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Commit c509cb84 authored by Pardini, Lorenzo (lopa)'s avatar Pardini, Lorenzo (lopa)
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parsing of bandstructure

parent da36fb2e
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parser/parser-exciting/exciting_parser_bandstructure.py 0 → 100644
View file @ c509cb84
import xml.sax
import logging
class BandHandler(xml.sax.handler.ContentHandler):
def __init__(self, backend):
self.backend = backend
self.bandSectionGIndex = -1
self.inBand = False
def endDocument(self):
pass
def startElement(self, name, attrs):
if name == "bandstructure":
self.bandSectionGIndex = self.backend.openSection("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')))
# attrDict={}
# for name in attrs.getNames():
# attrDict[name] = attrs.getValue(name)
# logging.error("start element %s attr %s", name, attrDict)
def endElement(self, name):
if name == 'bandstructure':
self.inBand = False
self.backend.closeSection("exciting_section_bandstructure",self.bandSectionGIndex)
self.bandSectionGIndex = -1
# logging.error("end element %s", name)
def startElementNS(self, name, qname, attrs):
attrDict={}
for name in attrs.getNames():
attrDict[name] = attrs.getValue(name)
logging.error("start element %s ns %s attr %s", name, qname, attrDict)
def endElementNS(self, name, qname):
logging.error("end element %s ns %s", name, qname)
def characters(self, content):
pass
def parseBand(inF, backend):
print("pippolo")
handler = BandHandler(backend)
logging.error("will parse")
xml.sax.parse(inF, handler)
logging.error("did parse")
parser/parser-exciting/kkkkkkk 0 → 100644
View file @ c509cb84
This diff is collapsed.
parser/parser-exciting/pparser_exciting.py 0 → 100644
View file @ c509cb84
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())
test/examples/Ag/Ag_scf.xml
View file @ c509cb84
......@@ -22,7 +22,7 @@
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
</default>
<custom l="0">
<wf matchingOrder="0" trialEnergy="0.7050" searchE="true"/>
<wf matchingOrder="0" trialEnergy="0.7075" searchE="true"/>
</custom>
<custom l="1">
<wf matchingOrder="0" trialEnergy="1.4125" searchE="true"/>
......@@ -31,8 +31,8 @@
<wf matchingOrder="0" trialEnergy="0.1500" searchE="true"/>
</custom>
<lo l="0">
<wf matchingOrder="0" trialEnergy="0.7050" searchE="true"/>
<wf matchingOrder="1" trialEnergy="0.7050" searchE="true"/>
<wf matchingOrder="0" trialEnergy="0.7075" searchE="true"/>
<wf matchingOrder="1" trialEnergy="0.7075" searchE="true"/>
</lo>
<lo l="1">
<wf matchingOrder="0" trialEnergy="1.4125" searchE="true"/>
......@@ -43,14 +43,14 @@
<wf matchingOrder="1" trialEnergy="0.1500" searchE="true"/>
</lo>
<lo l="0">
<wf matchingOrder="0" trialEnergy="0.7050" searchE="true"/>
<wf matchingOrder="1" trialEnergy="0.7050" searchE="true"/>
<wf matchingOrder="0" trialEnergy="-3.0320" searchE="true"/>
<wf matchingOrder="0" trialEnergy="0.7075" searchE="true"/>
<wf matchingOrder="1" trialEnergy="0.7075" searchE="true"/>
<wf matchingOrder="0" trialEnergy="-3.0495" searchE="true"/>
</lo>
<lo l="1">
<wf matchingOrder="0" trialEnergy="1.4125" searchE="true"/>
<wf matchingOrder="1" trialEnergy="1.4125" searchE="true"/>
<wf matchingOrder="0" trialEnergy="-1.6845" searchE="true"/>
<wf matchingOrder="0" trialEnergy="-1.6995" searchE="true"/>
</lo>
</basis>
<!-- This file was automatically generated-->
......
test/examples/Ag/BAND.OUT 0 → 100644
View file @ c509cb84
This diff is collapsed.
