Commit 22eac9f2 authored by Pardini, Lorenzo (lopa)'s avatar Pardini, Lorenzo (lopa)
Browse files

fixed problem with xc functionals

parent 9f113cd7
......@@ -34,16 +34,16 @@ class ExcitingParserContext(object):
xcNr = section["x_exciting_xc_functional"][0]
xc_internal_map = {
2: ['LDA_C_PZ', 'LDA_X_PZ'],
3: ['LDA_C_PW'],
3: ['LDA_C_PW', 'LDA_X_PZ'],
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']
20: ['GGA_C_PBE', 'GGA_X_PBE'],
21: ['GGA_C_PBE', 'GGA_X_PBE_R'],
22: ['GGA_C_PBE_SOL', 'GGA_X_PBE_SOL'],
26: ['GGA_C_PBE', 'GGA_X_WC'],
30: ['GGA_C_AM05', 'GGA_C_AM05'],
300: ['GGA_C_BGCP', 'GGA_X_PBE'],
406: ['HYB_GGA_XC_PBEH']
}
for xcName in xc_internal_map[xcNr]:
gi = backend.openSection("section_XC_functionals")
......
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