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Commit 72178cf6 authored by Henning Glawe's avatar Henning Glawe
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migrate common DFT+U metaInfo to common dft_plus_u_ namespace

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parser/parser-fplo/parser_fplo_14.py
+ 60
− 58
View file @ 72178cf6
......@@ -298,10 +298,10 @@ class ParserFplo14(object):
startReStr=r"\s*LSDA\+U:\s*-+\s*$",
subMatchers=[
SM(name='mLSDApU_projection',
startReStr=r"\s*LSDA\+U:\s*Projection\s*:\s*(?P<x_fplo_dftPu_projection>\S+?)\s*$",
startReStr=r"\s*LSDA\+U:\s*Projection\s*:\s*(?P<x_fplo_dft_plus_u_projection_type>\S+?)\s*$",
),
SM(name='mLSDApU_functional',
startReStr=r"\s*LSDA\+U:\s*Functional\s*:\s*(?P<x_fplo_dftPu_functional>.+?)\s*$",
startReStr=r"\s*LSDA\+U:\s*Functional\s*:\s*(?P<x_fplo_dft_plus_u_functional>.+?)\s*$",
),
SM(name='mLSDApU_n_correlated_states',
startReStr=r"\s*LSDA\+U:\s*\d+\s*Correlated states",
......@@ -315,15 +315,15 @@ class ParserFplo14(object):
SM(name='mLSDApU_correlated_states_line', repeats=True,
startReStr=(
r"\s*LSDA\+U:" +
r"\s*(?P<x_fplo_t_dftPu_species_subshell_species>\d+)" +
r"\s+(?P<x_fplo_t_dftPu_species_subshell_element>\S+)" +
r"\s+(?P<x_fplo_t_dftPu_species_subshell_subshell>\S+)" +
r"\s+(?P<x_fplo_t_dftPu_species_subshell_F0__eV>" + RE_f + r")" +
r"\s+(?P<x_fplo_t_dftPu_species_subshell_F2__eV>" + RE_f + r")" +
r"\s+(?P<x_fplo_t_dftPu_species_subshell_F4__eV>" + RE_f + r")" +
r"\s+(?P<x_fplo_t_dftPu_species_subshell_F6__eV>" + RE_f + r")" +
r"\s+(?P<x_fplo_t_dftPu_species_subshell_U__eV>" + RE_f + r")" +
r"\s+(?P<x_fplo_t_dftPu_species_subshell_J__eV>" + RE_f + r")" +
r"\s*(?P<x_fplo_t_dft_plus_u_species_subshell_species>\d+)" +
r"\s+(?P<x_fplo_t_dft_plus_u_species_subshell_element>\S+)" +
r"\s+(?P<x_fplo_t_dft_plus_u_species_subshell_subshell>\S+)" +
r"\s+(?P<x_fplo_t_dft_plus_u_species_subshell_F0__eV>" + RE_f + r")" +
r"\s+(?P<x_fplo_t_dft_plus_u_species_subshell_F2__eV>" + RE_f + r")" +
r"\s+(?P<x_fplo_t_dft_plus_u_species_subshell_F4__eV>" + RE_f + r")" +
r"\s+(?P<x_fplo_t_dft_plus_u_species_subshell_F6__eV>" + RE_f + r")" +
r"\s+(?P<x_fplo_t_dft_plus_u_species_subshell_U__eV>" + RE_f + r")" +
r"\s+(?P<x_fplo_t_dft_plus_u_species_subshell_J__eV>" + RE_f + r")" +
r"\s*$"
)
),
......@@ -335,12 +335,12 @@ class ParserFplo14(object):
SM(name='mLSDApU_correlated_sites_line', repeats=True,
startReStr=(
r"\s*LSDA\+U:" +
r"\s*(?P<x_fplo_t_dftPu_site_index>\d+)" +
r"\s+(?P<x_fplo_t_dftPu_site_element>\S+)" +
r"\s*(?P<x_fplo_t_dftPu_site_species>\d+)" +
r"\s+(?P<x_fplo_t_dftPu_site_subshell>\S+)" +
r"\s+(?P<x_fplo_t_dftPu_site_ubi1>\d+)" +
r"\s+(?P<x_fplo_t_dftPu_site_ubi2>\d+)" +
r"\s*(?P<x_fplo_t_dft_plus_u_site_index>\d+)" +
r"\s+(?P<x_fplo_t_dft_plus_u_site_element>\S+)" +
r"\s*(?P<x_fplo_t_dft_plus_u_site_species>\d+)" +
r"\s+(?P<x_fplo_t_dft_plus_u_site_subshell>\S+)" +
r"\s+(?P<x_fplo_t_dft_plus_u_site_ubi1>\d+)" +
r"\s+(?P<x_fplo_t_dft_plus_u_site_ubi2>\d+)" +
r"\s*$"
)
),
......@@ -409,45 +409,47 @@ class ParserFplo14(object):
])
backend.addArrayValues('energy_reference_fermi_iteration', eFermi)
def get_dftPu_per_species_orbital(self, section_method):
dftPu_per_species_orbital = {}
for species_orbital_idx in range(len(section_method['x_fplo_t_dftPu_species_subshell_species'])):
species = section_method['x_fplo_t_dftPu_species_subshell_species'][species_orbital_idx]
subshell = section_method['x_fplo_t_dftPu_species_subshell_subshell'][species_orbital_idx]
if dftPu_per_species_orbital.get(species,None) is None:
dftPu_per_species_orbital[species] = {}
dftPu_per_species_orbital[species][subshell] = {
'x_fplo_dftPu_orbital_species': species,
'x_fplo_dftPu_orbital_label': subshell,
'x_fplo_dftPu_orbital_element':
section_method['x_fplo_t_dftPu_species_subshell_element'][species_orbital_idx],
'x_fplo_dftPu_orbital_F0':
section_method['x_fplo_t_dftPu_species_subshell_F0'][species_orbital_idx],
'x_fplo_dftPu_orbital_F2':
section_method['x_fplo_t_dftPu_species_subshell_F2'][species_orbital_idx],
'x_fplo_dftPu_orbital_F4':