test/examples/Ag/BANDLINES.OUT 0 → 100644
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0.000000000 -6.659003499
0.000000000 3.053592539
0.5754955167 -6.659003499
0.5754955167 3.053592539
1.280330699 -6.659003499
1.280330699 3.053592539
2.094204264 -6.659003499
2.094204264 3.053592539
2.501141046 -6.659003499
2.501141046 3.053592539
2.788888805 -6.659003499
2.788888805 3.053592539
test/examples/Ag/EIGVAL.OUT
View file @ c509cb84
3 : nkpt
8 : nkpt
15 : nstsv
1 0.000000000 0.000000000 0.000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -3.033910903 2.000000000
2 -1.688676855 2.000000000
3 -1.688676672 2.000000000
4 -1.688676672 2.000000000
5 0.4133732778E-01 2.000000000
6 0.1668181756 2.000000000
7 0.1668181756 2.000000000
8 0.1668182657 2.000000000
9 0.2068098488 2.000000000
10 0.2068098488 2.000000000
11 0.9141656727 0.000000000
12 1.046125283 0.000000000
13 1.046125283 0.000000000
14 1.046125617 0.000000000
15 1.228680960 0.000000000
2 0.5000000000 0.000000000 0.000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -3.033263682 2.000000000
2 -1.695002073 2.000000000
3 -1.689665902 2.000000000
4 -1.689665726 2.000000000
5 0.1025259294 2.000000000
6 0.1658609869 2.000000000
7 0.1658615656 2.000000000
8 0.2350947630 2.000000000
9 0.2350952844 2.000000000
10 0.3133632645 1.500000001
11 0.4677188960 0.000000000
12 0.8873202647 0.000000000
13 0.9817097536 0.000000000
14 0.9817102968 0.000000000
15 1.181311263 0.000000000
3 0.5000000000 0.5000000000 0.000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -3.033103597 2.000000000
2 -1.695165353 2.000000000
3 -1.691453525 2.000000000
4 -1.691453322 2.000000000
5 0.1004292777 2.000000000
6 0.1071938228 2.000000000
7 0.2339712825 2.000000000
8 0.2415072217 2.000000000
9 0.2415072680 2.000000000
10 0.3862971434 0.000000000
11 0.5806413181 0.000000000
12 0.7187834289 0.000000000
13 0.7187836505 0.000000000
14 0.9670877386 0.000000000
15 0.9714104883 0.000000000
1 -3.050615454 2.000000000
2 -1.703158118 2.000000000
3 -1.703157929 2.000000000
4 -1.703157929 2.000000000
5 0.4850181094E-01 2.000000000
6 0.1602554286 2.000000000
7 0.1602554286 2.000000000
8 0.1602556010 2.000000000
9 0.1981126592 2.000000000
10 0.1981126592 2.000000000
11 0.9236537232 0.000000000
12 1.052652949 0.000000000
13 1.052652949 0.000000000
14 1.052653489 0.000000000
15 1.237800235 0.000000000
2 0.2500000000 0.000000000 0.000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -3.050315019 2.000000000
2 -1.706544858 2.000000000
3 -1.703673766 2.000000000
4 -1.703673569 2.000000000
5 0.9962017919E-01 2.000000000
6 0.1672549819 2.000000000
7 0.1672559261 2.000000000
8 0.1674215037 2.000000000
9 0.2008911260 2.000000000
10 0.2008921161 2.000000000
11 0.7453999017 0.000000000
12 0.9460370514 0.000000000
13 1.057061172 0.000000000
14 1.057062193 0.000000000
15 1.174218282 0.000000000
3 0.5000000000 0.000000000 0.000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -3.049986586 2.000000000
2 -1.709288897 2.000000000
3 -1.704120084 2.000000000
4 -1.704119893 2.000000000
5 0.1005726950 2.000000000
6 0.1590216179 2.000000000
7 0.1590226134 2.000000000
8 0.2259479044 2.000000000
9 0.2259489241 2.000000000
10 0.3210000944 2.000000000
11 0.4673688241 0.000000000
12 0.8962211835 0.000000000
13 0.9871803901 0.000000000
14 0.9871811401 0.000000000
15 1.186038255 0.000000000
4 0.2500000000 0.2500000000 0.000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -3.050235582 2.000000000
2 -1.706408522 2.000000000
