diff --git a/parser/parser-gaussian/parser_gaussian.py b/parser/parser-gaussian/parser_gaussian.py
index 243f734447117eb9c3ce8d394a36cc9c3c2d2e6f..ed2738539a438812c866b0a9bc270ca23a067112 100644
--- a/parser/parser-gaussian/parser_gaussian.py
+++ b/parser/parser-gaussian/parser_gaussian.py
@@ -28,7 +28,6 @@ mainFileDescription = SM(
subMatchers = [
SM(name = 'newRun',
startReStr = r"\s*Cite this work as:",
-# endReStr = r"\s*Normal termination of Gaussian",
repeats = True,
required = True,
forwardMatch = True,
@@ -99,27 +98,19 @@ mainFileDescription = SM(
),
SM(name = 'TotalEnergyScfGaussian',
sections = ['section_scf_iteration'],
- startReStr = r"\s*Cycle\s+[0-9]+",
- endReStr = r"\s*Leave Link 502\s*",
+ startReStr = r"\s*Cycle\s+[0-9]+|\s*Initial guess <Sx>=",
forwardMatch = True,
- repeats = True,
+ repeats = True,
subMatchers = [
- SM(r"\s*Cycle\s+[0-9]+"),
+ SM(r"\s*Cycle\s+[0-9]+|\s*Initial guess <Sx>="),
SM(r"\s*E=\s*(?P<energy_total_scf_iteration__hartree>[-+0-9.]+)\s*Delta-E=\s*(?P<x_gaussian_delta_energy_total_scf_iteration__hartree>[-+0-9.]+)"),
SM(r"\s*(?P<x_gaussian_single_configuration_calculation_converged>SCF Done):\s*[(),A-Za-z0-9-]+\s*=\s*(?P<x_gaussian_energy_total__hartree>[-+0-9.]+)"),
SM(r"\s*NFock=\s*[0-9]+\s*Conv=(?P<x_gaussian_energy_error__hartree>[-+0-9EeDd.]+)\s*"),
SM(r"\s*KE=\s*(?P<x_gaussian_electronic_kinetic_energy__hartree>[-+0-9EeDd.]+)\s*"),
- ]
- ),
- SM(name = 'RealSpinValue',
- sections = ['x_gaussian_section_real_spin_squared'],
- startReStr = r"\s*Annihilation of the first spin contaminant",
- forwardMatch = True,
- repeats = True,
- subMatchers = [
SM(r"\s*Annihilation of the first spin contaminant"),
- SM(r"\s*[A-Z][*][*][0-9]\s*before annihilation\s*(?P<spin_S2>[0-9.]+),\s*after\s*(?P<x_gaussian_after_annihilation_spin_S2>[0-9.]+)")
- ]
+ SM(r"\s*[A-Z][*][*][0-9]\s*before annihilation\s*(?P<spin_S2>[0-9.]+),\s*after\s*(?P<x_gaussian_after_annihilation_spin_S2>[0-9.]+)"),
+ SM(r"\s*[()A-Z0-9]+\s*=\s*[-+0-9D.]+\s*[()A-Z0-9]+\s*=\s*(?P<x_gaussian_energy_total_perturbative__hartree>[-+0-9D.]+)"),
+ ]
),
SM(name = 'PerturbationEnergies',
sections = ['x_gaussian_section_moller_plesset'],
@@ -265,6 +256,16 @@ mainFileDescription = SM(
SM(r"\s*- Condensed to atoms (all electrons)"),
]
),
+ SM(name = 'ForcesGaussian',
+ sections = ['x_gaussian_section_atom_forces'],
+ startReStr = "\s*Center\s+Atomic\s+Forces ",
+ forwardMatch = True,
+ subMatchers = [
+ SM(r"\s*Center\s+Atomic\s+Forces "),
