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Commit 164835e9 authored by Pardini, Lorenzo (lopa)'s avatar Pardini, Lorenzo (lopa)
Browse files

updated names of metainfo with x_

parent a9882115
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parser/parser-exciting/exciting_parser_bandstructure.py
View file @ 164835e9
......@@ -12,11 +12,11 @@ class BandHandler(xml.sax.handler.ContentHandler):
def startElement(self, name, attrs):
if name == "bandstructure":
self.bandSectionGIndex = self.backend.openSection("exciting_section_bandstructure")
self.bandSectionGIndex = self.backend.openSection("x_exciting_section_bandstructure")
self.inBand = True
elif name == "point" and self.inBand:
self.backend.addValue("exciting_band_value",float(attrs.getValue('eval')))
self.backend.addValue("exciting_band_k",float(attrs.getValue('distance')))
self.backend.addValue("x_exciting_band_value",float(attrs.getValue('eval')))
self.backend.addValue("x_exciting_band_k",float(attrs.getValue('distance')))
# attrDict={}
# for name in attrs.getNames():
# attrDict[name] = attrs.getValue(name)
......@@ -25,7 +25,7 @@ class BandHandler(xml.sax.handler.ContentHandler):
def endElement(self, name):
if name == 'bandstructure':
self.inBand = False
self.backend.closeSection("exciting_section_bandstructure",self.bandSectionGIndex)
self.backend.closeSection("x_exciting_section_bandstructure",self.bandSectionGIndex)
self.bandSectionGIndex = -1
# logging.error("end element %s", name)
......
parser/parser-exciting/exciting_parser_dos.py
View file @ 164835e9
......@@ -12,11 +12,11 @@ class DosHandler(xml.sax.handler.ContentHandler):
def startElement(self, name, attrs):
if name == "dos":
self.dosSectionGIndex = self.backend.openSection("exciting_section_dos")
self.dosSectionGIndex = self.backend.openSection("x_exciting_section_dos")
self.inDos = True
elif name == "point" and self.inDos:
self.backend.addValue("exciting_dos_value",float(attrs.getValue('dos')))
self.backend.addValue("exciting_dos_energy",float(attrs.getValue('e')))
self.backend.addValue("x_exciting_dos_value",float(attrs.getValue('dos')))
self.backend.addValue("x_exciting_dos_energy",float(attrs.getValue('e')))
# attrDict={}
# for name in attrs.getNames():
# attrDict[name] = attrs.getValue(name)
......@@ -25,7 +25,7 @@ class DosHandler(xml.sax.handler.ContentHandler):
def endElement(self, name):
if name == 'dos':
self.inDos = False
self.backend.closeSection("exciting_section_dos",self.dosSectionGIndex)
self.backend.closeSection("x_exciting_section_dos",self.dosSectionGIndex)
self.dosSectionGIndex = -1
# logging.error("end element %s", name)
......