section_method['x_fplo_t_dftPu_species_subshell_F4'][species_orbital_idx],
'x_fplo_dftPu_orbital_F6':
section_method['x_fplo_t_dftPu_species_subshell_F6'][species_orbital_idx],
'x_fplo_dftPu_orbital_U':
section_method['x_fplo_t_dftPu_species_subshell_U'][species_orbital_idx],
'x_fplo_dftPu_orbital_J':
section_method['x_fplo_t_dftPu_species_subshell_J'][species_orbital_idx],
def get_dft_plus_u_per_species_orbital(self, section_method):
dft_plus_u_per_species_orbital = {}
for species_orbital_idx in range(len(section_method['x_fplo_t_dft_plus_u_species_subshell_species'])):
species = section_method['x_fplo_t_dft_plus_u_species_subshell_species'][species_orbital_idx]
subshell = section_method['x_fplo_t_dft_plus_u_species_subshell_subshell'][species_orbital_idx]
if dft_plus_u_per_species_orbital.get(species,None) is None:
dft_plus_u_per_species_orbital[species] = {}
dft_plus_u_per_species_orbital[species][subshell] = {
# code-independent orbital data
'dft_plus_u_orbital_label': subshell,
'dft_plus_u_orbital_U':
section_method['x_fplo_t_dft_plus_u_species_subshell_U'][species_orbital_idx],
'dft_plus_u_orbital_J':
section_method['x_fplo_t_dft_plus_u_species_subshell_J'][species_orbital_idx],
# code-specific orbital data
'x_fplo_dft_plus_u_orbital_species': species,
'x_fplo_dft_plus_u_orbital_element':
section_method['x_fplo_t_dft_plus_u_species_subshell_element'][species_orbital_idx],
'x_fplo_dft_plus_u_orbital_F0':
section_method['x_fplo_t_dft_plus_u_species_subshell_F0'][species_orbital_idx],
'x_fplo_dft_plus_u_orbital_F2':
section_method['x_fplo_t_dft_plus_u_species_subshell_F2'][species_orbital_idx],
'x_fplo_dft_plus_u_orbital_F4':
section_method['x_fplo_t_dft_plus_u_species_subshell_F4'][species_orbital_idx],
'x_fplo_dft_plus_u_orbital_F6':
section_method['x_fplo_t_dft_plus_u_species_subshell_F6'][species_orbital_idx],
}
return dftPu_per_species_orbital
def get_dftPu_orbitals(self, section_method):
dftPu_orbitals = []
dftPu_per_species_orbital = self.get_dftPu_per_species_orbital(section_method)
for dftPu_idx in range(len(section_method['x_fplo_t_dftPu_site_index'])):
site = section_method['x_fplo_t_dftPu_site_index'][dftPu_idx]
element = section_method['x_fplo_t_dftPu_site_element'][dftPu_idx]
species = section_method['x_fplo_t_dftPu_site_species'][dftPu_idx]
orbital = section_method['x_fplo_t_dftPu_site_subshell'][dftPu_idx]
dftPu_orbital = dftPu_per_species_orbital[species][orbital].copy()
dftPu_orbital['x_fplo_dftPu_orbital_atom'] = site - 1
dftPu_orbitals.append(dftPu_orbital)
return dftPu_orbitals
return dft_plus_u_per_species_orbital
def get_dft_plus_u_orbitals(self, section_method):
dft_plus_u_orbitals = []
dft_plus_u_per_species_orbital = self.get_dft_plus_u_per_species_orbital(section_method)
for dft_plus_u_idx in range(len(section_method['x_fplo_t_dft_plus_u_site_index'])):
site = section_method['x_fplo_t_dft_plus_u_site_index'][dft_plus_u_idx]
element = section_method['x_fplo_t_dft_plus_u_site_element'][dft_plus_u_idx]
species = section_method['x_fplo_t_dft_plus_u_site_species'][dft_plus_u_idx]
orbital = section_method['x_fplo_t_dft_plus_u_site_subshell'][dft_plus_u_idx]
dft_plus_u_orbital = dft_plus_u_per_species_orbital[species][orbital].copy()
dft_plus_u_orbital['dft_plus_u_orbital_atom'] = site - 1 # FPLO site counts one-based
dft_plus_u_orbitals.append(dft_plus_u_orbital)
return dft_plus_u_orbitals
def onOpen_section_method(
self, backend, gIndex, section):
......@@ -457,12 +459,12 @@ class ParserFplo14(object):
def onClose_section_method(
self, backend, gIndex, section):
# check for DFT+U vs. DFT
if section['x_fplo_dftPu_projection'] is None:
if section['x_fplo_t_dft_plus_u_projection_type'] is None:
backend.addValue('electronic_structure_method', 'DFT')
else:
backend.addValue('electronic_structure_method', 'DFT+U')
self.addSectionDictList(backend, 'x_fplo_section_dftPu_orbital',
self.get_dftPu_orbitals(section))
self.addSectionDictList(backend, 'section_dft_plus_u_orbital',
self.get_dft_plus_u_orbitals(section))
def onOpen_section_run(
self, backend, gIndex, section):
......
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