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parser-gaussian

Planned maintenance on Wednesday, 2021-01-20, 17:00-18:00. Expect some interruptions during that time

Commit 022a2af6 authored by temok-mx's avatar temok-mx
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parser-gaussian/issues/3#note_50717. Further updates to match current LibXC_v4.3.4

parent 76e5c29e
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gaussianparser/parser_gaussian.py
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......@@ -841,94 +841,92 @@ class GaussianParserContext(object):
# Possible key of such a dictionary is 'name'.
xcDict = {
'S': [{'name': 'LDA_X'}],
'XA': [{'name': 'X_ALPHA'}],
'XA': [{'name': 'LDA_X_EMPIRICAL'}],
'VWN': [{'name': 'LDA_C_VWN'}],
'VWN3': [{'name': 'LDA_C_VWN_3'}],
'LSDA': [{'name': 'LDA_X'}, {'name': 'LDA_C_VWN'}],
'B': [{'name': 'GGA_X_B88'}],
'BLYP': [{'name': 'GGA_C_LYP'}, {'name': 'GGA_X_B88'}],
'PBEPBE': [{'name': 'GGA_C_PBE'}, {'name': 'GGA_X_PBE'}],
'PBEH': [{'name': 'GGA_X_PBEH'}],
'PBEH': [{'name': 'GGA_X_WPBEH'}],
'WPBEH': [{'name': 'GGA_X_WPBEH'}],
'PW91PW91': [{'name': 'GGA_C_PW91'}, {'name': 'GGA_X_PW91'}],
'M06L': [{'name': 'MGGA_C_M06_L'}, {'name': 'MGGA_X_M06_L'}],
'M11L': [{'name': 'MGGA_C_M11_L'}, {'name': 'MGGA_X_M11_L'}],
'SOGGA11': [{'name': 'GGA_XC_SOGGA11'}],
'MN12L': [{'name': 'GGA_XC_MN12L'}],
'SOGGA11': [{'name': 'GGA_X_SOGGA11'}, {'name': 'GGA_C_SOGGA11'}],
'MN12L': [{'name': 'MGGA_X_MN12_L'}, {'name': 'MGGA_C_MN12_L'}],
'N12': [{'name': 'GGA_C_N12'}, {'name': 'GGA_X_N12'}],
'VSXC': [{'name': 'MGGA_XC_VSXC'}],
'VSXC': [{'name': 'MGGA_X_GVT4'}, {'name': 'MGGA_C_VSXC'}],
'HCTH93': [{'name': 'GGA_XC_HCTH_93'}],
'HCTH147': [{'name': 'GGA_XC_HCTH_147'}],
'HCTH407': [{'name': 'GGA_XC_HCTH_407'}],
'HCTH': [{'name': 'GGA_XC_HCTH_407'}],
'B97D': [{'name': 'GGA_XC_B97D'}],
'B97D3': [{'name': 'GGA_XC_B97D3'}],
'MPW': [{'name': 'GGA_X_MPW'}],
'B97D': [{'name': 'GGA_XC_B97_D'}],
'B97D3': [{'name': 'GGA_XC_B97_D3'}],
'MPW': [{'name': 'GGA_X_MPW91'}],
'G96': [{'name': 'GGA_X_G96'}],
'O': [{'name': 'GGA_X_O'}],
'BRX': [{'name': 'GGA_X_BRX'}],
'PKZB': [{'name': 'GGA_C_PKZB'}, {'name': 'GGA_X_PKZB'}],
'PL': [{'name': 'C_PL'}],
'O': [{'name': 'GGA_X_OPTX'}],
