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Commit a59650b2 authored by Pardini, Lorenzo (lopa)'s avatar Pardini, Lorenzo (lopa)
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deleted unused files

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[{
"type": "nomad_parse_events_1_0",
"mainFileUri": "file://../../test/examples/Ag/INFO.OUT",
"parserInfo": {
"version":"1.0",
"name":"exciting_parser"
},
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"metaName":"exciting_fermi_energy_scf_iteration",
"event":"addValue",
"value":1.368260294232024e-18,
"gIndex":-1
}, {
"metaName":"electronic_kinetic_energy_scf_iteration",
"event":"addValue",
"value":2.4241751263854727e-14,
"gIndex":-1
}, {
"metaName":"exciting_coulomb_energy_scf_iteration",
"event":"addValue",
"value":-4.677172530467416e-14,
"gIndex":-1
}, {
"metaName":"exciting_exchange_energy_scf_iteration",
"event":"addValue",
"value":-6.282953671705742e-16,
"gIndex":-1
}, {
"metaName":"exciting_correlation_energy_scf_iteration",
"event":"addValue",
"value":-1.242468314588104e-17,
"gIndex":-1
}, {
"metaName":"energy_sum_eigenvalues_scf_iteration",
"event":"addValue",
"value":-1.3851748207943176e-14,
"gIndex":-1
}, {
"metaName":"exciting_effective_potential_energy_scf_iteration",
"event":"addValue",
"value":-3.809349947175431e-14,
"gIndex":-1
}, {
"metaName":"exciting_coulomb_potential_energy_scf_iteration",
"event":"addValue",
"value":-3.7251254761819215e-14,
"gIndex":-1
}, {
"metaName":"energy_XC_potential_scf_iteration",
"event":"addValue",
"value":-8.422447099350883e-16,
"gIndex":-1
}, {
"metaName":"exciting_hartree_energy_scf_iteration",
"event":"addValue",
"value":7.05715130343195e-15,
"gIndex":-1
}, {
"metaName":"exciting_electron_nuclear_energy_scf_iteration",
"event":"addValue",
"value":-5.1365557368683116e-14,
"gIndex":-1
}, {
"metaName":"exciting_nuclear_nuclear_energy_scf_iteration",
"event":"addValue",
"value":-2.463319239422991e-15,
"gIndex":-1
}, {
"metaName":"exciting_madelung_energy_scf_iteration",
"event":"addValue",
"value":-2.8146097923764552e-14,
"gIndex":-1
}, {
"metaName":"exciting_core_electron_kinetic_energy_scf_iteration",
"event":"addValue",
"value":0.0,
"gIndex":-1
}, {
"metaName":"section_scf_iteration",
"event":"closeSection",
"gIndex":6
}, {
"metaName":"section_scf_iteration",
"event":"openSection",
"gIndex":7
}, {
"metaName":"energy_total_scf_iteration",
"event":"addValue",
"value":-2.317068619123627e-14,
"gIndex":-1
}, {
"metaName":"exciting_fermi_energy_scf_iteration",
"event":"addValue",
"value":1.3682629972732669e-18,
"gIndex":-1
}, {
"metaName":"electronic_kinetic_energy_scf_iteration",
"event":"addValue",
"value":2.4241755507760273e-14,
"gIndex":-1
}, {
"metaName":"exciting_coulomb_energy_scf_iteration",
"event":"addValue",
"value":-4.677172186435662e-14,
"gIndex":-1
}, {
"metaName":"exciting_exchange_energy_scf_iteration",
"event":"addValue",
"value":-6.282951534559262e-16,
"gIndex":-1
}, {
"metaName":"exciting_correlation_energy_scf_iteration",
"event":"addValue",
"value":-1.2424681183996267e-17,
"gIndex":-1
}, {
"metaName":"energy_sum_eigenvalues_scf_iteration",
"event":"addValue",
"value":-1.3851745617950095e-14,
"gIndex":-1
}, {
"metaName":"exciting_effective_potential_energy_scf_iteration",
"event":"addValue",
"value":-3.8093501125666766e-14,
"gIndex":-1
}, {
"metaName":"exciting_coulomb_potential_energy_scf_iteration",
"event":"addValue",
"value":-3.725125670269003e-14,
"gIndex":-1
}, {
"metaName":"energy_XC_potential_scf_iteration",
"event":"addValue",
"value":-8.422444229767421e-16,
"gIndex":-1
}, {
"metaName":"exciting_hartree_energy_scf_iteration",
"event":"addValue",
"value":7.057145922243603e-15,
"gIndex":-1
}, {
"metaName":"exciting_electron_nuclear_energy_scf_iteration",
"event":"addValue",