parser/parser-exciting/parser_exciting.py
View file @ 164835e9
......@@ -11,17 +11,17 @@ class ExcitingParserContext(object):
def startedParsing(self, path, parser):
self.parser=parser
def onClose_exciting_section_lattice_vectors(self, backend, gIndex, section):
latticeX = section["exciting_geometry_lattice_vector_x"]
latticeY = section["exciting_geometry_lattice_vector_y"]
latticeZ = section["exciting_geometry_lattice_vector_z"]
def onClose_x_exciting_section_lattice_vectors(self, backend, gIndex, section):
latticeX = section["x_exciting_geometry_lattice_vector_x"]
latticeY = section["x_exciting_geometry_lattice_vector_y"]
latticeZ = section["x_exciting_geometry_lattice_vector_z"]
cell = [[latticeX[0],latticeY[0],latticeZ[0]],
[latticeX[1],latticeY[1],latticeZ[1]],
[latticeX[2],latticeY[2],latticeZ[2]]]
backend.addValue("simulation_cell", cell)
def onClose_exciting_section_xc(self, backend, gIndex, section):
xcNr = section["exciting_xc_functional"][0]
def onClose_x_exciting_section_xc(self, backend, gIndex, section):
xcNr = section["x_exciting_xc_functional"][0]
xc_internal_map = {
2: ['LDA_C_PZ', 'LDA_X_PZ'],
3: ['LDA_C_PW'],
......@@ -68,54 +68,54 @@ mainFileDescription = \
sections = ['section_system'],
subMatchers = [
SM(startReStr = r"\sLattice vectors \(cartesian\) :",
sections = ["exciting_section_lattice_vectors"],
sections = ["x_exciting_section_lattice_vectors"],
subMatchers = [
SM(startReStr = r"\s*(?P<exciting_geometry_lattice_vector_x__bohr>[-+0-9.]+)\s+(?P<exciting_geometry_lattice_vector_y__bohr>[-+0-9.]+)\s+(?P<exciting_geometry_lattice_vector_z__bohr>[-+0-9.]+)", repeats = True)
SM(startReStr = r"\s*(?P<x_exciting_geometry_lattice_vector_x__bohr>[-+0-9.]+)\s+(?P<x_exciting_geometry_lattice_vector_y__bohr>[-+0-9.]+)\s+(?P<x_exciting_geometry_lattice_vector_z__bohr>[-+0-9.]+)", repeats = True)
]),
SM(startReStr = r"\sReciprocal lattice vectors \(cartesian\) :",
sections = ["exciting_section_reciprocal_lattice_vectors"],
sections = ["x_exciting_section_reciprocal_lattice_vectors"],
subMatchers = [
SM(startReStr = r"\s*(?P<exciting_geometry_reciprocal_lattice_vector_x__bohr_1>[-+0-9.]+)\s+(?P<exciting_geometry_reciprocal_lattice_vector_y__bohr_1>[-+0-9.]+)\s+(?P<exciting_geometry_reciprocal_lattice_vector_z__bohr_1>[-+0-9.]+)", repeats = True)
SM(startReStr = r"\s*(?P<x_exciting_geometry_reciprocal_lattice_vector_x__bohr_1>[-+0-9.]+)\s+(?P<x_exciting_geometry_reciprocal_lattice_vector_y__bohr_1>[-+0-9.]+)\s+(?P<x_exciting_geometry_reciprocal_lattice_vector_z__bohr_1>[-+0-9.]+)", repeats = True)
]),
SM(r"\s*Unit cell volume\s*:\s*(?P<exciting_unit_cell_volume__bohr3>[-0-9.]+)"),
SM(r"\s*Brillouin zone volume\s*:\s*(?P<exciting_brillouin_zone_volume__bohr_3>[-0-9.]+)"),
SM(r"\s*Species\s*:\s*[0-9]\s*\((?P<exciting_geometry_atom_labels>[-a-zA-Z0-9]+)\)", repeats = True,
SM(r"\s*Unit cell volume\s*:\s*(?P<x_exciting_unit_cell_volume__bohr3>[-0-9.]+)"),