'BRX': [{'name': 'MGGA_X_BR89'}],
'PKZB': [{'name': 'MGGA_C_PKZB'}, {'name': 'MGGA_X_PKZB'}],
'PL': [{'name': 'LDA_C_PZ'}],
'P86': [{'name': 'GGA_C_P86'}],
'B95': [{'name': 'MGGA_C_B95'}],
'KCIS': [{'name': 'GGA_C_KCIS'}],
'BRC': [{'name': 'GGA_C_BRC'}],
'VP86': [{'name': 'GGA_C_VP86'}],
'V5LYP': [{'name': 'GGA_C_V5LYP'}],
'THCTH': [{'name': 'MGGA_XC_TAU_HCTH'}],
'B95': [{'name': 'MGGA_C_BC95'}],
'KCIS': [{'name': 'MGGA_C_KCIS'}],
'BRC': [{'name': 'MGGA_X_BR89'}],
'VP86': [{'name': 'LDA_C_VWN_RPA'}, {'name': 'GGA_C_P86'}],
'V5LYP': [{'name': 'LDA_C_VWN_RPA'}, {'name': 'GGA_C_LYP'}],
'THCTH': [{'name': 'MGGA_X_TAU_HCTH'}, {'name': 'GGA_C_TAU_HCTH'}],
'TPSSTPSS': [{'name': 'MGGA_C_TPSS'}, {'name': 'MGGA_X_TPSS'}],
'B3LYP': [{'name': 'HYB_GGA_XC_B3LYP'}],
'B3PW91': [{'name': 'HYB_GGA_XC_B3PW91'}],
'B3P86': [{'name': 'HYB_GGA_XC_B3P86'}],
'B1B95': [{'name': 'HYB_GGA_XC_B1B95'}],
'MPW1PW91': [{'name': 'HYB_GGA_XC_MPW1PW91'}],
'B1B95': [{'name': 'HYB_MGGA_XC_B88B95'}],
'MPW1PW91': [{'name': 'HYB_GGA_XC_MPW1PW'}],
'MPW1LYP': [{'name': 'HYB_GGA_XC_MPW1LYP'}],
'MPW1PBE': [{'name': 'HYB_GGA_XC_MPW1PBE'}],
'MPW3PBE': [{'name': 'HYB_GGA_XC_MPW3PBE'}],
'B98': [{'name': 'HYB_GGA_XC_B98'}],
'B971': [{'name': 'HYB_GGA_XC_B971'}],
'B972': [{'name': 'HYB_GGA_XC_B972'}],
'B98': [{'name': 'HYB_GGA_XC_SB98_2C'}],
'B971': [{'name': 'HYB_GGA_XC_B97_1'}],
'B972': [{'name': 'HYB_GGA_XC_B97_2'}],
'O3LYP': [{'name': 'HYB_GGA_XC_O3LYP'}],
'TPSSH': [{'name': 'HYB_GGA_XC_TPSSh'}],
'BMK': [{'name': 'HYB_MGGA_XC_BMK'}],
'TPSSH': [{'name': 'HYB_MGGA_XC_TPSSH'}],
'BMK': [{'name': 'HYB_GGA_XC_B97_K'}],
'X3LYP': [{'name': 'HYB_GGA_XC_X3LYP'}],
'THCTHHYB': [{'name': 'HYB_MGGA_XC_THCTHHYB'}],
'THCTHHYB': [{'name': 'HYB_MGGA_X_TAU_HCTH'}, {'name': 'GGA_C_HYB_TAU_HCTH'}],
'BHANDH': [{'name': 'HYB_GGA_XC_BHANDH'}],
'BHANDHLYP': [{'name': 'HYB_GGA_XC_BHANDHLYP'}],
'APF': [{'name': 'HYB_GGA_XC_APF'}],
'APFD': [{'name': 'HYB_GGA_XC_APFD'}],
'B97D': [{'name': 'HYB_GGA_XC_B97D'}],
'RHF': [{'name': 'RHF_X'}],
'UHF': [{'name': 'UHF_X'}],
'RHF': [{'name': 'HF_RHF_X'}],
'UHF': [{'name': 'HF_UHF_X'}],
'ROHF': [{'name': 'HF_ROHF_X'}],
'OHSE2PBE': [{'name': 'HYB_GGA_XC_HSE03'}],
'HSEH1PBE': [{'name': 'HYB_GGA_XC_HSE06'}],