"value":-5.136554854717723e-14,
"gIndex":-1
}, {
"metaName":"exciting_nuclear_nuclear_energy_scf_iteration",
"event":"addValue",
"value":-2.463319239422991e-15,
"gIndex":-1
}, {
"metaName":"exciting_madelung_energy_scf_iteration",
"event":"addValue",
"value":-2.8146093513011606e-14,
"gIndex":-1
}, {
"metaName":"exciting_core_electron_kinetic_energy_scf_iteration",
"event":"addValue",
"value":0.0,
"gIndex":-1
}, {
"metaName":"section_scf_iteration",
"event":"closeSection",
"gIndex":7
}, {
"metaName":"section_scf_iteration",
"event":"openSection",
"gIndex":8
}, {
"metaName":"energy_total_scf_iteration",
"event":"addValue",
"value":-2.3170686246343433e-14,
"gIndex":-1
}, {
"metaName":"exciting_fermi_energy_scf_iteration",
"event":"addValue",
"value":1.3682628664809487e-18,
"gIndex":-1
}, {
"metaName":"electronic_kinetic_energy_scf_iteration",
"event":"addValue",
"value":2.4241755579826838e-14,
"gIndex":-1
}, {
"metaName":"exciting_coulomb_energy_scf_iteration",
"event":"addValue",
"value":-4.677172199340504e-14,
"gIndex":-1
}, {
"metaName":"exciting_exchange_energy_scf_iteration",
"event":"addValue",
"value":-6.282951515376389e-16,
"gIndex":-1
}, {
"metaName":"exciting_correlation_energy_scf_iteration",
"event":"addValue",
"value":-1.2424681183996267e-17,
"gIndex":-1
}, {
"metaName":"energy_sum_eigenvalues_scf_iteration",
"event":"addValue",
"value":-1.3851745745123824e-14,
"gIndex":-1
}, {
"metaName":"exciting_effective_potential_energy_scf_iteration",
"event":"addValue",
"value":-3.8093501324950657e-14,
"gIndex":-1
}, {
"metaName":"exciting_coulomb_potential_energy_scf_iteration",
"event":"addValue",
"value":-3.725125690454617e-14,
"gIndex":-1
}, {
"metaName":"energy_XC_potential_scf_iteration",
"event":"addValue",
"value":-8.422444203608956e-16,
"gIndex":-1
}, {
"metaName":"exciting_hartree_energy_scf_iteration",
"event":"addValue",
"value":7.057145849435878e-15,
"gIndex":-1
}, {
"metaName":"exciting_electron_nuclear_energy_scf_iteration",
"event":"addValue",
"value":-5.136554860346153e-14,
"gIndex":-1
}, {
"metaName":"exciting_nuclear_nuclear_energy_scf_iteration",
"event":"addValue",
"value":-2.463319239422991e-15,
"gIndex":-1
}, {
"metaName":"exciting_madelung_energy_scf_iteration",
"event":"addValue",
"value":-2.8146093541131954e-14,
"gIndex":-1
}, {
"metaName":"exciting_core_electron_kinetic_energy_scf_iteration",
"event":"addValue",
"value":0.0,
"gIndex":-1
}, {
"metaName":"section_scf_iteration",
"event":"closeSection",
"gIndex":8
}, {
"metaName":"section_scf_iteration",
"event":"openSection",
"gIndex":9
}, {
"metaName":"energy_total_scf_iteration",
"event":"addValue",
"value":-2.3170686372165646e-14,
"gIndex":-1
}, {
"metaName":"exciting_fermi_energy_scf_iteration",
"event":"addValue",
"value":1.3682629100783881e-18,
"gIndex":-1
}, {
"metaName":"electronic_kinetic_energy_scf_iteration",
"event":"addValue",
"value":2.4241755523716932e-14,
"gIndex":-1
}, {
"metaName":"exciting_coulomb_energy_scf_iteration",
"event":"addValue",
"value":-4.677172205976034e-14,
"gIndex":-1
}, {
"metaName":"exciting_exchange_energy_scf_iteration",
"event":"addValue",
"value":-6.282951549382392e-16,
"gIndex":-1
}, {
"metaName":"exciting_correlation_energy_scf_iteration",
"event":"addValue",
"value":-1.2424681183996267e-17,
"gIndex":-1
}, {
"metaName":"energy_sum_eigenvalues_scf_iteration",
"event":"addValue",
"value":-1.3851745790159978e-14,
"gIndex":-1
}, {
"metaName":"exciting_effective_potential_energy_scf_iteration",
"event":"addValue",
"value":-3.809350131387692e-14,
"gIndex":-1
}, {
"metaName":"exciting_coulomb_potential_energy_scf_iteration",
"event":"addValue",
"value":-3.7251256888938286e-14,
"gIndex":-1
}, {
"metaName":"energy_XC_potential_scf_iteration",
"event":"addValue",
"value":-8.422444249386269e-16,