3 -1.704627373 2.000000000
4 -1.704627155 2.000000000
5 0.1147279711 2.000000000
6 0.1292737435 2.000000000
7 0.1902344924 2.000000000
8 0.1902346138 2.000000000
9 0.1950182620 2.000000000
10 0.2099824001 2.000000000
11 0.8731218419 0.000000000
12 0.8731222399 0.000000000
13 0.9113964050 0.000000000
14 0.9528852998 0.000000000
15 1.009812804 0.000000000
5 0.5000000000 0.2500000000 0.000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -3.049897347 2.000000000
2 -1.708345022 2.000000000
3 -1.705855167 2.000000000
4 -1.704937589 2.000000000
5 0.1170285414 2.000000000
6 0.1386471016 2.000000000
7 0.1756499186 2.000000000
8 0.1900211612 2.000000000
9 0.2293084943 2.000000000
10 0.3720805031 0.8333333317E-01
11 0.5593105959 0.000000000
12 0.7477845341 0.000000000
13 0.8350102818 0.000000000
14 0.9495757709 0.000000000
15 1.227028498 0.000000000
6 0.7500000000 0.2500000000 0.000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -3.049990546 2.000000000
2 -1.707674037 2.000000000
3 -1.705799184 2.000000000
4 -1.704146555 2.000000000
5 0.1387010052 2.000000000
6 0.1465100414 2.000000000
7 0.1622440576 2.000000000
8 0.1831918465 2.000000000
9 0.1976342565 2.000000000
10 0.3154328971 2.000000000
11 0.6780095538 0.000000000
12 0.6783098193 0.000000000
13 0.9656002361 0.000000000
14 0.9904453050 0.000000000
15 1.170030018 0.000000000
7 0.5000000000 0.5000000000 0.000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -3.049832226 2.000000000
2 -1.709459126 2.000000000
3 -1.705863497 2.000000000
4 -1.705863243 2.000000000
5 0.9687241748E-01 2.000000000
6 0.1029612109 2.000000000
7 0.2243622692 2.000000000
8 0.2324456836 2.000000000
9 0.2324458047 2.000000000
10 0.3938024630 0.000000000
11 0.5813512565 0.000000000
12 0.7252179534 0.000000000
13 0.7252182694 0.000000000
14 0.9712610132 0.000000000
15 0.9746690595 0.000000000
8 0.7500000000 0.5000000000 0.2500000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -3.049788405 2.000000000
2 -1.707280454 2.000000000
3 -1.707280311 2.000000000
4 -1.705733603 2.000000000
5 0.1264770019 2.000000000
6 0.1489084305 2.000000000
7 0.1489085707 2.000000000
8 0.1966901353 2.000000000
9 0.2349024518 2.000000000
10 0.5547436150 0.000000000
11 0.5547438091 0.000000000
12 0.5883893658 0.000000000
13 0.6392952235 0.000000000
14 1.170991288 0.000000000
15 1.170991467 0.000000000
test/examples/Ag/EVALCORE.OUT
View file @ c509cb84
Species : 1 (Ag), atom : 1
n = 1, l = 0, k = 1 : -929.3758515
n = 2, l = 0, k = 1 : -136.4290240
n = 2, l = 1, k = 1 : -126.7708318
n = 2, l = 1, k = 2 : -120.3328300
n = 3, l = 0, k = 1 : -24.63292269
n = 3, l = 1, k = 1 : -20.79093404
n = 3, l = 1, k = 2 : -19.65461152
n = 3, l = 2, k = 2 : -12.84731149
n = 3, l = 2, k = 3 : -12.61836258
n = 1, l = 0, k = 1 : -929.9126193
n = 2, l = 0, k = 1 : -136.5149261
n = 2, l = 1, k = 1 : -126.8292145
n = 2, l = 1, k = 2 : -120.3856787
n = 3, l = 0, k = 1 : -24.67195364
n = 3, l = 1, k = 1 : -20.81961257
n = 3, l = 1, k = 2 : -19.68231551
n = 3, l = 2, k = 2 : -12.86488167
n = 3, l = 2, k = 3 : -12.63583185
test/examples/Ag/HYBRIDS.OUT 0 → 100644
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test/examples/Ag/INFO.OUT
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test/examples/Ag/INFO.OUT.annotate 0 → 100644
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test/examples/Ag/INITKQPTS.OUT 0 → 100644
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test/examples/Ag/KPOINTS.OUT
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