Commit 76e5c29e authored by temok-mx's avatar temok-mx

Gitlab parser-gaussian#3. Updated the dict that translates Gaussian...

Gitlab parser-gaussian#3. Updated the dict that translates Gaussian XC-functional names into NOMAD convention (LibXC): B2PLYP, ROHF, CAM-B3LYP.
parent 15d0110c
......@@ -900,7 +900,7 @@ class GaussianParserContext(object):
'B97D': [{'name': 'HYB_GGA_XC_B97D'}],
'RHF': [{'name': 'RHF_X'}],
'UHF': [{'name': 'UHF_X'}],
'ROHF': [{'name': 'ROHF_X'}],
'ROHF': [{'name': 'HF_ROHF_X'}],
'OHSE2PBE': [{'name': 'HYB_GGA_XC_HSE03'}],
'HSEH1PBE': [{'name': 'HYB_GGA_XC_HSE06'}],
'OHSE1PBE': [{'name': 'HYB_GGA_XC_HSEOLD'}],
......@@ -916,12 +916,12 @@ class GaussianParserContext(object):
'MN12SX': [{'name': 'HYB_MGGA_XC_MN12_SX'}],
'N12SX': [{'name': 'HYB_MGGA_XC_N12_SX'}],
'LC-WPBE': [{'name': 'LC-WPBE'}],
'CAM-B3LYP': [{'name': 'CAM-B3LYP'}],
'CAM-B3LYP': [{'name': 'HYB_CAM-B3LYP'}],
'WB97': [{'name': 'WB97'}],
'WB97X': [{'name': 'WB97X'}],
'WB97XD': [{'name': 'WB97XD'}],
'HISSBPBE': [{'name': 'HISSBPBE'}],
'B2PLYP': [{'name': 'B2PLYP'}],
'B2PLYP': [{'name': 'HYB_B2PLYP'}],
'MPW2PLYP': [{'name': 'MPW2PLYP'}],
'B2PLYPD': [{'name': 'B2PLYPD'}],
'MPW2PLYPD': [{'name': 'MPW2PLYPD'}],
......
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