'OHSE1PBE': [{'name': 'HYB_GGA_XC_HSEOLD'}],
'PBEH1PBE': [{'name': 'HYB_GGA_XC_PBEH1PBE'}],
'PBE1PBE': [{'name': 'HYB_GGA_XC_PBE1PBE'}],
'M05': [{'name': 'HYB_MGGA_XC_M05'}],
'M052X': [{'name': 'HYB_MGGA_XC_M05_2X'}],
'M06': [{'name': 'HYB_MGGA_XC_M06'}],
'M062X': [{'name': 'HYB_MGGA_XC_M06_2X'}],
'M06HF': [{'name': 'HYB_MGGA_XC_M06_HF'}],
'M11': [{'name': 'HYB_MGGA_XC_M11'}],
'SOGGAX11': [{'name': 'HYB_MGGA_XC_SOGGA11_X'}],
'MN12SX': [{'name': 'HYB_MGGA_XC_MN12_SX'}],
'N12SX': [{'name': 'HYB_MGGA_XC_N12_SX'}],
'LC-WPBE': [{'name': 'LC-WPBE'}],
'CAM-B3LYP': [{'name': 'HYB_CAM-B3LYP'}],
'WB97': [{'name': 'WB97'}],
'WB97X': [{'name': 'WB97X'}],
'WB97XD': [{'name': 'WB97XD'}],
'HISSBPBE': [{'name': 'HISSBPBE'}],
'PBE1PBE': [{'name': 'HYB_GGA_XC_PBEH'}],
'M05': [{'name': 'MGGA_X_M05'}, {'name': 'MGGA_C_M05'}],
'M052X': [{'name': 'HYB_MGGA_X_M05_2X'}, {'name': 'MGGA_C_M05_2X'}],
'M06': [{'name': 'HYB_MGGA_X_M06'}, {'name': 'MGGA_C_M06'}],
'M062X': [{'name': 'HYB_MGGA_X_M06_2X'}, {'name': 'MGGA_C_M06_2X'}],
'M06HF': [{'name': 'HYB_MGGA_X_M06_HF'}, {'name': 'MGGA_C_M06_HF'}],
'M11': [{'name': 'HYB_MGGA_X_M11'}, {'name': 'MGGA_C_M11'}],
'SOGGA11X': [{'name': 'HYB_GGA_X_SOGGA11_X'}, {'name': 'HYB_GGA_X_SOGGA11_X'}],
'MN12SX': [{'name': 'HYB_MGGA_X_MN12_SX'}, {'name': 'MGGA_C_MN12_SX'}],
'N12SX': [{'name': 'HYB_GGA_X_N12_SX'}, {'name': 'GGA_C_N12_SX'}],
'LC-WPBE': [{'name': 'HYB_GGA_XC_LC_WPBE'}],
'CAM-B3LYP': [{'name': 'HYB_GGA_XC_CAM_B3LYP'}],
'WB97': [{'name': 'HYB_GGA_XC_WB97'}],
'WB97X': [{'name': 'HYB_GGA_XC_WB97X'}],
'WB97XD': [{'name': 'HYB_GGA_XC_WB97X_D'}],
'HISSBPBE': [{'name': 'HYB_HISSBPBE'}],
'B2PLYP': [{'name': 'HYB_B2PLYP'}],
'MPW2PLYP': [{'name': 'MPW2PLYP'}],
'B2PLYPD': [{'name': 'B2PLYPD'}],
'MPW2PLYPD': [{'name': 'MPW2PLYPD'}],
'B97D3': [{'name': 'B97D3'}],
'B2PLYPD3': [{'name': 'B2PLYPD3'}],
'MPW2PLYPD3': [{'name': 'MPW2PLYPD3'}],
'LC-': [{'name': 'LONG-RANGE CORRECTED'}],
'MPW2PLYP': [{'name': 'HYB_MPW2PLYP'}],
'B2PLYPD': [{'name': 'HYB_B2PLYPD'}],
'MPW2PLYPD': [{'name': 'HYB_MPW2PLYPD'}],
'B2PLYPD3': [{'name': 'HYB_B2PLYPD3'}],
'MPW2PLYPD3': [{'name': 'HYB_MPW2PLYPD3'}],
'LC-': [{'name': 'GGA_X_ITYH_LONG_RANGE'}],
}
methodDict = {
......
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