"gIndex":-1
}, {
"metaName":"exciting_hartree_energy_scf_iteration",
"event":"addValue",
"value":7.057145931399065e-15,
"gIndex":-1
}, {
"metaName":"exciting_electron_nuclear_energy_scf_iteration",
"event":"addValue",
"value":-5.1365548751736417e-14,
"gIndex":-1
}, {
"metaName":"exciting_nuclear_nuclear_energy_scf_iteration",
"event":"addValue",
"value":-2.463319239422991e-15,
"gIndex":-1
}, {
"metaName":"exciting_madelung_energy_scf_iteration",
"event":"addValue",
"value":-2.81460936152912e-14,
"gIndex":-1
}, {
"metaName":"exciting_core_electron_kinetic_energy_scf_iteration",
"event":"addValue",
"value":0.0,
"gIndex":-1
}, {
"metaName":"section_scf_iteration",
"event":"closeSection",
"gIndex":9
}, {
"metaName":"section_scf_iteration",
"event":"openSection",
"gIndex":10
}, {
"metaName":"energy_total_scf_iteration",
"event":"addValue",
"value":-2.3170686369811385e-14,
"gIndex":-1
}, {
"metaName":"exciting_fermi_energy_scf_iteration",
"event":"addValue",
"value":1.3682629100783881e-18,
"gIndex":-1
}, {
"metaName":"electronic_kinetic_energy_scf_iteration",
"event":"addValue",
"value":2.424175552515565e-14,
"gIndex":-1
}, {
"metaName":"exciting_coulomb_energy_scf_iteration",
"event":"addValue",
"value":-4.67717220588448e-14,
"gIndex":-1
}, {
"metaName":"exciting_exchange_energy_scf_iteration",
"event":"addValue",
"value":-6.282951548946417e-16,
"gIndex":-1
}, {
"metaName":"exciting_correlation_energy_scf_iteration",
"event":"addValue",
"value":-1.2424681183996267e-17,
"gIndex":-1
}, {
"metaName":"energy_sum_eigenvalues_scf_iteration",
"event":"addValue",
"value":-1.3851745789506019e-14,
"gIndex":-1
}, {
"metaName":"exciting_effective_potential_energy_scf_iteration",
"event":"addValue",
"value":-3.809350131466167e-14,
"gIndex":-1
}, {
"metaName":"exciting_coulomb_potential_energy_scf_iteration",
"event":"addValue",
"value":-3.7251256889810236e-14,
"gIndex":-1
}, {
"metaName":"energy_XC_potential_scf_iteration",
"event":"addValue",
"value":-8.42244424851432e-16,
"gIndex":-1
}, {
"metaName":"exciting_hartree_energy_scf_iteration",
"event":"addValue",
"value":7.0571459296115695e-15,
"gIndex":-1
}, {
"metaName":"exciting_electron_nuclear_energy_scf_iteration",
"event":"addValue",
"value":-5.136554874903337e-14,
"gIndex":-1
}, {
"metaName":"exciting_nuclear_nuclear_energy_scf_iteration",
"event":"addValue",
"value":-2.463319239422991e-15,
"gIndex":-1
}, {
"metaName":"exciting_madelung_energy_scf_iteration",
"event":"addValue",
"value":-2.814609361393968e-14,
"gIndex":-1
}, {
"metaName":"exciting_core_electron_kinetic_energy_scf_iteration",
"event":"addValue",
"value":0.0,
"gIndex":-1
}, {
"metaName":"section_scf_iteration",
"event":"closeSection",
"gIndex":10
}, {
"metaName":"energy_total",
"event":"addValue",
"value":-2.3170686369767783e-14,
"gIndex":-1
}, {
"metaName":"exciting_fermi_energy",
"event":"addValue",
"value":1.3682629100783881e-18,
"gIndex":-1
}, {
"metaName":"electronic_kinetic_energy",
"event":"addValue",
"value":2.4241755525068455e-14,
"gIndex":-1
}, {
"metaName":"exciting_coulomb_energy",
"event":"addValue",
"value":-4.67717220587576e-14,
"gIndex":-1
}, {
"metaName":"exciting_exchange_energy",
"event":"addValue",
"value":-6.282951548946417e-16,
"gIndex":-1
}, {
"metaName":"exciting_correlation_energy",
"event":"addValue",
"value":-1.2424681183996267e-17,
"gIndex":-1
}, {
"metaName":"energy_sum_eigenvalues",
"event":"addValue",
"value":-1.3851745789462418e-14,
"gIndex":-1
}, {
"metaName":"exciting_effective_potential_energy",
"event":"addValue",
"value":-3.809350131453087e-14,
"gIndex":-1
}, {
"metaName":"exciting_coulomb_potential_energy",
"event":"addValue",
"value":-3.725125688967944e-14,
"gIndex":-1
}, {
"metaName":"energy_XC_potential",
"event":"addValue",
"value":-8.42244424851432e-16,
