diff --git a/parser/parser-gaussian/parser_gaussian.py b/parser/parser-gaussian/parser_gaussian.py
index 9001e46a466ddd27ce07b2eaf658e2bf051c9777..53a1868cc0e0cea16ee51a483039532b2edbca08 100644
--- a/parser/parser-gaussian/parser_gaussian.py
+++ b/parser/parser-gaussian/parser_gaussian.py
@@ -64,7 +64,7 @@ mainFileDescription = SM(
SM(r"\s*(?P<x_gaussian_settings>([a-zA-Z0-9-/=(),#*+:]*\s*)+)")
]
),
- SM(name = 'charge_multiplicity_cell_natoms',
+ SM(name = 'charge_multiplicity_cell',
sections = ['section_system'],
startReStr = r"\s*Charge =",
endReStr = r"\s*Leave Link 101\s*",
@@ -348,6 +348,8 @@ mainFileDescription = SM(
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.]+)"),
@@ -429,8 +431,9 @@ class GaussianParserContext(object):
Write convergence of geometry optimization.
Variables are reset to ensure clean start for new run.
"""
+ global sampling_method
+ sampling_method = ""
# write geometry optimization convergence
- sampling_method = None
gIndexTmp = backend.openSection('section_frame_sequence')
backend.addValue('geometry_optimization_converged', self.geoConvergence)
backend.closeSection('section_frame_sequence', gIndexTmp)
@@ -597,59 +600,60 @@ class GaussianParserContext(object):
cha = str([char])
charge = [float(f) for f in cha[1:].replace("-."," -0.").replace("'."," 0.").replace("'","").replace("[","").replace("]","").replace(",","").replace('"','').split()]
- dipx = section["dipole_moment_x"]
- dipy = section["dipole_moment_y"]
- dipz = section["dipole_moment_z"]
- dip = str([dipx, dipy, dipz])
- dipoles = [float(f) for f in dip[1:].replace("-."," -0.").replace("'."," 0.").replace("'","").replace("[","").replace("]","").replace(",","").split()]
- dipoles = convert_unit(dipoles, "debye", "coulomb * meter")
+ if(section["dipole_moment_x"]):
+ dipx = section["dipole_moment_x"]
+ dipy = section["dipole_moment_y"]
+ dipz = section["dipole_moment_z"]
+ dip = str([dipx, dipy, dipz])
+ dipoles = [float(f) for f in dip[1:].replace("-."," -0.").replace("'."," 0.").replace("'","").replace("[","").replace("]","").replace(",","").split()]
+ dipoles = convert_unit(dipoles, "debye", "coulomb * meter")
- quadxx = section["quadrupole_moment_xx"]
- quadxy = section["quadrupole_moment_xy"]
- quadyy = section["quadrupole_moment_yy"]
- quadxz = section["quadrupole_moment_xz"]
- quadyz = section["quadrupole_moment_yz"]
- quadzz = section["quadrupole_moment_zz"]
- quad = str([quadxx, quadxy, quadyy, quadxz, quadyz, quadzz])
- quadrupoles = [float(f) for f in quad[1:].replace("-."," -0.").replace("'."," 0.").replace("'","").replace("[","").replace("]","").replace(",","").split()]
- if(section["quadrupole_moment_xx"]):
- quadrupoles = convert_unit(quadrupoles, "debye * angstrom", "coulomb * meter**2")
+ if(section["quadrupole_moment_xx"]):
+ quadxx = section["quadrupole_moment_xx"]
+ quadxy = section["quadrupole_moment_xy"]
+ quadyy = section["quadrupole_moment_yy"]
+ quadxz = section["quadrupole_moment_xz"]
+ quadyz = section["quadrupole_moment_yz"]
+ quadzz = section["quadrupole_moment_zz"]
+ quad = str([quadxx, quadxy, quadyy, quadxz, quadyz, quadzz])
+ quadrupoles = [float(f) for f in quad[1:].replace("-."," -0.").replace("'."," 0.").replace("'","").replace("[","").replace("]","").replace(",","").split()]
+ quadrupoles = convert_unit(quadrupoles, "debye * angstrom", "coulomb * meter**2")
