Commit 40ab2b62 authored by Pardini, Lorenzo (lopa)'s avatar Pardini, Lorenzo (lopa)
Browse files

deleted wrong parser

parent bb2f7205
......@@ -30,23 +30,6 @@ class ExcitingParserContext(object):
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",
......@@ -111,13 +94,24 @@ mainFileDescription = \
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 = "functionals", sections = ['section_method'],
# subMatchers = [
# SM(startReStr = r"\s*Exchange-correlation type\s*:\s*(?P<exciting_xc_functional>[-0-9.]+)"),
# sections = ['section_XC_functionals']),
# 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',
# 26: 'GGA_X_WC',
# 30: 'GGA_C_AM05',
# 300: 'GGA_C_BGCP',
# 406: 'HYB_GGA_C_PBEH',
# }
# self.XC_functional_name = ExcitingParserContext.xc_internal_map.get('exciting_xc_functional'))
# ]),
SM(name = "single configuration iteration",
startReStr = r"\|\s*Self-consistent loop started\s*\+",
......@@ -150,7 +144,10 @@ mainFileDescription = \
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(r"\s*Wall time \(seconds\)\s*:\s*(?P<exciting_time_scf_iteration>[-0-9.]+)"),
SM(r"\s*RMS change in effective potential \(target\)\s*:\s*(?P<exciting_effective_potential_convergence_scf_iteration>[0-9]\.[0-9]*([E]?[-]?[0-9]+))"),
SM(r"\s*Absolute change in total energy\s*\(target\)\s*:\s*(?P<exciting_energy_convergence_scf_iteration>[0-9]\.[0-9]*([E]?[-]?[0-9]+))"),
SM(r"\s*Charge distance\s*\(target\)\s*:\s*(?P<exciting_charge_convergence_scf_iteration>[0-9]\.[0-9]*([E]?[-]?[0-9]+))")
]),
SM(name="final_quantities",
startReStr = r"\| Convergence targets achieved. Performing final SCF iteration\s*\+",
......
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