"gIndex":-1
}, {
"metaName":"exciting_hartree_energy",
"event":"addValue",
"value":7.0571459296551674e-15,
"gIndex":-1
}, {
"metaName":"exciting_electron_nuclear_energy",
"event":"addValue",
"value":-5.136554874903337e-14,
"gIndex":-1
}, {
"metaName":"exciting_nuclear_nuclear_energy",
"event":"addValue",
"value":-2.463319239422991e-15,
"gIndex":-1
}, {
"metaName":"exciting_madelung_energy",
"event":"addValue",
"value":-2.814609361393968e-14,
"gIndex":-1
}, {
"metaName":"exciting_core_electron_kinetic_energy",
"event":"addValue",
"value":0.0,
"gIndex":-1
}, {
"metaName":"section_single_configuration_calculation",
"event":"closeSection",
"gIndex":0
}, {
"metaName":"section_run",
"event":"closeSection",
"gIndex":0
}],
"parserStatus": "ParseSuccess"
}]
......@@ -3,7 +3,7 @@ import numpy as np
from nomadcore.simple_parser import SimpleMatcher as SM, mainFunction
from nomadcore.local_meta_info import loadJsonFile, InfoKindEl
from nomadcore.caching_backend import CachingLevel
import os, sys, json, exciting_parser_dos
import os, sys, json, exciting_parser_dos,exciting_parser_bandstructure
class ExcitingParserContext(object):
......@@ -22,11 +22,29 @@ class ExcitingParserContext(object):
def onClose_section_single_configuration_calculation(self, backend, gIndex, section):
dirPath = os.path.dirname(self.parser.fIn.name)
dosFile = os.path.join(dirPath, "dos.xml")
bandFile = os.path.join(dirPath, "bandstructure.xml")
if os.path.exists(dosFile):
with open(dosFile) as f:
exciting_parser_dos.parseDos(f, backend)
if os.path.exists(bandFile):
with open(bandFile) as g:
exciting_parser_bandstructure.parseBand(g, backend)
xc_internal_map = {
2: {'LDA_C_PZ'},
3: {'LDA_C_PW'},
4: {'LDA_C_XALPHA'},
5: {'LDA_C_VBH'},
20: {'GGA_C_PBE'},
21: {'GGA_X_PBE_R'},
22: {'GGA_C_PBE_SOL'+'GGA_X_PBE_SOL'},
26: {'GGA_X_WC'},
30: {'GGA_C_AM05'+'GGA_X_AM05'},
300: {'GGA_C_BGCP'+'GGA_X_BGCP'},
406: {'HYB_GGA_C_PBEH'+'HYB_GGA_X_PBEH'},
}
print {'GGA_C_PBE'+'+'+'GGA_X_PBE'}
# description of the input
......@@ -46,15 +64,61 @@ mainFileDescription = \
sections = ['section_system'],
subMatchers = [
SM(startReStr = r"\sLattice vectors \(cartesian\) :",
endReStr = r"\sReciprocal lattice vectors \(cartesian\) :",
sections = ["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"\sReciprocal lattice vectors \(cartesian\) :",
sections = ["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(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*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,
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(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*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(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*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(name = "functionals",
# sections = ['section_method'],
# subMatchers = [
# SM(startReStr = r"\s*Exchange-correlation type\s*:\s*(?P<exciting_xc_functional>[-0-9.]+)",
# sections = ['section_XC_functionals'],
# print exciting_xc_functional),
# XC_functional_name = ExcitingParserContext.xc_internal_map.get('exciting_xc_functional'))
# ]),
SM(name = "single configuration iteration",
startReStr = r"\|\s*Self-consistent loop started\s*\+",
sections = ["section_single_configuration_calculation"],
......@@ -80,7 +144,13 @@ mainFileDescription = \
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*Absolute change in total energy (target)\s*:\s*(?P<energy_change_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(name="final_quantities",
startReStr = r"\| Convergence targets achieved. Performing final SCF iteration\s*\+",
......@@ -100,7 +170,12 @@ mainFileDescription = \
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*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.]+)")
])
]
)
......