SM(r"\s*Brillouin zone volume\s*:\s*(?P<x_exciting_brillouin_zone_volume__bohr_3>[-0-9.]+)"),
SM(r"\s*Species\s*:\s*[0-9]\s*\((?P<x_exciting_geometry_atom_labels>[-a-zA-Z0-9]+)\)", repeats = True,
subMatchers = [
SM(r"\s*muffin-tin radius\s*:\s*(?P<exciting_muffin_tin_radius__bohr>[-0-9.]+)"),
SM(r"\s*# of radial points in muffin-tin\s*:\s*(?P<exciting_muffin_tin_points>[-0-9.]+)"),
SM(r"\s*muffin-tin radius\s*:\s*(?P<x_exciting_muffin_tin_radius__bohr>[-0-9.]+)"),
SM(r"\s*# of radial points in muffin-tin\s*:\s*(?P<x_exciting_muffin_tin_points>[-0-9.]+)"),
SM(startReStr = r"\s*atomic positions\s*\(lattice\)\s*:\s*",
subMatchers = [
SM(r"\s*[0-9]\s*:\s*(?P<exciting_geometry_atom_positions_x__bohr>[-+0-9.]+)\s*(?P<exciting_geometry_atom_positions_y__bohr>[-+0-9.]+)\s*(?P<exciting_geometry_atom_positions_z__bohr>[-+0-9.]+)", repeats = True)
SM(r"\s*[0-9]\s*:\s*(?P<x_exciting_geometry_atom_positions_x__bohr>[-+0-9.]+)\s*(?P<x_exciting_geometry_atom_positions_y__bohr>[-+0-9.]+)\s*(?P<x_exciting_geometry_atom_positions_z__bohr>[-+0-9.]+)", repeats = True)
])
]),
SM(r"\s*k-point grid\s*:\s*(?P<exciting_number_kpoint_x>[-0-9.]+)\s+(?P<exciting_number_kpoint_y>[-0-9.]+)\s+(?P<exciting_number_kpoint_z>[-0-9.]+)"),
SM(r"\s*k-point offset\s*:\s*(?P<exciting_kpoint_offset_x>[-0-9.]+)\s+(?P<exciting_kpoint_offset_y>[-0-9.]+)\s+(?P<exciting_kpoint_offset_z>[-0-9.]+)"),
SM(r"\s*Total number of k-points\s*:\s*(?P<exciting_number_kpoints>[-0-9.]+)"),
SM(r"\s*R\^MT_min \* \|G\+k\|_max \(rgkmax\)\s*:\s*(?P<exciting_rgkmax__bohr>[-0-9.]+)"),
SM(r"\s*Maximum \|G\| for potential and density\s*:\s*(?P<exciting_gmaxvr__bohr_1>[-0-9.]+)"),
SM(r"\s*G-vector grid sizes\s*:\s*(?P<exciting_gvector_size_x>[-0-9.]+)\s+(?P<exciting_gvector_size_y>[-0-9.]+)\s+(?P<exciting_gvector_size_z>[-0-9.]+)"),
SM(r"\s*Total number of G-vectors\s*:\s*(?P<exciting_gvector_total>[-0-9.]+)"),
SM(r"\s*k-point grid\s*:\s*(?P<x_exciting_number_kpoint_x>[-0-9.]+)\s+(?P<x_exciting_number_kpoint_y>[-0-9.]+)\s+(?P<x_exciting_number_kpoint_z>[-0-9.]+)"),
SM(r"\s*k-point offset\s*:\s*(?P<x_exciting_kpoint_offset_x>[-0-9.]+)\s+(?P<x_exciting_kpoint_offset_y>[-0-9.]+)\s+(?P<x_exciting_kpoint_offset_z>[-0-9.]+)"),
SM(r"\s*Total number of k-points\s*:\s*(?P<x_exciting_number_kpoints>[-0-9.]+)"),
SM(r"\s*R\^MT_min \* \|G\+k\|_max \(rgkmax\)\s*:\s*(?P<x_exciting_rgkmax__bohr>[-0-9.]+)"),
SM(r"\s*Maximum \|G\| for potential and density\s*:\s*(?P<x_exciting_gmaxvr__bohr_1>[-0-9.]+)"),
SM(r"\s*G-vector grid sizes\s*:\s*(?P<x_exciting_gvector_size_x>[-0-9.]+)\s+(?P<x_exciting_gvector_size_y>[-0-9.]+)\s+(?P<x_exciting_gvector_size_z>[-0-9.]+)"),
SM(r"\s*Total number of G-vectors\s*:\s*(?P<x_exciting_gvector_total>[-0-9.]+)"),
SM(startReStr = r"\s*Maximum angular momentum used for\s*",
subMatchers = [
SM(r"\s*APW functions\s*:\s*(?P<exciting_lmaxapw>[-0-9.]+)")
