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Commit 265677c4 authored by Daria Tomecka's avatar Daria Tomecka
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wien2k: erase one typo (:)

parent a9a95ab1
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...@@ -135,14 +135,14 @@ class Wien2kContext(object): ...@@ -135,14 +135,14 @@ class Wien2kContext(object):
def onClose_section_system(self, backend, gIndex, section): def onClose_section_system(self, backend, gIndex, section):
#backend.addValue("smearing_kind", x_fleur_smearing_kind) #backend.addValue("smearing_kind", x_fleur_smearing_kind)
smear_kind = section['x_wien2k_smearing_kind'] smearing_kind = section['x_wien2k_smearing_kind']
if smear_kind is not None: if smearing_kind is not None:
# value = '' # value = ''
backend.addValue('x_wien2k_smearing_kind', value) backend.addValue('x_wien2k_smearing_kind', value)
smear_width = section['x_wien2k_smearing_width'] smearing_width = section['x_wien2k_smearing_width']
if smear_width is not None: if smearing_width is not None:
# value = '' # value = ''
backend.addValue('x_wien2k_smearing_width', value) backend.addValue('x_wien2k_smearing_width', value)
...@@ -212,6 +212,7 @@ mainFileDescription = SM( ...@@ -212,6 +212,7 @@ mainFileDescription = SM(
SM(r":VOL\s*:\s*UNIT CELL VOLUME\s*=\s*(?P<x_wien2k_unit_cell_volume_bohr3>[0-9.]+)"), SM(r":VOL\s*:\s*UNIT CELL VOLUME\s*=\s*(?P<x_wien2k_unit_cell_volume_bohr3>[0-9.]+)"),
SM(r":RKM : MATRIX SIZE (?P<x_wien2k_matrix_size>[0-9]+)\s*LOs:\s*(?P<x_wien2k_LOs>[0-9.]+)\s*RKM=\s*(?P<x_wien2k_rkm>[0-9.]+)\s*WEIGHT=\s*[0-9.]*\s*\w*:"), SM(r":RKM : MATRIX SIZE (?P<x_wien2k_matrix_size>[0-9]+)\s*LOs:\s*(?P<x_wien2k_LOs>[0-9.]+)\s*RKM=\s*(?P<x_wien2k_rkm>[0-9.]+)\s*WEIGHT=\s*[0-9.]*\s*\w*:"),
SM(r":KPT\s*:\s*NUMBER\s*OF\s*K-POINTS:\s*(?P<x_wien2k_nr_kpts>[-+0-9.]+)"), SM(r":KPT\s*:\s*NUMBER\s*OF\s*K-POINTS:\s*(?P<x_wien2k_nr_kpts>[-+0-9.]+)"),
#SM(r":GMA\s*:\s*POTENTIAL\sAND\sCHARGE\sCUT-OFF\s*(?P<x_wien2k_cutoff>[0-9.]+)\s*Ry\*\*[0-9.]+"),
SM(r":GMA\s*:\s*POTENTIAL\sAND\sCHARGE\sCUT-OFF\s*(?P<x_wien2k_cutoff>[0-9.]+)\s*Ry\W\W[0-9.]+"), SM(r":GMA\s*:\s*POTENTIAL\sAND\sCHARGE\sCUT-OFF\s*(?P<x_wien2k_cutoff>[0-9.]+)\s*Ry\W\W[0-9.]+"),
SM(r":GAP\s*:\s*(?P<x_wien2k_ene_gap_Ry>[-+0-9.]+)\s*Ry\s*=\s*(?P<x_wien2k_ene_gap_eV>[-+0-9.]+)\s*eV\s*.*"), SM(r":GAP\s*:\s*(?P<x_wien2k_ene_gap_Ry>[-+0-9.]+)\s*Ry\s*=\s*(?P<x_wien2k_ene_gap_eV>[-+0-9.]+)\s*eV\s*.*"),
SM(r":NOE\s*:\s*NUMBER\sOF\sELECTRONS\s*=\s*(?P<x_wien2k_noe>[0-9.]+)"), SM(r":NOE\s*:\s*NUMBER\sOF\sELECTRONS\s*=\s*(?P<x_wien2k_noe>[0-9.]+)"),
......
...@@ -30,7 +30,7 @@ class Wien2kIn0Context(object): ...@@ -30,7 +30,7 @@ class Wien2kIn0Context(object):
def onClose_x_wien2k_section_XC(self, backend, gIndex, section): def onClose_x_wien2k_section_XC(self, backend, gIndex, section):
xc_index = section["x_wien2k_indxc"] #[0] xc_index = section["x_wien2k_indxc"] #[0]
# logging.error("winsectxc: %s -> %s", section, xc_index) #logging.error("winsectxc: %s -> %s", section, xc_index)
if not xc_index: if not xc_index:
xc_index = ["XC_PBE"] xc_index = ["XC_PBE"]
xc_map_legend = { xc_map_legend = {
...@@ -41,8 +41,8 @@ class Wien2kIn0Context(object): ...@@ -41,8 +41,8 @@ class Wien2kIn0Context(object):
'13': ['GGA_X_PBE', 'GGA_C_PBE'], '13': ['GGA_X_PBE', 'GGA_C_PBE'],
'XC_PBE':['GGA_X_PBE', 'GGA_C_PBE'], 'XC_PBE':['GGA_X_PBE', 'GGA_C_PBE'],
'19': ['GGA_X_PBE_SOL', 'GGA_C_PBE_SOL:'], '19': ['GGA_X_PBE_SOL', 'GGA_C_PBE_SOL'],
'XC_PBESOL': ['GGA_X_PBE_SOL', 'GGA_C_PBE_SOL:'], 'XC_PBESOL': ['GGA_X_PBE_SOL', 'GGA_C_PBE_SOL'],
'11': ['GGA_X_WC'], '11': ['GGA_X_WC'],
'XC_WC': ['GGA_X_WC'], 'XC_WC': ['GGA_X_WC'],
......
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