- octaxxx = section["octapole_moment_xxx"]
- octayyy = section["octapole_moment_yyy"]
- octazzz = section["octapole_moment_zzz"]
- octaxyy = section["octapole_moment_xyy"]
- octaxxy = section["octapole_moment_xxy"]
- octaxxz = section["octapole_moment_xxz"]
- octaxzz = section["octapole_moment_xzz"]
- octayzz = section["octapole_moment_yzz"]
- octayyz = section["octapole_moment_yyz"]
- octaxyz = section["octapole_moment_xyz"]
- octa = str([octaxxx, octayyy, octazzz, octaxyy, octaxxy, octaxxz, octaxzz, octayzz, octayyz, octaxyz])
- octapoles = [float(f) for f in octa[1:].replace("-."," -0.").replace("'."," 0.").replace("'","").replace("[","").replace("]","").replace(",","").split()]
if(section["octapole_moment_xxx"]):
- octapoles = convert_unit(octapoles, "debye * angstrom**2", "coulomb * meter**3")
+ octaxxx = section["octapole_moment_xxx"]
+ octayyy = section["octapole_moment_yyy"]
+ octazzz = section["octapole_moment_zzz"]
+ octaxyy = section["octapole_moment_xyy"]
+ octaxxy = section["octapole_moment_xxy"]
+ octaxxz = section["octapole_moment_xxz"]
+ octaxzz = section["octapole_moment_xzz"]
+ octayzz = section["octapole_moment_yzz"]
+ octayyz = section["octapole_moment_yyz"]
+ octaxyz = section["octapole_moment_xyz"]
+ octa = str([octaxxx, octayyy, octazzz, octaxyy, octaxxy, octaxxz, octaxzz, octayzz, octayyz, octaxyz])
+ octapoles = [float(f) for f in octa[1:].replace("-."," -0.").replace("'."," 0.").replace("'","").replace("[","").replace("]","").replace(",","").split()]
+ octapoles = convert_unit(octapoles, "debye * angstrom**2", "coulomb * meter**3")
- hexadecaxxxx = section["hexadecapole_moment_xxxx"]
- hexadecayyyy = section["hexadecapole_moment_yyyy"]
- hexadecazzzz = section["hexadecapole_moment_zzzz"]
- hexadecaxxxy = section["hexadecapole_moment_xxxy"]
- hexadecaxxxz = section["hexadecapole_moment_xxxz"]
- hexadecayyyx = section["hexadecapole_moment_yyyx"]
- hexadecayyyz = section["hexadecapole_moment_yyyz"]
- hexadecazzzx = section["hexadecapole_moment_zzzx"]
- hexadecazzzy = section["hexadecapole_moment_zzzy"]
- hexadecaxxyy = section["hexadecapole_moment_xxyy"]
- hexadecaxxzz = section["hexadecapole_moment_xxzz"]
- hexadecayyzz = section["hexadecapole_moment_yyzz"]
- hexadecaxxyz = section["hexadecapole_moment_xxyz"]
- hexadecayyxz = section["hexadecapole_moment_yyxz"]
- hexadecazzxy = section["hexadecapole_moment_zzxy"]
- hexa = str([hexadecaxxxx, hexadecayyyy, hexadecazzzz, hexadecaxxxy, hexadecaxxxz, hexadecayyyx, hexadecayyyz,
- hexadecazzzx, hexadecazzzy, hexadecaxxyy, hexadecaxxzz, hexadecayyzz, hexadecaxxyz, hexadecayyxz, hexadecazzxy])
- hexadecapoles = [float(f) for f in hexa[1:].replace("-."," -0.").replace("'."," 0.").replace("'","").replace("[","").replace("]","").replace(",","").split()]
if(section["hexadecapole_moment_xxxx"]):
- hexadecapoles = convert_unit(hexadecapoles, "debye * angstrom**3", "coulomb * meter**4")
+ hexadecaxxxx = section["hexadecapole_moment_xxxx"]
+ hexadecayyyy = section["hexadecapole_moment_yyyy"]
+ hexadecazzzz = section["hexadecapole_moment_zzzz"]
+ hexadecaxxxy = section["hexadecapole_moment_xxxy"]
+ hexadecaxxxz = section["hexadecapole_moment_xxxz"]
+ hexadecayyyx = section["hexadecapole_moment_yyyx"]
+ hexadecayyyz = section["hexadecapole_moment_yyyz"]
+ hexadecazzzx = section["hexadecapole_moment_zzzx"]
+ hexadecazzzy = section["hexadecapole_moment_zzzy"]