SM(r"\s*APW functions\s*:\s*(?P<x_exciting_lmaxapw>[-0-9.]+)")
]),
SM(r"\s*Total nuclear charge\s*:\s*(?P<exciting_nuclear_charge>[-0-9.]+)"),
SM(r"\s*Total electronic charge\s*:\s*(?P<exciting_electronic_charge>[-0-9.]+)"),
SM(r"\s*Total core charge\s*:\s*(?P<exciting_core_charge>[-0-9.]+)"),
SM(r"\s*Total valence charge\s*:\s*(?P<exciting_valence_charge>[-0-9.]+)"),
SM(r"\s*Effective Wigner radius, r_s\s*:\s*(?P<exciting_wigner_radius>[-0-9.]+)"),
SM(r"\s*Number of empty states\s*:\s*(?P<exciting_empty_states>[-0-9.]+)"),
SM(r"\s*Total number of valence states\s*:\s*(?P<exciting_valence_states>[-0-9.]+)"),
SM(r"\s*Maximum Hamiltonian size\s*:\s*(?P<exciting_hamiltonian_size>[-0-9.]+)"),
SM(r"\s*Maximum number of plane-waves\s*:\s*(?P<exciting_pw>[-0-9.]+)"),
SM(r"\s*Total number of local-orbitals\s*:\s*(?P<exciting_lo>[-0-9.]+)"),
SM(r"\s*Smearing scheme\s*:\s*(?P<exciting_smearing_type>[-a-zA-Z0-9]+)"),
SM(r"\s*Smearing width\s*:\s*(?P<exciting_smearing_width__hartree>[-0-9.]+)"),
SM(r"\s*Using\s*(?P<exciting_potential_mixing>[-a-zA-Z\s*]+)\s*potential mixing"),
SM(startReStr = r"\s*Exchange-correlation type\s*:\s*(?P<exciting_xc_functional>[-0-9.]+)",
sections = ['exciting_section_xc'])
SM(r"\s*Total nuclear charge\s*:\s*(?P<x_exciting_nuclear_charge>[-0-9.]+)"),
SM(r"\s*Total electronic charge\s*:\s*(?P<x_exciting_electronic_charge>[-0-9.]+)"),
SM(r"\s*Total core charge\s*:\s*(?P<x_exciting_core_charge>[-0-9.]+)"),
SM(r"\s*Total valence charge\s*:\s*(?P<x_exciting_valence_charge>[-0-9.]+)"),
SM(r"\s*Effective Wigner radius, r_s\s*:\s*(?P<x_exciting_wigner_radius>[-0-9.]+)"),
SM(r"\s*Number of empty states\s*:\s*(?P<x_exciting_empty_states>[-0-9.]+)"),
SM(r"\s*Total number of valence states\s*:\s*(?P<x_exciting_valence_states>[-0-9.]+)"),
SM(r"\s*Maximum Hamiltonian size\s*:\s*(?P<x_exciting_hamiltonian_size>[-0-9.]+)"),
SM(r"\s*Maximum number of plane-waves\s*:\s*(?P<x_exciting_pw>[-0-9.]+)"),
SM(r"\s*Total number of local-orbitals\s*:\s*(?P<x_exciting_lo>[-0-9.]+)"),
SM(r"\s*Smearing scheme\s*:\s*(?P<x_exciting_smearing_type>[-a-zA-Z0-9]+)"),
SM(r"\s*Smearing width\s*:\s*(?P<x_exciting_smearing_width__hartree>[-0-9.]+)"),
SM(r"\s*Using\s*(?P<x_exciting_potential_mixing>[-a-zA-Z\s*]+)\s*potential mixing"),
SM(startReStr = r"\s*Exchange-correlation type\s*:\s*(?P<x_exciting_xc_functional>[-0-9.]+)",
sections = ['x_exciting_section_xc'])
]),
SM(name = "single configuration iteration",
startReStr = r"\|\s*Self-consistent loop started\s*\+",
......@@ -128,55 +128,55 @@ mainFileDescription = \
repeats = True,
subMatchers = [
