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Markus Scheidgen
parser-exciting
Commits
40ab2b62
Commit
40ab2b62
authored
Jun 09, 2016
by
Pardini, Lorenzo (lopa)
Browse files
deleted wrong parser
parent
bb2f7205
Changes
1
Hide whitespace changes
Inline
Side-by-side
parser/parser-exciting/parser_exciting.py
View file @
40ab2b62
...
...
@@ -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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