Commit 2c1d08a6 authored by Pardini, Lorenzo (lopa)'s avatar Pardini, Lorenzo (lopa)
Browse files

fixed bug with xc funtional

parent 34960c29
Pipeline #6964 passed with stage
in 5 minutes and 40 seconds
......@@ -41,6 +41,24 @@ class ElkContext(object):
[recLatticeX[2],recLatticeY[2],recLatticeZ[2]]]
backend.addValue("x_elk_simulation_reciprocal_cell", recCell)
def onClose_x_elk_section_xc(self, backend, gIndex, section):
xcNr = section["x_elk_xc_functional"][0]
xc_internal_map = {
2: ['LDA_C_PZ', 'LDA_X_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']
}
for xcName in xc_internal_map[xcNr]:
gi = backend.openSection("section_XC_functionals")
backend.addValue("XC_functional_name", xcName)
backend.closeSection("section_XC_functionals", gi)
def onClose_section_single_configuration_calculation(self, backend, gIndex, section):
dirPath = os.path.dirname(self.parser.fIn.name)
dosFile = os.path.join(dirPath, "TDOS.OUT")
......@@ -164,6 +182,8 @@ mainFileDescription = \
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(startReStr = r"\s*Exchange-correlation functional\s*:\s*(?P<x_elk_xc_functional>[-0-9.]+)",
sections = ['x_elk_section_xc'])
]),
SM(name = "single configuration iteration",
startReStr = r"\|\s*Self-consistent loop started\s*\|",
......
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