SM(r"\s*Total energy\s*:\s*(?P<energy_total_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Fermi energy\s*:\s*(?P<exciting_fermi_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Fermi energy\s*:\s*(?P<x_exciting_fermi_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Kinetic energy\s*:\s*(?P<electronic_kinetic_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Coulomb energy\s*:\s*(?P<exciting_coulomb_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Exchange energy\s*:\s*(?P<exciting_exchange_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Correlation energy\s*:\s*(?P<exciting_correlation_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Coulomb energy\s*:\s*(?P<x_exciting_coulomb_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Exchange energy\s*:\s*(?P<x_exciting_exchange_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Correlation energy\s*:\s*(?P<x_exciting_correlation_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Sum of eigenvalues\s*:\s*(?P<energy_sum_eigenvalues_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Effective potential energy\s*:\s*(?P<exciting_effective_potential_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Coulomb potential energy\s*:\s*(?P<exciting_coulomb_potential_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Effective potential energy\s*:\s*(?P<x_exciting_effective_potential_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Coulomb potential energy\s*:\s*(?P<x_exciting_coulomb_potential_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*xc potential energy\s*:\s*(?P<energy_XC_potential_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Hartree energy\s*:\s*(?P<exciting_hartree_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Electron-nuclear energy\s*:\s*(?P<exciting_electron_nuclear_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Nuclear-nuclear energy\s*:\s*(?P<exciting_nuclear_nuclear_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Madelung energy\s*:\s*(?P<exciting_madelung_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Core-electron kinetic energy\s*:\s*(?P<exciting_core_electron_kinetic_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Hartree energy\s*:\s*(?P<x_exciting_hartree_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Electron-nuclear energy\s*:\s*(?P<x_exciting_electron_nuclear_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Nuclear-nuclear energy\s*:\s*(?P<x_exciting_nuclear_nuclear_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Madelung energy\s*:\s*(?P<x_exciting_madelung_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Core-electron kinetic energy\s*:\s*(?P<x_exciting_core_electron_kinetic_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Absolute change in total energy (target)\s*:\s*(?P<energy_change_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*DOS at Fermi energy \(states\/Ha\/cell\)\s*:\s*(?P<exciting_dos_fermi_scf_iteration__hartree_1>[-0-9.]+)"),
SM(r"\s*core leakage\s*:\s*(?P<exciting_core_leakage_scf_iteration>[-0-9.]+)"),
SM(r"\s*interstitial\s*:\s*(?P<exciting_interstitial_charge_scf_iteration>[-0-9.]+)"),
SM(r"\s*total charge in muffin-tins\s*:\s*(?P<exciting_total_MT_charge_scf_iteration>[-0-9.]+)"),