+ hexadecaxxyy = section["hexadecapole_moment_xxyy"]
+ hexadecaxxzz = section["hexadecapole_moment_xxzz"]
+ hexadecayyzz = section["hexadecapole_moment_yyzz"]
+ hexadecaxxyz = section["hexadecapole_moment_xxyz"]
+ hexadecayyxz = section["hexadecapole_moment_yyxz"]
+ hexadecazzxy = section["hexadecapole_moment_zzxy"]
+ hexa = str([hexadecaxxxx, hexadecayyyy, hexadecazzzz, hexadecaxxxy, hexadecaxxxz, hexadecayyyx, hexadecayyyz,
+ hexadecazzzx, hexadecazzzy, hexadecaxxyy, hexadecaxxzz, hexadecayyzz, hexadecaxxyz, hexadecayyxz, hexadecazzxy])
+ hexadecapoles = [float(f) for f in hexa[1:].replace("-."," -0.").replace("'."," 0.").replace("'","").replace("[","").replace("]","").replace(",","").split()]
+ hexadecapoles = convert_unit(hexadecapoles, "debye * angstrom**3", "coulomb * meter**4")
if(section["quadrupole_moment_xx"]):
multipoles = np.hstack((charge, dipoles, quadrupoles, octapoles, hexadecapoles))
@@ -706,9 +710,10 @@ class GaussianParserContext(object):
k = k + 1
vibnormalmodes = np.append(vibnormalmodes, dispsnew)
- natoms = int(len(disps) / len(vibfreqs) / 3)
- vibnormalmodes = np.reshape(vibnormalmodes,(len(vibfreqs),natoms,3))
- backend.addArrayValues("x_gaussian_normal_mode_values", vibnormalmodes)
+ if len(vibfreqs) != 0:
+ natoms = int(len(disps) / len(vibfreqs) / 3)
+ vibnormalmodes = np.reshape(vibnormalmodes,(len(vibfreqs),natoms,3))
+ backend.addArrayValues("x_gaussian_normal_mode_values", vibnormalmodes)
def onClose_x_gaussian_section_force_constant_matrix(self, backend, gIndex, section):
@@ -1022,13 +1027,14 @@ class GaussianParserContext(object):
settings = [''.join(map(str,settings))]
settings = str(settings)
settings = re.sub('[-]{2,}', '', settings)
+ backend.addValue("x_gaussian_settings_corrected", settings)
- method1 = settings.replace("['#p ","").replace("['#P ","")
+ method1 = settings.replace("['#p ","").replace("['#P ","").replace("['#","")
method1 = method1.upper()
if 'ONIOM' not in method1:
if settings.find("/") >= 0:
- method1 = settings.split('/')[0].replace("['#p ","").replace("['#P ","")
+ method1 = settings.split('/')[0].replace("['#p ","").replace("['#P ","").replace("['#","")
method1 = method1.upper()
for x in method1.split():
method2 = str(x)
@@ -1227,7 +1233,7 @@ class GaussianParserContext(object):
method2 = method2.upper()
if 'ONIOM' in method2:
methodreal = method2
-
+
# description for hybrid coefficient
xcHybridCoeffDescr = 'hybrid coefficient $\\alpha$'
hseFunc = 'HSEH1PBE'
@@ -1238,7 +1244,7 @@ class GaussianParserContext(object):
if len([xc]) > 1:
logger.error("Found %d settings for the xc functional: %s. This leads to an undefined behavior of the calculation and no metadata can be written for xc." % (len(xc), xc))
else:
- backend.superBackend.addValue('xc', [xc][-1])
+ backend.superBackend.addValue('x_gaussian_xc', [xc][-1])
# check for hybrid_xc_coeff
# hybridCoeff = valuesDict.get('hybrid_xc_coeff')
# write hybrid_xc_coeff for certain functionals
@@ -1276,7 +1282,7 @@ class GaussianParserContext(object):
# xcWeight = xcItem.get('weight')
# if xcWeight is not None:
# backend.addValue('XC_functional_weight', xcWeight)
-# backend.closeSection('section_XC_functionals', gIndexTmp)
+ backend.closeSection('section_XC_functionals', gIndexTmp)
else:
logger.error("The dictionary for xc functional '%s' does not have the key 'name'. Please correct the dictionary xcDict in %s." % (xc[-1], os.path.basename(__file__)))
