From a59650b24498f542002fc5b6075672be47e6c8b0 Mon Sep 17 00:00:00 2001
From: lopa <pardini@physik.hu-berlin.de>
Date: Mon, 6 Jun 2016 16:40:42 +0200
Subject: [PATCH] deleted unused files
---
parser/parser-exciting/bbb | 0
parser/parser-exciting/kkkkkkk | 1256 --------------------
parser/parser-exciting/parser_exciting.py | 89 +-
parser/parser-exciting/pparser_exciting.py | 206 ----
4 files changed, 82 insertions(+), 1469 deletions(-)
delete mode 100644 parser/parser-exciting/bbb
delete mode 100644 parser/parser-exciting/kkkkkkk
delete mode 100644 parser/parser-exciting/pparser_exciting.py
diff --git a/parser/parser-exciting/bbb b/parser/parser-exciting/bbb
deleted file mode 100644
index e69de29..0000000
diff --git a/parser/parser-exciting/kkkkkkk b/parser/parser-exciting/kkkkkkk
deleted file mode 100644
index b2fc675..0000000
--- a/parser/parser-exciting/kkkkkkk
+++ /dev/null
@@ -1,1256 +0,0 @@
-[{
- "type": "nomad_parse_events_1_0",
- "mainFileUri": "file://../../test/examples/Ag/INFO.OUT",
- "parserInfo": {
- "version":"1.0",
- "name":"exciting_parser"
-},
- "events": [{
- "metaName":"section_run",
- "event":"openSection",
- "gIndex":0
-}, {
- "metaName":"program_version",
- "event":"addValue",
- "value":"BORON-10",
- "gIndex":-1
-}, {
- "metaName":"program_name",
- "event":"addValue",
- "value":"exciting",
- "gIndex":-1
-}, {
- "metaName":"program_basis_set_type",
- "event":"addValue",
- "value":"(L)APW+lo",
- "gIndex":-1
-}, {
- "metaName":"section_system",
- "event":"openSection",
- "gIndex":0
-}, {
- "metaName":"simulation_cell",
- "event":"addValue",
- "value":[
- [
- 2.0426504920467337e-10,
- 2.0426504920467337e-10,
- 0.0
- ],
- [
- 2.0426504920467337e-10,
- 0.0,
- 2.0426504920467337e-10
- ],
- [
- 0.0,
- 2.0426504920467337e-10,
- 2.0426504920467337e-10
- ]
- ],
- "gIndex":-1
-}, {
- "metaName":"exciting_section_reciprocal_lattice_vectors",
- "event":"openSection",
- "gIndex":0
-}, {
- "metaName":"exciting_geometry_reciprocal_lattice_vector_y",
- "event":"addValue",
- "value":15379981380.330822,
- "gIndex":-1
-}, {
- "metaName":"exciting_geometry_reciprocal_lattice_vector_x",
- "event":"addValue",
- "value":15379981380.330822,
- "gIndex":-1
-}, {
- "metaName":"exciting_geometry_reciprocal_lattice_vector_z",
- "event":"addValue",
- "value":-15379981380.330822,
- "gIndex":-1
-}, {
- "metaName":"exciting_geometry_reciprocal_lattice_vector_y",
- "event":"addValue",
- "value":-15379981380.330822,
- "gIndex":-1
-}, {
- "metaName":"exciting_geometry_reciprocal_lattice_vector_x",
- "event":"addValue",
- "value":15379981380.330822,
- "gIndex":-1
-}, {
- "metaName":"exciting_geometry_reciprocal_lattice_vector_z",
- "event":"addValue",
- "value":15379981380.330822,
- "gIndex":-1
-}, {
- "metaName":"exciting_geometry_reciprocal_lattice_vector_y",
- "event":"addValue",
- "value":15379981380.330822,
- "gIndex":-1
-}, {
- "metaName":"exciting_geometry_reciprocal_lattice_vector_x",
- "event":"addValue",
- "value":-15379981380.330822,
- "gIndex":-1
-}, {
- "metaName":"exciting_geometry_reciprocal_lattice_vector_z",
- "event":"addValue",
- "value":15379981380.330822,
- "gIndex":-1
-}, {
- "metaName":"exciting_section_reciprocal_lattice_vectors",
- "event":"closeSection",
- "gIndex":0
-}, {
- "metaName":"exciting_unit_cell_volume",
- "event":"addValue",
- "value":1.7045595750773085e-29,
- "gIndex":-1
-}, {
- "metaName":"exciting_brillouin_zone_volume",
- "event":"addValue",
- "value":1.4552158637860084e+31,
- "gIndex":-1
-}, {
- "metaName":"exciting_geometry_atom_labels",
- "event":"addValue",
- "value":"Ag",
- "gIndex":-1