+ SM(r"\s+[0-9]+\s+[0-9]+\s+(?P<x_gaussian_atom_x_force__hartree_bohr_1>[-+0-9EeDd.]+)\s+(?P<x_gaussian_atom_y_force__hartree_bohr_1>[-+0-9EeDd.]+)\s+(?P<x_gaussian_atom_z_force__hartree_bohr_1>[-+0-9EeDd.]+)",repeats = True),
+ SM(r"\s*Cartesian Forces:\s+")
+ ]
+ ),
SM(name = 'Multipoles',
sections = ['x_gaussian_section_molecular_multipoles'],
startReStr = r"\s*Electronic spatial extent",
@@ -290,16 +291,6 @@ mainFileDescription = SM(
SM(r"\s+\w+=\s+(?P<hexadecapole_moment_xxyz>[-+0-9EeDd.]+)\s+\w+=\s+(?P<hexadecapole_moment_yyxz>[-+0-9EeDd.]+)\s+\w+=\s+(?P<hexadecapole_moment_zzxy>[-+0-9EeDd.]+)")
]
),
- SM(name = 'ForcesGaussian',
- sections = ['x_gaussian_section_atom_forces'],
- startReStr = "\s*Center\s+Atomic\s+Forces ",
- forwardMatch = True,
- subMatchers = [
- SM(r"\s*Center\s+Atomic\s+Forces "),
- SM(r"\s+[0-9]+\s+[0-9]+\s+(?P<x_gaussian_atom_x_force__hartree_bohr_1>[-+0-9EeDd.]+)\s+(?P<x_gaussian_atom_y_force__hartree_bohr_1>[-+0-9EeDd.]+)\s+(?P<x_gaussian_atom_z_force__hartree_bohr_1>[-+0-9EeDd.]+)",repeats = True),
- SM(r"\s*Cartesian Forces:\s+")
- ]
- ),
SM (name = 'Frequencies',
sections = ['x_gaussian_section_frequencies'],
startReStr = r"\s*Frequencies --",
@@ -340,24 +331,24 @@ mainFileDescription = SM(
),
SM(name = 'CompositeModelEnergies',
sections = ['x_gaussian_section_models'],
- startReStr = r"\s*Diagonal vibrational polarizability\s*",
+ startReStr = r"\s*Temperature=\s*",
forwardMatch = False,
repeats = True,
subMatchers = [
- SM(r"\s*G1 Energy=\s*(?P<x_gaussian_model_energy__hartree>[-+0-9.]+)"),
- SM(r"\s*G2 Energy=\s*(?P<x_gaussian_model_energy__hartree>[-+0-9.]+)"),
- SM(r"\s*G2MP2 Energy=\s*(?P<x_gaussian_model_energy__hartree>[-+0-9.]+)"),
- SM(r"\s*G3 Energy=\s*(?P<x_gaussian_model_energy__hartree>[-+0-9.]+)"),
- SM(r"\s*G3MP2 Energy=\s*(?P<x_gaussian_model_energy__hartree>[-+0-9.]+)"),
- SM(r"\s*G4 Energy=\s*(?P<x_gaussian_model_energy__hartree>[-+0-9.]+)"),
- SM(r"\s*G4MP2 Energy=\s*(?P<x_gaussian_model_energy__hartree>[-+0-9.]+)"),
- SM(r"\s*CBS-4 Energy=\s*(?P<x_gaussian_model_energy__hartree>[-+0-9.]+)"),
- SM(r"\s*CBS-q Energy=\s*(?P<x_gaussian_model_energy__hartree>[-+0-9.]+)"),
- SM(r"\s*CBS-Q Energy=\s*(?P<x_gaussian_model_energy__hartree>[-+0-9.]+)"),
- SM(r"\s*CBS-QB3 Energy=\s*(?P<x_gaussian_model_energy__hartree>[-+0-9.]+)"),
- SM(r"\s*W1U Electronic Energy\s*(?P<x_gaussian_model_energy__hartree>[-+0-9.]+)"),
- SM(r"\s*W1RO Electronic Energy\s*(?P<x_gaussian_model_energy__hartree>[-+0-9.]+)"),
- SM(r"\s*W1BD Electronic Energy\s*(?P<x_gaussian_model_energy__hartree>[-+0-9.]+)"),
