_geo_opt_step_etot = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The total energy at the end of a geometry optimization step (ETOT).
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_geo_opt_step_etot'))
+
+ x_cpmd_geo_opt_step_detot = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The difference in total energy to the previous geometry optimization step (DETOT).
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_geo_opt_step_detot'))
+
+ x_cpmd_geo_opt_step_tcpu = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The CPU time used during geometry optimization step (TCPU).
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_geo_opt_step_tcpu'))
+
+ x_cpmd_section_geo_opt_scf_iteration = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_geo_opt_scf_iteration'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_geo_opt_scf_iteration'))
+
+
+class x_cpmd_section_geo_opt_scf_iteration(MSection):
+ '''
+ Contains information about the self-consistent field iteration within a geometry
+ optimization step.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_geo_opt_scf_iteration'))
+
+ x_cpmd_geo_opt_scf_nfi = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ The scf step number (NFI) within geometry optimization step.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_geo_opt_scf_nfi'))
+
+ x_cpmd_geo_opt_scf_gemax = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Largest off-diagonal component (GEMAX) during SCF step within geometry
+ optimization step.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_geo_opt_scf_gemax'))
+
+ x_cpmd_geo_opt_scf_cnorm = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Average of the off-diagonal components (CNORM) during SCF step within geometry
+ optimization step.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_geo_opt_scf_cnorm'))
+
+ x_cpmd_geo_opt_scf_etot = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The total energy (ETOT) during SCF step within geometry optimization step.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_geo_opt_scf_etot'))
+
+ x_cpmd_geo_opt_scf_detot = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The difference in total energy to the previous SCF energy (DETOT) within geometry
+ optimization step.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_geo_opt_scf_detot'))
+
+ x_cpmd_geo_opt_scf_tcpu = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The CPU time used during SCF step (TCPU) within geometry optimization step.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_geo_opt_scf_tcpu'))
+
+
+class x_cpmd_section_md_initialization(MSection):
+ '''
+ Molecular dynamics initialization information.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_md_initialization'))
+
+
+class x_cpmd_section_md_averaged_quantities(MSection):
+ '''
+ Averaged quantities from a MD calculation.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_md_averaged_quantities'))
+
+ x_cpmd_electron_kinetic_energy_mean = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The mean electron kinetic energy.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_electron_kinetic_energy_mean'))
+
+ x_cpmd_electron_kinetic_energy_std = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The standard deviation of electron kinetic energy.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_electron_kinetic_energy_std'))
+
+ x_cpmd_ionic_temperature_mean = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The mean ionic temperature.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_ionic_temperature_mean'))
+
+ x_cpmd_ionic_temperature_std = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The standard deviation of ionic temperature.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_ionic_temperature_std'))
+
+ x_cpmd_density_functional_energy_mean = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The mean density functional energy.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_density_functional_energy_mean'))
+
+ x_cpmd_density_functional_energy_std = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The standard deviation of density functional energy.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_density_functional_energy_std'))
+
+ x_cpmd_classical_energy_mean = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The mean classical energy.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_classical_energy_mean'))
+
+ x_cpmd_classical_energy_std = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The standard deviation of classical energy.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_classical_energy_std'))
+
+ x_cpmd_conserved_energy_mean = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The mean conserved energy.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_conserved_energy_mean'))
+
+ x_cpmd_conserved_energy_std = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The standard deviation of conserved energy.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_conserved_energy_std'))
+
+ x_cpmd_nose_energy_electrons_mean = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The mean Nosé energy for electrons.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_nose_energy_electrons_mean'))
+
+ x_cpmd_nose_energy_electrons_std = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The standard deviation of Nosé energy for elctrons.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_nose_energy_electrons_std'))
+
+ x_cpmd_nose_energy_ions_mean = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The mean Nosé energy for ions.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_nose_energy_ions_mean'))
+
+ x_cpmd_nose_energy_ions_std = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The standard deviation of Nosé energy for ions.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_nose_energy_ions_std'))
+
+ x_cpmd_constraints_energy_mean = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The mean constrains energy.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_constraints_energy_mean'))
+
+ x_cpmd_constraints_energy_std = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The standard deviation of constraints energy.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_constraints_energy_std'))
+
+ x_cpmd_restraints_energy_mean = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The mean restraints energy.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_restraints_energy_mean'))
+
+ x_cpmd_restraints_energy_std = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The standard deviation of restraints energy.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_restraints_energy_std'))
+
+ x_cpmd_ion_displacement_mean = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The mean ion displacement.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_ion_displacement_mean'))
+
+ x_cpmd_ion_displacement_std = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The standard deviation of ion displacement.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_ion_displacement_std'))
+
+ x_cpmd_cpu_time_mean = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ The mean cpu time.
