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Commit 03db6956 authored by Henning Glawe's avatar Henning Glawe
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add lookup tables for DFT+U common projection/functional

parent 72178cf6
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......@@ -53,6 +53,15 @@ FPLO_XC_FUNCTIONAL = {
],
}
FPLO_DFT_PLUS_U_PROJECTION_TYPE = {
'orthogonal': 'orthogonalized atomic',
}
FPLO_DFT_PLUS_U_FUNCTIONAL = {
'LSDA+U Atomic limit (AL)': 'fully localized limit',
'LSDA+U Around mean field (AMF/OP)': 'around mean field',
}
class ParserFplo14(object):
"""main place to keep the parser status, open ancillary files,..."""
def __init__(self):
......@@ -299,9 +308,13 @@ class ParserFplo14(object):
subMatchers=[
SM(name='mLSDApU_projection',
startReStr=r"\s*LSDA\+U:\s*Projection\s*:\s*(?P<x_fplo_dft_plus_u_projection_type>\S+?)\s*$",
adHoc=lambda p: p.backend.addValue('dft_plus_u_projection_type',
FPLO_DFT_PLUS_U_PROJECTION_TYPE[p.lastMatch['x_fplo_dft_plus_u_projection_type']]),
),
SM(name='mLSDApU_functional',
startReStr=r"\s*LSDA\+U:\s*Functional\s*:\s*(?P<x_fplo_dft_plus_u_functional>.+?)\s*$",
adHoc=lambda p: p.backend.addValue('dft_plus_u_functional',
FPLO_DFT_PLUS_U_FUNCTIONAL[p.lastMatch['x_fplo_dft_plus_u_functional']]),
),
SM(name='mLSDApU_n_correlated_states',
startReStr=r"\s*LSDA\+U:\s*\d+\s*Correlated states",
......
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