+ SM(r"\s*G1\(0 K\)=\s*[-+0-9.]+\s*G1 Energy=\s*(?P<x_gaussian_G1_energy__hartree>[-+0-9.]+)"),
+ SM(r"\s*G2\(0 K\)=\s*[-+0-9.]+\s*G2 Energy=\s*(?P<x_gaussian_G2_energy__hartree>[-+0-9.]+)"),
+ SM(r"\s*G2MP2\(0 K\)=\s*[-+0-9.]+\s*G2MP2 Energy=\s*(?P<x_gaussian_G2MP2_energy__hartree>[-+0-9.]+)"),
+ SM(r"\s*G3\(0 K\)=\s*[-+0-9.]+\s*G3 Energy=\s*(?P<x_gaussian_G3_energy__hartree>[-+0-9.]+)"),
+ SM(r"\s*G3MP2\(0 K\)=\s*[-+0-9.]+\s*G3MP2 Energy=\s*(?P<x_gaussian_G3MP2_energy__hartree>[-+0-9.]+)"),
+ SM(r"\s*G4\(0 K\)=\s*[-+0-9.]+\s*G4 Energy=\s*(?P<x_gaussian_G4_energy__hartree>[-+0-9.]+)"),
+ SM(r"\s*G4MP2\(0 K\)=\s*[-+0-9.]+\s*G4MP2 Energy=\s*(?P<x_gaussian_G4MP2_energy__hartree>[-+0-9.]+)"),
+ SM(r"\s*CBS-4 \(0 K\)=\s*[-+0-9.]+\s*CBS-4 Energy=\s*(?P<x_gaussian_CBS4_energy__hartree>[-+0-9.]+)"),
+ SM(r"\s*CBS-q \(0 K\)=\s*[-+0-9.]+\s*CBS-q Energy=\s*(?P<x_gaussian_CBSq_energy__hartree>[-+0-9.]+)"),
+ SM(r"\s*CBS-Q \(0 K\)=\s*[-+0-9.]+\s*CBS-Q Energy=\s*(?P<x_gaussian_CBSQ_energy__hartree>[-+0-9.]+)"),
+ SM(r"\s*CBS-QB3 \(0 K\)=\s*[-+0-9.]+\s*CBS-QB3 Energy=\s*(?P<x_gaussian_CBSQB3_energy__hartree>[-+0-9.]+)"),
+ SM(r"\s*W1U \(0 K\)=\s*[-+0-9.]+\s*W1U Electronic Energy\s*(?P<x_gaussian_W1U_energy__hartree>[-+0-9.]+)"),
+ SM(r"\s*W1RO \(0 K\)=\s*[-+0-9.]+\s*W1RO Electronic Energy\s*(?P<x_gaussian_W1RO_energy__hartree>[-+0-9.]+)"),
+ SM(r"\s*W1BD \(0 K\)=\s*[-+0-9.]+\s*W1BD Electronic Energy\s*(?P<x_gaussian_W1BD_energy__hartree>[-+0-9.]+)"),
]
),
SM(name = 'run times',
@@ -396,6 +387,8 @@ class GaussianParserContext(object):
def __init__(self):
# dictionary of energy values, which are tracked between SCF iterations and written after convergence
self.totalEnergyList = {
+ 'x_gaussian_energy_total': None,
+ 'x_gaussian_energy_total_perturbative': None,
'x_gaussian_electronic_kinetic_energy': None,
'x_gaussian_energy_electrostatic': None,
'x_gaussian_energy_error': None,
@@ -520,6 +513,7 @@ class GaussianParserContext(object):
self.scfConvergence = True
if section['x_gaussian_energy_total']:
if section['x_gaussian_electronic_kinetic_energy']:
+ self.scfenergyconverged = float(str(section['x_gaussian_energy_total']).replace("[","").replace("]","").replace("D","E"))
self.scfkineticenergyconverged = float(str(section['x_gaussian_electronic_kinetic_energy']).replace("[","").replace("]","").replace("D","E"))
self.scfelectrostaticenergy = self.scfenergyconverged - self.scfkineticenergyconverged
backend.addValue('x_gaussian_energy_electrostatic', self.scfelectrostaticenergy)
@@ -789,96 +783,95 @@ class GaussianParserContext(object):