-}, {
- "metaName":"exciting_muffin_tin_radius",
- "event":"addValue",
- "value":1.05835442134e-10,
- "gIndex":-1
-}, {
- "metaName":"exciting_muffin_tin_points",
- "event":"addValue",
- "value":400,
- "gIndex":-1
-}, {
- "metaName":"exciting_geometry_atom_positions_x",
- "event":"addValue",
- "value":0.0,
- "gIndex":-1
-}, {
- "metaName":"exciting_geometry_atom_positions_z",
- "event":"addValue",
- "value":0.0,
- "gIndex":-1
-}, {
- "metaName":"exciting_geometry_atom_positions_y",
- "event":"addValue",
- "value":0.0,
- "gIndex":-1
-}, {
- "metaName":"exciting_number_kpoint_z",
- "event":"addValue",
- "value":2.0,
- "gIndex":-1
-}, {
- "metaName":"exciting_number_kpoint_x",
- "event":"addValue",
- "value":2.0,
- "gIndex":-1
-}, {
- "metaName":"exciting_number_kpoint_y",
- "event":"addValue",
- "value":2.0,
- "gIndex":-1
-}, {
- "metaName":"exciting_number_kpoints",
- "event":"addValue",
- "value":3.0,
- "gIndex":-1
-}, {
- "metaName":"exciting_rgkmax",
- "event":"addValue",
- "value":3.70424047469e-10,
- "gIndex":-1
-}, {
- "metaName":"exciting_gmaxvr",
- "event":"addValue",
- "value":226767135054.9394,
- "gIndex":-1
-}, {
- "metaName":"exciting_gvector_size_z",
- "event":"addValue",
- "value":24.0,
- "gIndex":-1
-}, {
- "metaName":"exciting_gvector_size_x",
- "event":"addValue",
- "value":24.0,
- "gIndex":-1
-}, {
- "metaName":"exciting_gvector_size_y",
- "event":"addValue",
- "value":24.0,
- "gIndex":-1
-}, {
- "metaName":"exciting_gvector_total",
- "event":"addValue",
- "value":3383.0,
- "gIndex":-1
-}, {
- "metaName":"exciting_lmaxapw",
- "event":"addValue",
- "value":8.0,
- "gIndex":-1
-}, {
- "metaName":"exciting_nuclear_charge",
- "event":"addValue",
- "value":-47.0,
- "gIndex":-1
-}, {
- "metaName":"exciting_electronic_charge",
- "event":"addValue",
- "value":47.0,
- "gIndex":-1
-}, {
- "metaName":"exciting_core_charge",
- "event":"addValue",
- "value":28.0,
- "gIndex":-1
-}, {
- "metaName":"exciting_valence_charge",
- "event":"addValue",
- "value":19.0,
- "gIndex":-1
-}, {
- "metaName":"exciting_wigner_radius",
- "event":"addValue",
- "value":0.83600224,
- "gIndex":-1
-}, {
- "metaName":"exciting_empty_states",
- "event":"addValue",
- "value":5.0,
- "gIndex":-1
-}, {
- "metaName":"exciting_valence_states",
- "event":"addValue",
- "value":15.0,
- "gIndex":-1
-}, {
- "metaName":"exciting_hamiltonian_size",
- "event":"addValue",
- "value":105.0,
- "gIndex":-1
-}, {
- "metaName":"exciting_pw",
- "event":"addValue",
- "value":92.0,
- "gIndex":-1
-}, {
- "metaName":"exciting_lo",
- "event":"addValue",
- "value":13.0,
- "gIndex":-1
-}, {
- "metaName":"section_system",
- "event":"closeSection",
- "gIndex":0
-}, {
- "metaName":"section_single_configuration_calculation",
- "event":"openSection",
- "gIndex":0
-}, {
- "metaName":"section_scf_iteration",
- "event":"openSection",
- "gIndex":0
-}, {
- "metaName":"energy_total_scf_iteration",
- "event":"addValue",
- "value":-2.3136282641024147e-14,
- "gIndex":-1
-}, {
- "metaName":"exciting_fermi_energy_scf_iteration",
- "event":"addValue",
- "value":1.5734645912076258e-18,
- "gIndex":-1
-}, {
- "metaName":"electronic_kinetic_energy_scf_iteration",
- "event":"addValue",
- "value":2.4265803019657592e-14,
- "gIndex":-1
-}, {
- "metaName":"exciting_coulomb_energy_scf_iteration",
- "event":"addValue",
- "value":-4.6762055616400895e-14,
- "gIndex":-1
-}, {
- "metaName":"exciting_exchange_energy_scf_iteration",
- "event":"addValue",
- "value":-6.2761130407632e-16,
- "gIndex":-1
-}, {
- "metaName":"exciting_correlation_energy_scf_iteration",
- "event":"addValue",