SM(r"\s*Estimated fundamental gap\s*:\s*(?P<exciting_gap_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Wall time \(seconds\)\s*:\s*(?P<exciting_time_scf_iteration>[-0-9.]+)"),
SM(r"\s*RMS change in effective potential \(target\)\s*:\s*(?P<exciting_effective_potential_convergence_scf_iteration>[0-9]\.[0-9]*([E]?[-]?[0-9]+))"),
SM(r"\s*Absolute change in total energy\s*\(target\)\s*:\s*(?P<exciting_energy_convergence_scf_iteration>[0-9]\.[0-9]*([E]?[-]?[0-9]+))"),
SM(r"\s*Charge distance\s*\(target\)\s*:\s*(?P<exciting_charge_convergence_scf_iteration>[0-9]\.[0-9]*([E]?[-]?[0-9]+))")
SM(r"\s*DOS at Fermi energy \(states\/Ha\/cell\)\s*:\s*(?P<x_exciting_dos_fermi_scf_iteration__hartree_1>[-0-9.]+)"),
SM(r"\s*core leakage\s*:\s*(?P<x_exciting_core_leakage_scf_iteration>[-0-9.]+)"),
SM(r"\s*interstitial\s*:\s*(?P<x_exciting_interstitial_charge_scf_iteration>[-0-9.]+)"),
SM(r"\s*total charge in muffin-tins\s*:\s*(?P<x_exciting_total_MT_charge_scf_iteration>[-0-9.]+)"),
SM(r"\s*Estimated fundamental gap\s*:\s*(?P<x_exciting_gap_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Wall time \(seconds\)\s*:\s*(?P<x_exciting_time_scf_iteration>[-0-9.]+)"),
SM(r"\s*RMS change in effective potential \(target\)\s*:\s*(?P<x_exciting_effective_potential_convergence_scf_iteration>[0-9]\.[0-9]*([E]?[-]?[0-9]+))"),
SM(r"\s*Absolute change in total energy\s*\(target\)\s*:\s*(?P<x_exciting_energy_convergence_scf_iteration>[0-9]\.[0-9]*([E]?[-]?[0-9]+))"),
SM(r"\s*Charge distance\s*\(target\)\s*:\s*(?P<x_exciting_charge_convergence_scf_iteration>[0-9]\.[0-9]*([E]?[-]?[0-9]+))")
]),
SM(name="final_quantities",
startReStr = r"\| Convergence targets achieved. Performing final SCF iteration\s*\+",
endReStr = r"\| Self-consistent loop stopped\s*\+",
subMatchers = [
SM(r"\s*Total energy\s*:\s*(?P<energy_total__hartree>[-0-9.]+)"),
SM(r"\s*Fermi energy\s*:\s*(?P<exciting_fermi_energy__hartree>[-0-9.]+)"),
SM(r"\s*Fermi energy\s*:\s*(?P<x_exciting_fermi_energy__hartree>[-0-9.]+)"),
SM(r"\s*Kinetic energy\s*:\s*(?P<electronic_kinetic_energy__hartree>[-0-9.]+)"),
SM(r"\s*Coulomb energy\s*:\s*(?P<exciting_coulomb_energy__hartree>[-0-9.]+)"),
SM(r"\s*Exchange energy\s*:\s*(?P<exciting_exchange_energy__hartree>[-0-9.]+)"),
SM(r"\s*Correlation energy\s*:\s*(?P<exciting_correlation_energy__hartree>[-0-9.]+)"),
SM(r"\s*Coulomb energy\s*:\s*(?P<x_exciting_coulomb_energy__hartree>[-0-9.]+)"),
SM(r"\s*Exchange energy\s*:\s*(?P<x_exciting_exchange_energy__hartree>[-0-9.]+)"),
SM(r"\s*Correlation energy\s*:\s*(?P<x_exciting_correlation_energy__hartree>[-0-9.]+)"),
SM(r"\s*Sum of eigenvalues\s*:\s*(?P<energy_sum_eigenvalues__hartree>[-0-9.]+)"),
SM(r"\s*Effective potential energy\s*:\s*(?P<exciting_effective_potential_energy__hartree>[-0-9.]+)"),
SM(r"\s*Coulomb potential energy\s*:\s*(?P<exciting_coulomb_potential_energy__hartree>[-0-9.]+)"),