# If 'weight' is not given it is not written.
# With 'convert', a funtion is specified how hybrid_xc_coeff is converted to the correct weight for this xc component.
xcDict = {
- 'S': [{'name': 'LDA_X'}],
- 'XA': [{'name': 'X_ALPHA'}],
- 'VWN5': [{'name': 'LDA_C_VWN'}],
- 'VWN': [{'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'}],
- 'PBE': [{'name': 'GGA_C_PBE'}],
- 'PBEPBE': [{'name': 'GGA_C_PBE'}, {'name': 'GGA_X_PBE'}],
- 'PBEH': [{'name': 'GGA_X_PBEH'}],
- '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'}],
- 'N12': [{'name': 'GGA_C_N12'}, {'name': 'GGA_X_N12'}],
- 'VSXC': [{'name': 'GGA_XC_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'}],
- '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': 'GGA_C_PL'}],
- 'P86': [{'name': 'GGA_C_P86'}],
- 'B95': [{'name': 'GGA_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'}],
- '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'}],
- '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'}],
- 'O3LYP': [{'name': 'HYB_GGA_XC_O3LYP'}],
- 'TPSSH': [{'name': 'HYB_GGA_XC_TPSSh'}],
- 'BMK': [{'name': 'HYB_GGA_XC_BMK'}],
- 'X3LYP': [{'name': 'HYB_GGA_XC_X3LYP'}],
- 'THCTHHYB': [{'name': 'HYB_GGA_XC_tHCTHHYB'}],
- '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'}],
- 'ROHF': [{'name': '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': 'GGA_C_PBE'}, {'name': 'GGA_X_PBE', 'weight': 0.75, 'convert': GGA_weight}, {'name': 'HF_X', 'weight': 0.25, 'convert': HF_weight}],
- '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': 'CAM-B3LYP'}],
- 'WB97': [{'name': 'WB97'}],
- 'WB97X': [{'name': 'WB97X'}],
- 'WB97XD': [{'name': 'WB97XD'}],
- 'HISSBPBE': [{'name': 'HISSBPBE'}],
- 'B2PLYP': [{'name': 'B2PLYP'}],
- 'MPW2PLYP': [{'name': 'MPW2PLYP'}],
- 'B2PLYPD': [{'name': 'B2PLYPD'}],
- 'MPW2PLYPD': [{'name': 'MPW2PLYPD'}],
- 'B97D3': [{'name': 'B97D3'}],
- 'B2PLYPD3': [{'name': 'B2PLYPD3'}],
- 'MPW2PLYPD3': [{'name': 'MPW2PLYPD3'}],
- 'LC-': [{'name': 'Long-range corrected'}],
+ 'S': [{'name': 'LDA_X'}],
+ 'XA': [{'name': 'X_ALPHA'}],
+ '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'}],
+ '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'}],
+ 'N12': [{'name': 'GGA_C_N12'}, {'name': 'GGA_X_N12'}],
+ 'VSXC': [{'name': 'MGGA_XC_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'}],
+ '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'}],
+ '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'}],
+ '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'}],
+ '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'}],
+ 'O3LYP': [{'name': 'HYB_GGA_XC_O3LYP'}],
+ 'TPSSH': [{'name': 'HYB_GGA_XC_TPSSh'}],
+ 'BMK': [{'name': 'HYB_MGGA_XC_BMK'}],
+ 'X3LYP': [{'name': 'HYB_GGA_XC_X3LYP'}],
+ 'THCTHHYB': [{'name': 'HYB_MGGA_XC_THCTHHYB'}],