- "value":-1.2418740160929229e-17,
- "gIndex":-1
-}, {
- "metaName":"energy_sum_eigenvalues_scf_iteration",
- "event":"addValue",
- "value":-1.3834151026449042e-14,
- "gIndex":-1
-}, {
- "metaName":"exciting_effective_potential_energy_scf_iteration",
- "event":"addValue",
- "value":-3.8099954046106634e-14,
- "gIndex":-1
-}, {
- "metaName":"exciting_coulomb_potential_energy_scf_iteration",
- "event":"addValue",
- "value":-3.7258618924198494e-14,
- "gIndex":-1
-}, {
- "metaName":"energy_XC_potential_scf_iteration",
- "event":"addValue",
- "value":-8.413351219081463e-16,
- "gIndex":-1
-}, {
- "metaName":"exciting_hartree_energy_scf_iteration",
- "event":"addValue",
- "value":7.040117452823013e-15,
- "gIndex":-1
-}, {
- "metaName":"exciting_electron_nuclear_energy_scf_iteration",
- "event":"addValue",
- "value":-5.1338853829800915e-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":-2.8132746154323452e-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":0
-}, {
- "metaName":"section_scf_iteration",
- "event":"openSection",
- "gIndex":1
-}, {
- "metaName":"energy_total_scf_iteration",
- "event":"addValue",
- "value":-2.3156011201579607e-14,
- "gIndex":-1
-}, {
- "metaName":"exciting_fermi_energy_scf_iteration",
- "event":"addValue",
- "value":1.5247158963553189e-18,
- "gIndex":-1
-}, {
- "metaName":"electronic_kinetic_energy_scf_iteration",
- "event":"addValue",
- "value":2.4254121158098517e-14,
- "gIndex":-1
-}, {
- "metaName":"exciting_coulomb_energy_scf_iteration",
- "event":"addValue",
- "value":-4.67696269963197e-14,
- "gIndex":-1
-}, {
- "metaName":"exciting_exchange_energy_scf_iteration",
- "event":"addValue",
- "value":-6.280824814407507e-16,
- "gIndex":-1
-}, {
- "metaName":"exciting_correlation_energy_scf_iteration",
- "event":"addValue",
- "value":-1.242288191767223e-17,
- "gIndex":-1
-}, {
- "metaName":"energy_sum_eigenvalues_scf_iteration",
- "event":"addValue",
- "value":-1.3842406184814418e-14,
- "gIndex":-1
-}, {
- "metaName":"exciting_effective_potential_energy_scf_iteration",
- "event":"addValue",
- "value":-3.8096527342912935e-14,
- "gIndex":-1
-}, {
- "metaName":"exciting_coulomb_potential_energy_scf_iteration",
- "event":"addValue",
- "value":-3.7254564262408955e-14,
- "gIndex":-1
-}, {
- "metaName":"energy_XC_potential_scf_iteration",
- "event":"addValue",
- "value":-8.419630805475727e-16,
- "gIndex":-1
-}, {
- "metaName":"exciting_hartree_energy_scf_iteration",
- "event":"addValue",
- "value":7.051743494531347e-15,
- "gIndex":-1
-}, {
- "metaName":"exciting_electron_nuclear_energy_scf_iteration",
- "event":"addValue",
- "value":-5.1358051251428057e-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":-2.814234486513702e-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":1
-}, {
- "metaName":"section_scf_iteration",
- "event":"openSection",
- "gIndex":2
-}, {
- "metaName":"energy_total_scf_iteration",
- "event":"addValue",
- "value":-2.3163979235231023e-14,
- "gIndex":-1
-}, {
- "metaName":"exciting_fermi_energy_scf_iteration",
- "event":"addValue",
- "value":1.4836231734462882e-18,
- "gIndex":-1
-}, {
- "metaName":"electronic_kinetic_energy_scf_iteration",
- "event":"addValue",
- "value":2.424862607396903e-14,
- "gIndex":-1
-}, {
- "metaName":"exciting_coulomb_energy_scf_iteration",
- "event":"addValue",
- "value":-4.677193205864212e-14,
- "gIndex":-1
-}, {
- "metaName":"exciting_exchange_energy_scf_iteration",
- "event":"addValue",
- "value":-6.282488706322464e-16,
- "gIndex":-1
-}, {
- "metaName":"exciting_correlation_energy_scf_iteration",
- "event":"addValue",
- "value":-1.2424379882092572e-17,