+ ''',
+ a_legacy=LegacyDefinition(name='x_cpmd_cpu_time_mean'))
+
+
+class x_cpmd_section_timing(MSection):
+ '''
+ Contains information about the timings.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_timing'))
+
+
+class x_cpmd_section_end_information(MSection):
+ '''
+ Contains information printed at the end of a calculation.
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_end_information'))
+
+
+class section_run(public.section_run):
+
+ m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_run'))
+
+ x_cpmd_section_start_information = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_start_information'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_start_information'))
+
+ x_cpmd_section_run_type_information = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_run_type_information'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_run_type_information'))
+
+ x_cpmd_section_system_information = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_system_information'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_system_information'))
+
+ x_cpmd_section_supercell = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_supercell'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_supercell'))
+
+ x_cpmd_section_wave_function_initialization = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_wave_function_initialization'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_wave_function_initialization'))
+
+ x_cpmd_section_md_initialization = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_md_initialization'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_md_initialization'))
+
+ x_cpmd_section_md_averaged_quantities = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_md_averaged_quantities'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_md_averaged_quantities'))
+
+ x_cpmd_section_timing = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_timing'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_timing'))
+
+ x_cpmd_section_end_information = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_end_information'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_end_information'))
+
+
+class section_method(public.section_method):
+
+ m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_method'))
+
+ x_cpmd_section_xc_information = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_xc_information'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_xc_information'))
+
+ x_cpmd_section_pseudopotential_information = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_pseudopotential_information'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_pseudopotential_information'))
+
+ x_cpmd_section_atom_kinds = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_atom_kinds'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_atom_kinds'))
+
+
+class section_single_configuration_calculation(public.section_single_configuration_calculation):
+
+ m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_single_configuration_calculation'))
+
+ x_cpmd_section_scf = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_scf'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_scf'))
+
+ x_cpmd_section_final_results = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_final_results'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_final_results'))
+
+
+class section_frame_sequence(public.section_frame_sequence):
+
+ m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_frame_sequence'))
+
+ x_cpmd_section_geo_opt_initialization = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_geo_opt_initialization'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_geo_opt_initialization'))
+
+ x_cpmd_section_geo_opt_step = SubSection(
+ sub_section=SectionProxy('x_cpmd_section_geo_opt_step'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_cpmd_section_geo_opt_step'))
+
+
+m_package.__init_metainfo__()
diff --git a/cpmdparser/versions/cpmd41/mdparser.py b/cpmdparser/versions/cpmd41/mdparser.py
index b029247a4ae78afe5e7b6ae4dd3a39c887572363..6b341ca00e1c0fd996522c073bf6ce1e3f13aad5 100644
--- a/cpmdparser/versions/cpmd41/mdparser.py
+++ b/cpmdparser/versions/cpmd41/mdparser.py
@@ -1,11 +1,11 @@
# Copyright 2016-2018 Lauri Himanen, Fawzi Mohamed, Ankit Kariryaa
-#
+#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
-#
+#
# http://www.apache.org/licenses/LICENSE-2.0
-#
+#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
@@ -208,7 +208,7 @@ class CPMDMDParser(MainHierarchicalParser):
self.backend.addArrayValues("atom_velocities", velocities, unit="bohr/(hbar/hartree)")
forces = values[:, 7:10]
- self.backend.addArrayValues("atom_forces", forces, unit="forceAu")
+ self.backend.addArrayValues("atom_forces", forces, unit="hartree / bohr")
if trajec_file_iterator is None:
pos = values[:, 1:4]
diff --git a/regtests/regtests.py b/regtests/regtests.py
index 34c2067876a1d04794104872256c41b2d4a36fd3..392721145377c058afd66b1ddd66a125c224b4d1 100644
--- a/regtests/regtests.py
+++ b/regtests/regtests.py
@@ -1,11 +1,11 @@
# Copyright 2016-2018 Lauri Himanen, Fawzi Mohamed, Ankit Kariryaa
-#
+#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
-#
+#
# http://www.apache.org/licenses/LICENSE-2.0
-#
+#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
@@ -474,14 +474,14 @@ class TestMD(unittest.TestCase):
[0.15293653991241, -0.00036559789218, -0.00039617900820],
[-0.15293653991238, 0.00036559789217, 0.00039617900820],
]),
- "forceAu"
+ "hartree / bohr"
)
expected_end = convert_unit(
np.array([
[-0.03595092814462, -0.00079338139843, -0.00085974499854],
[0.03595092814462, 0.00079338139843, 0.00085974499854],
]),
- "forceAu"
+ "hartree / bohr"
)
self.assertTrue(np.array_equal(result[0, :], expected_start))