atom_forces _* -> atom_foces section

parent d6d32d2b
{
"meta_name":"meta_default_value",
"meta_type":"type-value",
"meta_description":[
"String giving the default value that should be assumed if no value is given"],
"meta_parent_section":"meta_info_entry",
"meta_data_type":"json",
}
......@@ -2,17 +2,12 @@
"meta_name":"atom_forces",
"meta_type":"type-value",
"meta_description":[
"Forces acting on the atoms, calculated as minus gradient of energy_total, ",
"**including** constraints, if present. The derivatives with respect to ",
"displacements of nuclei are evaluated in Cartesian coordinates. In addition, ",
"these forces are obtained by filtering out the unitary transformations ",
"(center-of-mass translations and rigid rotations for non-periodic systems, see ",
"atom_forces_free_raw for the unfiltered counterpart). Forces due to constraints ",
"such as fixed atoms, distances, angles, dihedrals, etc. are included (see ",
"atom_forces_raw for the unfiltered counterpart)."],
"meta_parent_section":"section_single_configuration_calculation",
"Forces acting on the atoms, calculated as minus gradient of atom_forces_quantity, ",
"with the constraints as describe by atom_forces_constraints. The derivatives with respect to ",
"displacements of nuclei are evaluated in Cartesian coordinates."],
"meta_parent_section":"section_atom_forces",
"meta_abstract_types":[
"atom_forces_type"],
"force_type"],
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_atoms"
......
{
"meta_name":"atom_forces_constraints",
"meta_type":"type-value",
"meta_description":[
"Specifies the treatement of the component of the forces along constraints in atomic_forces."],
"meta_parent_section":"section_atom_forces",
"meta_data_type":"string",
"meta_default_value":"undefined"
"meta_enum":[{
"meta_enum_value":"clean",
"meta_enum_description":[
"The component of the forces along the constraints is removed."]
},{
"meta_enum_value":"center-of-mass",
"meta_enum_description":[
"The constraint along the center of mass are removed: translations, and if non periodic also rotations."
]
},{
"meta_enum_value":"undefined",
"meta_enum_description":[
"The components of the force along constraints can be anything, no assumption should be done."
]
},{
"meta_enum_value":"raw",
"meta_enum_description":[
"The forces are exactly minus the gradient of atom_forces_quantity, constraints are not considered."
]
}]
}
{
"meta_name":"atom_forces_free",
"meta_type":"type-value",
"meta_description":[
"Forces acting on the atoms, calculated as minus gradient of energy_free, ",
"**including** constraints, if present. The derivatives with respect to ",
"displacements of the nuclei are evaluated in Cartesian coordinates. The ",
"(electronic) energy_free contains the information on the change in (fractional) ",
"occupation of the electronic eigenstates, which are accounted for in the ",
"derivatives, yielding a truly energy-conserved quantity. In addition, these ",
"forces are obtained by filtering out the unitary transformations ",
"(center-of-mass translations and rigid rotations for non-periodic systems, see ",
"atom_forces_free_raw for the unfiltered counterpart). Forces due to constraints ",
"such as fixed atoms, distances, angles, dihedrals, etc. are included (see ",
"atom_forces_free_raw for the unfiltered counterpart)."],
"meta_parent_section":"section_single_configuration_calculation",
"meta_abstract_types":[
"atom_forces_type"],
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_atoms"
},{
"meta_dimension_fixed":3
}],
"meta_repeats":true,
"meta_units":"N"
}
{
"meta_name":"atom_forces_free_raw",
"meta_type":"type-value",
"meta_description":[
"Forces acting on the atoms, calculated as minus gradient of energy_free, ",
"**without** constraints. The derivatives with respect to displacements of ",
"nuclei are evaluated in Cartesian coordinates. The (electronic) energy_free ",
"contains the change in (fractional) occupation of the electronic eigenstates, ",
"which are accounted for in the derivatives, yielding a truly energy-conserved ",
"quantity. These forces may contain unitary transformations (center-of-mass ",
"translations and rigid rotations for non-periodic systems) that are normally ",
"filtered separately (see atom_forces_free for the filtered counterpart). Forces ",
"due to constraints such as fixed atoms, distances, angles, dihedrals, etc. are ",
"also considered separately (see atom_forces_free for the filtered ",
"counterpart)."],
"meta_parent_section":"section_single_configuration_calculation",
"meta_abstract_types":[
"atom_forces_type"],
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_atoms"
},{
"meta_dimension_fixed":3
}],
"meta_repeats":true,
"meta_units":"N"
}
{
"meta_name":"atom_forces_quantity",
"meta_type":"type-value",
"meta_description":[
"String giving the name of the energy quantity. The forces in atom_forces are minus the gradient of the quantity specified."],
"meta_parent_section":"section_atom_forces",
"meta_data_type":"string",
"meta_default_value": "energy_total",
"meta_enum":[{
"meta_enum_value":"energy_total",
"meta_enum_description":[
"The total potential energy energy_total."
]
},{
"meta_enum_value":"energy_free",
"meta_enum_description":[
"The free energy energy_free."
