Commit c41d604b authored by Ask Hjorth Larsen's avatar Ask Hjorth Larsen
Browse files

parse xc functionals

parent 6edd89b1
......@@ -33,7 +33,7 @@ def ArraySM(header, row, build, **kwargs):
def __init__(self):
self.lines = []
def addrow(self, parser):
def adhoc_addrow(self, parser):
line = parser.fIn.readline()
......@@ -49,7 +49,7 @@ def ArraySM(header, row, build, **kwargs):
SM(row, name='array', repeats=True,
adHoc=linebuf.addrow, required=True),
adHoc=linebuf.adhoc_addrow, required=True),
SM(r'', endReStr='', adHoc=linebuf._build_array, name='endarray',
......@@ -125,11 +125,6 @@ def add_positions_and_labels(backend, lines):
backend.addArrayValues('atom_labels', labels)
# .EIG file:
#fermi level
# nstates nspins nkpts
# kptnumber spin1eps1 spin1eps2.... spin1epsN spin2eps1 spin2eps2... spin2epsN
%block PAO.Basis # Define Basis set
O 2 # Species label, number of l-shells
......@@ -169,7 +164,7 @@ class SiestaContext(object):
self.dirname = None # Base directory of calculations
self.files = None
def set_label(self, parser):
def adhoc_set_label(self, parser):
# ASSUMPTION: the parser fIn is in the 'root' of whatever was uploaded.
# This may not be true. Figure out how to do this in general.
line = parser.fIn.readline()
......@@ -182,17 +177,41 @@ class SiestaContext(object):
path = os.path.abspath(fname)
self.dirname, _ = os.path.split(path)
#def is_last_configuration(self, parser):
# self._is_last_configuration = True
def onClose_x_siesta_section_xc_authors(self, backend, gindex, section):
authors = section['x_siesta_xc_authors']
if authors is None:
raise ValueError('XC authors not found!')
assert len(authors) == 1
authors = authors[0]
mapping = {'CA': ('LDA_X', 'LDA_C_PZ'),
'PZ': ('LDA_X', 'LDA_C_PZ'),
'PW92': ('LDA_X', 'LDA_C_PW'),
#'PW91': '',
'PBE': ('LDA_X_PBE', 'LDA_C_PBE'),
'revPBE': ('GGA_X_PBE_R', 'GGA_C_PBE'),
#'WC': ('GGA_X_WC', ),
# Siesta does not mention which correlation is used with
# the WC functional. Is it just the PBE one?
'AM05': ('GGA_X_AM05', 'GGA_C_AM05'),
'BLYP': ('GGA_X_B88 + GGA_C_LYP')}
xc = mapping.get(authors)
if xc is None:
raise ValueError('XC functional %s unsupported by parser'
% authors)
for funcname in xc:
gid = backend.openSection('section_XC_functionals')
backend.addValue('XC_functional_name', funcname)
backend.closeSection('section_XC_functionals', gid)
def onClose_section_eigenvalues(self, backend, gindex, section):
#def onClose_section_single_configuration_calculation(self, backend, gindex,
# section):
# if self._is_last_configuration:
def read_eigenvalues(self, backend):
eigfile = self.files.get('EIG')
if eigfile is None:
......@@ -253,8 +272,11 @@ infoFileDescription = SM(
SM(r'Siesta Version: (?P<program_name>siesta)-(?P<program_version>\S+)',
name='name&version', required=True),
name='xc authors',
sections=['section_method', 'x_siesta_section_xc_authors']),
SM(r'reinit: System Label:\s*\S*', name='syslabel', forwardMatch=True,
SM(r'\s*Single-point calculation|\s*Begin \S+ opt\.',
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