+ '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'}],
+ 'ROHF': [{'name': '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': 'GGA_C_PBE'}, {'name': 'GGA_X_PBE', 'weight': 0.75, 'convert': GGA_weight}, {'name': 'HF_X', 'weight': 0.25, 'convert': HF_weight}],
+ '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': 'CAM-B3LYP'}],
+ 'WB97': [{'name': 'WB97'}],
+ 'WB97X': [{'name': 'WB97X'}],
+ 'WB97XD': [{'name': 'WB97XD'}],
+ 'HISSBPBE': [{'name': 'HISSBPBE'}],
+ 'B2PLYP': [{'name': 'B2PLYP'}],
+ 'MPW2PLYP': [{'name': 'MPW2PLYP'}],
+ 'B2PLYPD': [{'name': 'B2PLYPD'}],
+ 'MPW2PLYPD': [{'name': 'MPW2PLYPD'}],
+ 'B97D3': [{'name': 'B97D3'}],
+ 'B2PLYPD3': [{'name': 'B2PLYPD3'}],
+ 'MPW2PLYPD3': [{'name': 'MPW2PLYPD3'}],
+ 'LC-': [{'name': 'LONG-RANGE CORRECTED'}],
}
methodDict = {
@@ -1170,9 +1163,9 @@ class GaussianParserContext(object):
if method2[0] in xcDict.keys() and method2[1:] in xcDict.keys():
exc = method2[0]
corr = method2[1:]
- excfunc = [v for k, v in xcDict.items() if k[0] == exc]
- corrfunc = [v for k, v in xcDict.items() if k[0] == corr]
- xc = excfunc + corrfunc
+ excfunc = xcDict[exc][0]['name']
+ corrfunc = xcDict[corr][0]['name']
+ xc = str(excfunc) + "_" + str(corrfunc)
if method2[0:3] == 'BRX' or method2[0:3] == 'G96':
exc = method2[0:3]
corr = method2[3:]
@@ -1404,6 +1397,14 @@ cachingLevelForMetaName = {
"x_gaussian_atom_y_force": CachingLevel.Cache,
"x_gaussian_atom_z_force": CachingLevel.Cache,
"x_gaussian_number_of_atoms": CachingLevel.ForwardAndCache,
+ "section_scf_iteration": CachingLevel.Forward,
+ "energy_total_scf_iteration": CachingLevel.ForwardAndCache,
+ "x_gaussian_delta_energy_total_scf_iteration": CachingLevel.ForwardAndCache,
+ "x_gaussian_energy_total": CachingLevel.ForwardAndCache,
+ "x_gaussian_energy_error": CachingLevel.ForwardAndCache,
+ "x_gaussian_electronic_kinetic_energy": CachingLevel.ForwardAndCache,
+ "x_gaussian_energy_electrostatic": CachingLevel.ForwardAndCache,
+ "x_gaussian_energy_total_perturbative": CachingLevel.ForwardAndCache,
"x_gaussian_section_frequencies": CachingLevel.Forward,
"x_gaussian_frequency_values": CachingLevel.Cache,
"x_gaussian_frequencies": CachingLevel.ForwardAndCache,
@@ -1467,7 +1468,9 @@ cachingLevelForMetaName = {
"hexadecapole_moment_yyxz": CachingLevel.Cache,
"hexadecapole_moment_zzxy": CachingLevel.Cache,
"x_gaussian_molecular_multipole_values": CachingLevel.ForwardAndCache,
+ "single_configuration_calculation_converged": CachingLevel.ForwardAndCache,
"x_gaussian_single_configuration_calculation_converged": CachingLevel.ForwardAndCache,
+ "x_gaussian_section_geometry_optimization_info": CachingLevel.Forward,
"x_gaussian_geometry_optimization_converged": CachingLevel.ForwardAndCache,
"section_method": CachingLevel.Forward,
"x_gaussian_section_elstruc_method": CachingLevel.ForwardAndCache,