- "gIndex":-1
-}, {
- "metaName":"energy_sum_eigenvalues_scf_iteration",
- "event":"addValue",
- "value":-1.384628032499729e-14,
- "gIndex":-1
-}, {
- "metaName":"exciting_effective_potential_energy_scf_iteration",
- "event":"addValue",
- "value":-3.8094906398966326e-14,
- "gIndex":-1
-}, {
- "metaName":"exciting_coulomb_potential_energy_scf_iteration",
- "event":"addValue",
- "value":-3.7252722086700314e-14,
- "gIndex":-1
-}, {
- "metaName":"energy_XC_potential_scf_iteration",
- "event":"addValue",
- "value":-8.421843122660129e-16,
- "gIndex":-1
-}, {
- "metaName":"exciting_hartree_energy_scf_iteration",
- "event":"addValue",
- "value":7.055890732518819e-15,
- "gIndex":-1
-}, {
- "metaName":"exciting_electron_nuclear_energy_scf_iteration",
- "event":"addValue",
- "value":-5.136450355173795e-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":-2.8145571015270164e-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":2
-}, {
- "metaName":"section_scf_iteration",
- "event":"openSection",
- "gIndex":3
-}, {
- "metaName":"energy_total_scf_iteration",
- "event":"addValue",
- "value":-2.3167965763901404e-14,
- "gIndex":-1
-}, {
- "metaName":"exciting_fermi_energy_scf_iteration",
- "event":"addValue",
- "value":1.3684192068986372e-18,
- "gIndex":-1
-}, {
- "metaName":"electronic_kinetic_energy_scf_iteration",
- "event":"addValue",
- "value":2.424339067157851e-14,
- "gIndex":-1
-}, {
- "metaName":"exciting_coulomb_energy_scf_iteration",
- "event":"addValue",
- "value":-4.677071395486117e-14,
- "gIndex":-1
-}, {
- "metaName":"exciting_exchange_energy_scf_iteration",
- "event":"addValue",
- "value":-6.282185389781096e-16,
- "gIndex":-1
-}, {
- "metaName":"exciting_correlation_energy_scf_iteration",
- "event":"addValue",
- "value":-1.2423941597034285e-17,
- "gIndex":-1
-}, {
- "metaName":"energy_sum_eigenvalues_scf_iteration",
- "event":"addValue",
- "value":-1.3850942980327655e-14,
- "gIndex":-1
-}, {
- "metaName":"exciting_effective_potential_energy_scf_iteration",
- "event":"addValue",
- "value":-3.809433365186257e-14,
- "gIndex":-1
-}, {
- "metaName":"exciting_coulomb_potential_energy_scf_iteration",
- "event":"addValue",
- "value":-3.725219170471073e-14,
- "gIndex":-1
-}, {
- "metaName":"energy_XC_potential_scf_iteration",
- "event":"addValue",
- "value":-8.421419471518349e-16,
- "gIndex":-1
-}, {
- "metaName":"exciting_hartree_energy_scf_iteration",
- "event":"addValue",
- "value":7.055203010771047e-15,
- "gIndex":-1
-}, {
- "metaName":"exciting_electron_nuclear_energy_scf_iteration",
- "event":"addValue",
- "value":-5.1362597726209226e-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":-2.814461810250581e-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":3
-}, {
- "metaName":"section_scf_iteration",
- "event":"openSection",
- "gIndex":4
-}, {
- "metaName":"energy_total_scf_iteration",
- "event":"addValue",
- "value":-2.3171875844941368e-14,
- "gIndex":-1
-}, {
- "metaName":"exciting_fermi_energy_scf_iteration",
- "event":"addValue",
- "value":1.368306725504985e-18,
- "gIndex":-1
-}, {
- "metaName":"electronic_kinetic_energy_scf_iteration",
- "event":"addValue",
- "value":2.4241022971594177e-14,
- "gIndex":-1
-}, {
- "metaName":"exciting_coulomb_energy_scf_iteration",
- "event":"addValue",
- "value":-4.6772145739938015e-14,
- "gIndex":-1
-}, {
- "metaName":"exciting_exchange_energy_scf_iteration",
- "event":"addValue",
- "value":-6.283280598440417e-16,
- "gIndex":-1
-}, {
- "metaName":"exciting_correlation_energy_scf_iteration",
- "event":"addValue",
- "value":-1.2425016753487328e-17,