]
}]
}
{
"meta_name":"atom_forces_raw",
"meta_type":"type-value",
"meta_description":[
"Forces acting on the atoms, calculated as minus gradient of energy_total, ",
"**without** constraints. The derivatives with respect to displacements of the ",
"nuclei are evaluated in Cartesian coordinates. These forces may contain unitary ",
"transformations (center-of-mass translations and rigid rotations for ",
"non-periodic systems) that are normally filtered separately (see atom_forces ",
"for the filtered counterpart). Forces due to constraints such as fixed atoms, ",
"distances, angles, dihedrals, etc. are also considered separately (see ",
"atom_forces for the filtered counterpart)."],
"meta_parent_section":"section_single_configuration_calculation",
"meta_abstract_types":[
"atom_forces_type"],
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_atoms"
},{
"meta_dimension_fixed":3
}],
"meta_repeats":true,
"meta_units":"N"
}
{
"meta_name":"atom_forces_t0",
"meta_type":"type-value",
"meta_description":[
"Forces acting on the atoms, calculated as minus gradient of energy_total_t0, ",
"**including** constraints, if present. The derivatives with respect to ",
"displacements of the nuclei are evaluated in Cartesian coordinates. In ",
"addition, these forces are obtained by filtering out the unitary ",
"transformations (center-of-mass translations and rigid rotations for ",
"non-periodic systems, see atom_forces_free_T0_raw for the unfiltered ",
"counterpart). Forces due to constraints such as fixed atoms, distances, angles, ",
"dihedrals, etc. are also included (see atom_forces_free_T0_raw for the ",
"unfiltered counterpart)."],
"meta_parent_section":"section_single_configuration_calculation",
"meta_abstract_types":[
"atom_forces_type"],
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_atoms"
},{
"meta_dimension_fixed":3
}],
"meta_repeats":true,
"meta_units":"N"
}
{
"meta_name":"atom_forces_t0_raw",
"meta_type":"type-value",
"meta_description":[
"Forces acting on the atoms, calculated as minus gradient of energy_total_t0, ",
"**without** constraints. The derivatives with respect to displacements of the ",
"nuclei are evaluated in Cartesian coordinates. These forces may contain unitary ",
"transformations (center-of-mass translations and rigid rotations for ",
"non-periodic systems) that are normally filtered separately (see atom_forces_t0 ",
"for the filtered counterpart). Forces due to constraints such as fixed atoms, ",
"distances, angles, dihedrals, etc. are also considered separately (see ",
"atom_forces_t0 for the filtered counterpart)."],
"meta_parent_section":"section_single_configuration_calculation",
"meta_abstract_types":[
"atom_forces_type"],
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_atoms"
},{
"meta_dimension_fixed":3
}],
"meta_repeats":true,
"meta_units":"N"
}
{
"meta_name":"atom_forces_type",
"meta_type":"type-abstract",
"meta_description":[
"The types of forces acting on the atoms (i.e., minus derivatives of the ",
"specific type of energy with respect to the atom ",
"position)."]
}
{
"meta_name":"force_type",
"meta_type":"type-abstract",
"meta_description":[
"Type used to describe quantities that are some kind of force (i.e., minus derivatives of an energy_type)."]
}
{
"meta_name":"section_atom_forces",
"meta_type":"type-section",
"meta_description":[
"Section keeping the forces acting on the atoms, calculated as minus gradient of atom_forces_quantity. ",
"The forces themselves are in atom_forces, the treatement of forces along constraints is described in atom_forces_constraints"],
"meta_parent_section":"section_single_configuration_calculation",
"meta_repeats":true,
}
......@@ -21,7 +21,14 @@ energy_T0_per_atom -> energy_t0_per_atom
XC_functional -> xc_functional
energy_hartree_fock_X_scaled -> energy_hartree_fock_x_scaled
energy_total_T0_per_atom_scf_iteration -> energy_total_t0_per_atom_scf_iteration
atom_forces_T0 -> atom_forces_t0
atom_forces_T0_raw -> atom_forces_xxx_t0_raw
atom_forces_t0_raw -> atom_forces_xxx_t0_raw
atom_forces_T0 -> atom_forces_xxx_t0
atom_forces_t0 -> atom_forces_xxx_t0
atom_forces_raw -> atom_forces_xxx_raw
atom_forces_free_raw -> atom_forces_xxx_free_raw
atom_forces_free -> atom_forces_xxx_free
atom_forces -> atom_forces_xxx
van_der_Waals_method -> van_der_waals_method
spin_S2 -> spin_s2
energy_XC_functional -> energy_xc_functional
......@@ -31,7 +38,6 @@ energy_XC_scf_iteration -> energy_xc_scf_iteration
settings_van_der_Waals -> settings_van_der_waals
energy_C -> energy_c
energy_XC_potential -> energy_xc_potential
atom_forces_T0_raw -> atom_forces_t0_raw
section_energy_van_der_Waals -> section_energy_van_der_waals
XC_method_current -> xc_method_current
settings_Monte_Carlo -> settings_monte_carlo
......
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