else:
@@ -1289,7 +1295,7 @@ class GaussianParserContext(object):
if len([method]) > 1:
logger.error("Found %d settings for the method: %s. This leads to an undefined behavior of the calculation and no metadata can be written for the method." % (len(method), method))
else:
- backend.superBackend.addValue('method', [method][-1])
+ backend.superBackend.addValue('x_gaussian_method', [method][-1])
methodList = methodDict.get([method][-1])
if methodWrite:
if methodList is not None:
@@ -1301,8 +1307,10 @@ class GaussianParserContext(object):
gIndexTmp = backend.openSection('x_gaussian_section_elstruc_method')
if methodprefix != None and methodreal != None:
backend.addValue('x_gaussian_elstruc_method_name', str(methodprefix) + methodreal)
+ backend.closeSection('x_gaussian_section_elstruc_method', gIndexTmp)
elif methodreal != None:
backend.addValue('x_gaussian_elstruc_method_name', methodreal)
+ backend.closeSection('x_gaussian_section_elstruc_method', gIndexTmp)
else:
logger.error("The dictionary for method '%s' does not have the key 'name'. Please correct the dictionary methodDict in %s." % (method[-1], os.path.basename(__file__)))
else:
@@ -1326,6 +1334,7 @@ class GaussianParserContext(object):
# write section and basis set name(s)
gIndexTmp = backend.openSection('section_basis_set_atom_centered')
backend.addValue('basis_set_atom_centered_short_name', basissetreal)
+ backend.closeSection('section_basis_set_atom_centered', gIndexTmp)
else:
logger.error("The dictionary for basis set '%s' does not have the key 'name'. Please correct the dictionary basissetDict in %s." % (basisset[-1], os.path.basename(__file__)))
else:
@@ -1375,17 +1384,86 @@ cachingLevelForMetaName = {
"x_gaussian_atom_y_coord": CachingLevel.Cache,
"x_gaussian_atom_z_coord": CachingLevel.Cache,
"x_gaussian_atomic_number": CachingLevel.Cache,
- "x_gaussian_section_geometry": CachingLevel.Ignore,
+ "x_gaussian_section_geometry": CachingLevel.Forward,
"x_gaussian_atom_x_force": CachingLevel.Cache,
"x_gaussian_atom_y_force": CachingLevel.Cache,
"x_gaussian_atom_z_force": CachingLevel.Cache,
"x_gaussian_section_frequencies": CachingLevel.Forward,
- "x_gaussian_atomic_masses": CachingLevel.Cache,
- "x_gaussian_section_eigenvalues": CachingLevel.Cache,
- "x_gaussian_section_orbital_symmetries": CachingLevel.Cache,
- "x_gaussian_section_molecular_multipoles": CachingLevel.Cache,
- "x_gaussian_single_configuration_calculation_converged": CachingLevel.Cache,
- "x_gaussian_geometry_optimization_converged": CachingLevel.Cache,
+ "x_gaussian_frequency_values": CachingLevel.Cache,
+ "x_gaussian_frequencies": CachingLevel.ForwardAndCache,
+ "x_gaussian_reduced_masses": CachingLevel.Cache,
+ "x_gaussian_red_masses": CachingLevel.ForwardAndCache,
+ "x_gaussian_normal_modes": CachingLevel.Cache,
+ "x_gaussian_normal_mode_values": CachingLevel.ForwardAndCache,
+ "x_gaussian_atomic_masses": CachingLevel.ForwardAndCache,
+ "x_gaussian_section_force_constant_matrix": CachingLevel.Forward,
+ "x_gaussian_force_constant_values": CachingLevel.ForwardAndCache,
+ "x_gaussian_force_constants": CachingLevel.Cache,
+ "x_gaussian_section_eigenvalues": CachingLevel.Forward,
+ "x_gaussian_alpha_occ_eigenvalues_values":CachingLevel.Cache,
+ "x_gaussian_alpha_vir_eigenvalues_values":CachingLevel.Cache,
