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nomad-lab
parser-elk
Commits
e5b8e50d
Commit
e5b8e50d
authored
Aug 04, 2016
by
Pardini, Lorenzo (lopa)
Browse files
added scf iteration and final quantities
parent
456c8140
Changes
1
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Inline
Side-by-side
parser/parser-elk/parser_elk.py
View file @
e5b8e50d
...
...
@@ -91,7 +91,77 @@ mainFileDescription = \
subMatchers
=
[
SM
(
r
"\s*APW functions\s*:\s*(?P<x_elk_lmaxapw>[-0-9.]+)"
)
]),
]
)
SM
(
r
"\s*Total nuclear charge\s*:\s*(?P<x_elk_nuclear_charge>[-0-9.]+)"
),
SM
(
r
"\s*Total core charge\s*:\s*(?P<x_elk_core_charge>[-0-9.]+)"
),
SM
(
r
"\s*Total valence charge\s*:\s*(?P<x_elk_valence_charge>[-0-9.]+)"
),
SM
(
r
"\s*Total electronic charge\s*:\s*(?P<x_elk_electronic_charge>[-0-9.]+)"
),
SM
(
r
"\s*Effective Wigner radius, r_s\s*:\s*(?P<x_elk_wigner_radius>[-0-9.]+)"
),
SM
(
r
"\s*Number of empty states\s*:\s*(?P<x_elk_empty_states>[-0-9.]+)"
),
SM
(
r
"\s*Total number of valence states\s*:\s*(?P<x_elk_valence_states>[-0-9.]+)"
),
SM
(
r
"\s*Total number of core states\s*:\s*(?P<x_elk_core_states>[-0-9.]+)"
),
SM
(
r
"\s*Total number of local-orbitals\s*:\s*(?P<x_elk_lo>[-0-9.]+)"
),
SM
(
r
"\s*Smearing width\s*:\s*(?P<x_elk_smearing_width__hartree>[-0-9.]+)"
),
]),
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*Loop number\s*:"
,
sections
=
[
"section_scf_iteration"
],
repeats
=
True
,
subMatchers
=
[
SM
(
r
"\s*Fermi\s*:\s*(?P<x_elk_fermi_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*electron kinetic\s*:\s*(?P<electronic_kinetic_energy_scf_iteration__hartree>[-0-9.]+)"
),
SM
(
r
"\s*core electron kinetic\s*:\s*(?P<x_elk_core_electron_kinetic_energy_scf_iteration__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Coulomb\s*:\s*(?P<x_elk_coulomb_energy_scf_iteration__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Coulomb potential\s*:\s*(?P<x_elk_coulomb_potential_energy_scf_iteration__hartree>[-0-9.]+)"
),
SM
(
r
"\s*nuclear-nuclear\s*:\s*(?P<x_elk_nuclear_nuclear_energy_scf_iteration__hartree>[-0-9.]+)"
),
SM
(
r
"\s*electron-nuclear\s*:\s*(?P<x_elk_electron_nuclear_energy_scf_iteration__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Hartree\s*:\s*(?P<x_elk_hartree_energy_scf_iteration__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Madelung\s*:\s*(?P<x_elk_madelung_energy_scf_iteration__hartree>[-0-9.]+)"
),
SM
(
r
"\s*xc potential\s*:\s*(?P<energy_XC_potential_scf_iteration__hartree>[-0-9.]+)"
),
SM
(
r
"\s*exchange\s*:\s*(?P<x_elk_exchange_energy_scf_iteration__hartree>[-0-9.]+)"
),
SM
(
r
"\s*correlation\s*:\s*(?P<x_elk_correlation_energy_scf_iteration__hartree>[-0-9.]+)"
),
SM
(
r
"\s*electron entropic\s*:\s*(?P<x_elk_electron_entropic_energy_scf_iteration__hartree>[-0-9.]+)"
),
SM
(
r
"\s*total energy\s*:\s*(?P<energy_total_scf_iteration__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Density of states at Fermi energy\s*:\s*(?P<x_elk_dos_fermi_scf_iteration__hartree_1>[-0-9.]+)"
),
SM
(
r
"\s*Estimated indirect band gap\s*:\s*(?P<x_elk_indirect_gap_scf_iteration__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Estimated direct band gap\s*:\s*(?P<x_elk_direct_gap_scf_iteration__hartree>[-0-9.]+)"
),
SM
(
r
"\s*core\s*:\s*(?P<x_elk_core_charge_scf_iteration>[-0-9.]+)"
),
SM
(
r
"\s*valence\s*:\s*(?P<x_elk_valence_charge_scf_iteration>[-0-9.]+)"
),
SM
(
r
"\s*interstitial\s*:\s*(?P<x_elk_interstitial_charge_scf_iteration>[-0-9.]+)"
),
]),
SM
(
name
=
"final_quantities"
,
startReStr
=
r
"\sConvergence targets achieved\s*\+"
,
endReStr
=
r
"\| Self-consistent loop stopped\s*\|\+"
,
subMatchers
=
[
SM
(
r
"\s*Fermi\s*:\s*(?P<x_elk_fermi_energy__hartree>[-0-9.]+)"
),
SM
(
r
"\s*sum of eigenvalues\s*:\s*(?P<energy_sum_eigenvalues__hartree>[-0-9.]+)"
),
SM
(
r
"\s*electron kinetic\s*:\s*(?P<electronic_kinetic_energy__hartree>[-0-9.]+)"
),
SM
(
r
"\s*core electron kinetic\s*:\s*(?P<x_elk_core_electron_kinetic_energy__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Coulomb\s*:\s*(?P<x_elk_coulomb_energy__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Coulomb potential\s*:\s*(?P<x_elk_coulomb_potential_energy__hartree>[-0-9.]+)"
),
SM
(
r
"\s*nuclear-nuclear\s*:\s*(?P<x_elk_nuclear_nuclear_energy__hartree>[-0-9.]+)"
),
SM
(
r
"\s*electron-nuclear\s*:\s*(?P<x_elk_electron_nuclear_energy__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Hartree\s*:\s*(?P<x_elk_hartree_energy__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Madelung\s*:\s*(?P<x_elk_madelung_energy__hartree>[-0-9.]+)"
),
SM
(
r
"\s*xc potential\s*:\s*(?P<energy_XC_potential__hartree>[-0-9.]+)"
),
SM
(
r
"\s*exchange\s*:\s*(?P<x_elk_exchange_energy__hartree>[-0-9.]+)"
),
SM
(
r
"\s*correlation\s*:\s*(?P<x_elk_correlation_energy__hartree>[-0-9.]+)"
),
SM
(
r
"\s*electron entropic\s*:\s*(?P<x_elk_electron_entropic_energy__hartree>[-0-9.]+)"
),
SM
(
r
"\s*total energy\s*:\s*(?P<energy_total__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Density of states at Fermi energy\s*:\s*(?P<x_elk_dos_fermi__hartree_1>[-0-9.]+)"
),
SM
(
r
"\s*Estimated indirect band gap\s*:\s*(?P<x_elk_indirect_gap__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Estimated direct band gap\s*:\s*(?P<x_elk_direct_gap__hartree>[-0-9.]+)"
),
SM
(
r
"\s*core\s*:\s*(?P<x_elk_core_charge_final>[-0-9.]+)"
),
SM
(
r
"\s*valence\s*:\s*(?P<x_elk_valence_charge_final>[-0-9.]+)"
),
SM
(
r
"\s*interstitial\s*:\s*(?P<x_elk_interstitial_charge_final>[-0-9.]+)"
)
])
]
)
])
])
...
...
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