SM(r"\s*Effective potential energy\s*:\s*(?P<x_exciting_effective_potential_energy__hartree>[-0-9.]+)"),
SM(r"\s*Coulomb potential energy\s*:\s*(?P<x_exciting_coulomb_potential_energy__hartree>[-0-9.]+)"),
SM(r"\s*xc potential energy\s*:\s*(?P<energy_XC_potential__hartree>[-0-9.]+)"),
SM(r"\s*Hartree energy\s*:\s*(?P<exciting_hartree_energy__hartree>[-0-9.]+)"),
SM(r"\s*Electron-nuclear energy\s*:\s*(?P<exciting_electron_nuclear_energy__hartree>[-0-9.]+)"),
SM(r"\s*Nuclear-nuclear energy\s*:\s*(?P<exciting_nuclear_nuclear_energy__hartree>[-0-9.]+)"),
SM(r"\s*Madelung energy\s*:\s*(?P<exciting_madelung_energy__hartree>[-0-9.]+)"),
SM(r"\s*Core-electron kinetic energy\s*:\s*(?P<exciting_core_electron_kinetic_energy__hartree>[-0-9.]+)"),
SM(r"\s*DOS at Fermi energy \(states\/Ha\/cell\)\s*:\s*(?P<exciting_dos_fermi__hartree_1>[-0-9.]+)"),
SM(r"\s*core leakage\s*:\s*(?P<exciting_core_leakage>[-0-9.]+)"),
SM(r"\s*interstitial\s*:\s*(?P<exciting_interstitial_charge>[-0-9.]+)"),
SM(r"\s*total charge in muffin-tins\s*:\s*(?P<exciting_total_MT_charge>[-0-9.]+)"),
SM(r"\s*Estimated fundamental gap\s*:\s*(?P<exciting_gap__hartree>[-0-9.]+)")
SM(r"\s*Hartree energy\s*:\s*(?P<x_exciting_hartree_energy__hartree>[-0-9.]+)"),
SM(r"\s*Electron-nuclear energy\s*:\s*(?P<x_exciting_electron_nuclear_energy__hartree>[-0-9.]+)"),
SM(r"\s*Nuclear-nuclear energy\s*:\s*(?P<x_exciting_nuclear_nuclear_energy__hartree>[-0-9.]+)"),
SM(r"\s*Madelung energy\s*:\s*(?P<x_exciting_madelung_energy__hartree>[-0-9.]+)"),
SM(r"\s*Core-electron kinetic energy\s*:\s*(?P<x_exciting_core_electron_kinetic_energy__hartree>[-0-9.]+)"),
SM(r"\s*DOS at Fermi energy \(states\/Ha\/cell\)\s*:\s*(?P<x_exciting_dos_fermi__hartree_1>[-0-9.]+)"),
SM(r"\s*core leakage\s*:\s*(?P<x_exciting_core_leakage>[-0-9.]+)"),
SM(r"\s*interstitial\s*:\s*(?P<x_exciting_interstitial_charge>[-0-9.]+)"),
SM(r"\s*total charge in muffin-tins\s*:\s*(?P<x_exciting_total_MT_charge>[-0-9.]+)"),
SM(r"\s*Estimated fundamental gap\s*:\s*(?P<x_exciting_gap__hartree>[-0-9.]+)")
])
]
)
......@@ -195,10 +195,10 @@ metaInfoPath = os.path.normpath(os.path.join(os.path.dirname(os.path.abspath(__f
metaInfoEnv, warnings = loadJsonFile(filePath = metaInfoPath, dependencyLoader = None, extraArgsHandling = InfoKindEl.ADD_EXTRA_ARGS, uri = None)
cachingLevelForMetaName = {
"exciting_geometry_lattice_vector_x":CachingLevel.Cache,
"exciting_geometry_lattice_vector_y":CachingLevel.Cache,
"exciting_geometry_lattice_vector_z":CachingLevel.Cache,
"exciting_section_lattice_vectors": CachingLevel.Ignore
"x_exciting_geometry_lattice_vector_x":CachingLevel.Cache,
"x_exciting_geometry_lattice_vector_y":CachingLevel.Cache,
"x_exciting_geometry_lattice_vector_z":CachingLevel.Cache,
"x_exciting_section_lattice_vectors": CachingLevel.Ignore
}
if __name__ == "__main__":
......
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