+ "x_gaussian_alpha_eigenvalues": CachingLevel.ForwardAndCache,
+ "x_gaussian_alpha_occupations": CachingLevel.ForwardAndCache,
+ "x_gaussian_beta_occ_eigenvalues_values":CachingLevel.Cache,
+ "x_gaussian_beta_vir_eigenvalues_values":CachingLevel.Cache,
+ "x_gaussian_beta_eigenvalues": CachingLevel.ForwardAndCache,
+ "x_gaussian_beta_occupations": CachingLevel.ForwardAndCache,
+ "x_gaussian_section_orbital_symmetries": CachingLevel.Forward,
+ "x_gaussian_alpha_occ_symmetry_values":CachingLevel.Cache,
+ "x_gaussian_alpha_vir_symmetry_values":CachingLevel.Cache,
+ "x_gaussian_beta_occ_symmetry_values":CachingLevel.Cache,
+ "x_gaussian_beta_vir_symmetry_values":CachingLevel.Cache,
+ "x_gaussian_alpha_symmetries": CachingLevel.ForwardAndCache,
+ "x_gaussian_beta_symmetries": CachingLevel.ForwardAndCache,
+ "x_gaussian_section_molecular_multipoles": CachingLevel.Forward,
+ "dipole_moment_x": CachingLevel.Cache,
+ "dipole_moment_y": CachingLevel.Cache,
+ "dipole_moment_z": CachingLevel.Cache,
+ "quadrupole_moment_xx": CachingLevel.Cache,
+ "quadrupole_moment_yy": CachingLevel.Cache,
+ "quadrupole_moment_zz": CachingLevel.Cache,
+ "quadrupole_moment_xy": CachingLevel.Cache,
+ "quadrupole_moment_xz": CachingLevel.Cache,
+ "quadrupole_moment_yz": CachingLevel.Cache,
+ "octapole_moment_xxx": CachingLevel.Cache,
+ "octapole_moment_yyy": CachingLevel.Cache,
+ "octapole_moment_zzz": CachingLevel.Cache,
+ "octapole_moment_xyy": CachingLevel.Cache,
+ "octapole_moment_xxy": CachingLevel.Cache,
+ "octapole_moment_xxz": CachingLevel.Cache,
+ "octapole_moment_xzz": CachingLevel.Cache,
+ "octapole_moment_yzz": CachingLevel.Cache,
+ "octapole_moment_yyz": CachingLevel.Cache,
+ "octapole_moment_xyz": CachingLevel.Cache,
+ "hexadecapole_moment_xxxx": CachingLevel.Cache,
+ "hexadecapole_moment_yyyy": CachingLevel.Cache,
+ "hexadecapole_moment_zzzz": CachingLevel.Cache,
+ "hexadecapole_moment_xxxy": CachingLevel.Cache,
+ "hexadecapole_moment_xxxz": CachingLevel.Cache,
+ "hexadecapole_moment_yyyx": CachingLevel.Cache,
+ "hexadecapole_moment_yyyz": CachingLevel.Cache,
+ "hexadecapole_moment_zzzx": CachingLevel.Cache,
+ "hexadecapole_moment_zzzy": CachingLevel.Cache,
+ "hexadecapole_moment_xxyy": CachingLevel.Cache,
+ "hexadecapole_moment_xxzz": CachingLevel.Cache,
+ "hexadecapole_moment_yyzz": CachingLevel.Cache,
+ "hexadecapole_moment_xxyz": CachingLevel.Cache,
+ "hexadecapole_moment_yyxz": CachingLevel.Cache,
+ "hexadecapole_moment_zzxy": CachingLevel.Cache,
+ "x_gaussian_molecular_multipole_values": CachingLevel.ForwardAndCache,
+ "x_gaussian_single_configuration_calculation_converged": CachingLevel.ForwardAndCache,
+ "x_gaussian_geometry_optimization_converged": CachingLevel.ForwardAndCache,
+ "section_method": CachingLevel.Forward,
+ "x_gaussian_section_elstruc_method": CachingLevel.Cache,
+ "x_gaussian_elstruc_method_name": CachingLevel.ForwardAndCache,
+ "XC_functional_name": CachingLevel.ForwardAndCache,
+ "basis_set_atom_centered_short_name": CachingLevel.ForwardAndCache,
+ "x_gaussian_settings": CachingLevel.Cache,
+ "x_gaussian_settings_corrected": CachingLevel.ForwardAndCache,
+ "section_system": CachingLevel.Forward,
+ "x_gaussian_atomic_masses": CachingLevel.Cache,
+ "x_gaussian_masses": CachingLevel.ForwardAndCache,
+ "x_gaussian_number_of_atoms": CachingLevel.ForwardAndCache
}
if __name__ == "__main__":