- "gIndex":-1
-}, {
- "metaName":"energy_sum_eigenvalues_scf_iteration",
- "event":"addValue",
- "value":-1.3852112864512272e-14,
- "gIndex":-1
-}, {
- "metaName":"exciting_effective_potential_energy_scf_iteration",
- "event":"addValue",
- "value":-3.809313583610645e-14,
- "gIndex":-1
-}, {
- "metaName":"exciting_coulomb_potential_energy_scf_iteration",
- "event":"addValue",
- "value":-3.7250847529516715e-14,
- "gIndex":-1
-}, {
- "metaName":"energy_XC_potential_scf_iteration",
- "event":"addValue",
- "value":-8.422883065897343e-16,
- "gIndex":-1
-}, {
- "metaName":"exciting_hartree_energy_scf_iteration",
- "event":"addValue",
- "value":7.057978970998311e-15,
- "gIndex":-1
-}, {
- "metaName":"exciting_electron_nuclear_energy_scf_iteration",
- "event":"addValue",
- "value":-5.1366805471513334e-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":-2.8146721975157857e-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":4
-}, {
- "metaName":"section_scf_iteration",
- "event":"openSection",
- "gIndex":5
-}, {
- "metaName":"energy_total_scf_iteration",
- "event":"addValue",
- "value":-2.3170698189033604e-14,
- "gIndex":-1
-}, {
- "metaName":"exciting_fermi_energy_scf_iteration",
- "event":"addValue",
- "value":1.3682600326473875e-18,
- "gIndex":-1
-}, {
- "metaName":"electronic_kinetic_energy_scf_iteration",
- "event":"addValue",
- "value":2.4241752745688094e-14,
- "gIndex":-1
-}, {
- "metaName":"exciting_coulomb_energy_scf_iteration",
- "event":"addValue",
- "value":-4.677173081351581e-14,
- "gIndex":-1
-}, {
- "metaName":"exciting_exchange_energy_scf_iteration",
- "event":"addValue",
- "value":-6.282954376676337e-16,
- "gIndex":-1
-}, {
- "metaName":"exciting_correlation_energy_scf_iteration",
- "event":"addValue",
- "value":-1.2424683538257994e-17,
- "gIndex":-1
-}, {
- "metaName":"energy_sum_eigenvalues_scf_iteration",
- "event":"addValue",
- "value":-1.3851751790955135e-14,
- "gIndex":-1
-}, {
- "metaName":"exciting_effective_potential_energy_scf_iteration",
- "event":"addValue",
- "value":-3.809350453659963e-14,
- "gIndex":-1
-}, {
- "metaName":"exciting_coulomb_potential_energy_scf_iteration",
- "event":"addValue",
- "value":-3.725125973419438e-14,
- "gIndex":-1
-}, {
- "metaName":"energy_XC_potential_scf_iteration",
- "event":"addValue",
- "value":-8.422448024052572e-16,
- "gIndex":-1
-}, {
- "metaName":"exciting_hartree_energy_scf_iteration",
- "event":"addValue",
- "value":7.057151839898442e-15,
- "gIndex":-1
-}, {
- "metaName":"exciting_electron_nuclear_energy_scf_iteration",
- "event":"addValue",
- "value":-5.1365563413991266e-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":-2.8146100946418624e-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":5
-}, {
- "metaName":"section_scf_iteration",
- "event":"openSection",
- "gIndex":6
-}, {
- "metaName":"energy_total_scf_iteration",
- "event":"addValue",
- "value":-2.3170694091135887e-14,
- "gIndex":-1
-}, {
- "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"
-}]
diff --git a/parser/parser-exciting/parser_exciting.py b/parser/parser-exciting/parser_exciting.py
index f8c00d5..3153a00 100644
--- a/parser/parser-exciting/parser_exciting.py
+++ b/parser/parser-exciting/parser_exciting.py
@@ -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.]+)")
])
]
)
diff --git a/parser/parser-exciting/pparser_exciting.py b/parser/parser-exciting/pparser_exciting.py
deleted file mode 100644
index 3153a00..0000000
--- a/parser/parser-exciting/pparser_exciting.py
+++ /dev/null
@@ -1,206 +0,0 @@
-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())
--
GitLab