import setup_paths
import numpy as np
from nomadcore.simple_parser import SimpleMatcher as SM, mainFunction
from nomadcore.local_meta_info import loadJsonFile, InfoKindEl
from nomadcore.caching_backend import CachingLevel
import os, sys, json, exciting_parser_dos,exciting_parser_bandstructure
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"]
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_section_single_configuration_calculation(self, backend, gIndex, section):
dirPath = os.path.dirname(self.parser.fIn.name)
dosFile = os.path.join(dirPath, "dos.xml")
bandFile = os.path.join(dirPath, "bandstructure.xml")
if os.path.exists(dosFile):
with open(dosFile) as f:
exciting_parser_dos.parseDos(f, backend)
if os.path.exists(bandFile):
with open(bandFile) as g:
exciting_parser_bandstructure.parseBand(g, backend)
xc_internal_map = {
2: {'LDA_C_PZ'},
3: {'LDA_C_PW'},
4: {'LDA_C_XALPHA'},
5: {'LDA_C_VBH'},
20: {'GGA_C_PBE'},
21: {'GGA_X_PBE_R'},
22: {'GGA_C_PBE_SOL'+'GGA_X_PBE_SOL'},
26: {'GGA_X_WC'},
30: {'GGA_C_AM05'+'GGA_X_AM05'},
300: {'GGA_C_BGCP'+'GGA_X_BGCP'},
406: {'HYB_GGA_C_PBEH'+'HYB_GGA_X_PBEH'},
}
print {'GGA_C_PBE'+'+'+'GGA_X_PBE'}
# description of the input
mainFileDescription = \
SM(name = "root matcher",
startReStr = "",
weak = True,
subMatchers = [
SM(name = "header",
startReStr = r"\s*\|\s*EXCITING\s*(?P<program_version>[-a-zA-Z0-9]+)\s*started\s*=",
fixedStartValues={'program_name': 'exciting', 'program_basis_set_type': '(L)APW+lo' },
sections = ["section_run"],
subMatchers = [
SM(name = 'input',
startReStr = r"\|\sStarting initialization",
endReStr = r"\|\sEnding initialization",
sections = ['section_system'],
subMatchers = [
SM(startReStr = r"\sLattice vectors \(cartesian\) :",
sections = ["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"\sReciprocal lattice vectors \(cartesian\) :",
sections = ["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(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,
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(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*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(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*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(name = "functionals",
# sections = ['section_method'],
# subMatchers = [
# SM(startReStr = r"\s*Exchange-correlation type\s*:\s*(?P<exciting_xc_functional>[-0-9.]+)",
# sections = ['section_XC_functionals'],
# print exciting_xc_functional),
# XC_functional_name = ExcitingParserContext.xc_internal_map.get('exciting_xc_functional'))
# ]),
SM(name = "single configuration iteration",
startReStr = r"\|\s*Self-consistent loop started\s*\+",
sections = ["section_single_configuration_calculation"],
repeats = True,
subMatchers = [
SM(name = "scfi totE",
startReStr =r"\|\s*SCF iteration number\s*:",
sections = ["section_scf_iteration"],
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*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*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*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*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(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*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*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*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.]+)")
])
]
)
])
])
parserInfo = {
"name": "exciting_parser",
"version": "1.0"
}
metaInfoPath = os.path.normpath(os.path.join(os.path.dirname(os.path.abspath(__file__)),"../../../../nomad-meta-info/meta_info/nomad_meta_info/exciting.nomadmetainfo.json"))
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
}
if __name__ == "__main__":
# for name in metaInfoEnv.infoKinds:
# print 'nameo', name
mainFunction(mainFileDescription, metaInfoEnv, parserInfo, cachingLevelForMetaName = cachingLevelForMetaName, superContext=ExcitingParserContext())
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