def compute_energy(self, molecule):
if self.disp_type == 'gr':
if self.alias in ['HF3C', 'PBEH3C']:
dashd_part = dftd3.run_dftd3(molecule, dashlvl=self.dtype.lower().replace('-', ''),
dashparam=self.dash_params, verbose=False, dertype=0)
gcp_part = gcp.run_gcp(molecule, self.alias.lower(), verbose=False, dertype=0)
return dashd_part + gcp_part
else:
return dftd3.run_dftd3(molecule, dashlvl=self.dtype.lower().replace('-', ''),
dashparam=self.dash_params, verbose=False, dertype=0)
else:
return self.disp.compute_energy(molecule)
def compute_gradient(self, molecule):
if self.disp_type == 'gr':
return dftd3.run_dftd3(molecule,
dashlvl=self.dtype.lower().replace('-', ''),
dashparam=self.dash_params,
verbose=False,
dertype=1)
else:
return self.disp.compute_gradient(molecule)
def compute_gradient(self, molecule):
if self.disp_type == 'gr':
if self.alias in ['hf3c', 'pbeh3c']:
dashd_part = dftd3.run_dftd3(
molecule,
dashlvl=self.dtype.lower().replace('-', ''),
dashparam=self.dash_params,
verbose=False,
dertype=1)
gcp_part = gcp.run_gcp(molecule, self.alias.lower(), verbose=False, dertype=1)
dashd_part.add(gcp_part)
return dashd_part
else:
return dftd3.run_dftd3(
molecule,
dashlvl=self.dtype.lower().replace('-', ''),
dashparam=self.dash_params,
verbose=False,
dertype=1)
else:
return self.disp.compute_gradient(molecule)
def compute_gradient(self, molecule):
if self.disp_type == 'gr':
if self.alias in ['hf3c', 'pbeh3c']:
dashd_part = dftd3.run_dftd3(
molecule,
dashlvl=self.dtype.lower().replace('-', ''),
dashparam=self.dash_params,
verbose=False,
dertype=1)
gcp_part = gcp.run_gcp(molecule,
self.alias.lower(),
verbose=False,
dertype=1)
dashd_part.add(gcp_part)
return dashd_part
else:
return dftd3.run_dftd3(molecule,
dashlvl=self.dtype.lower().replace(
'-', ''),
dashparam=self.dash_params,
verbose=False,
dertype=1)
else:
return self.disp.compute_gradient(molecule)
def compute_gradient(self, molecule):
if self.disp_type == 'gr':
return dftd3.run_dftd3(molecule, dashlvl=self.dtype.lower().replace('-', ''),
dashparam=self.dash_params, verbose=False, dertype=1)
else:
return self.disp.compute_gradient(molecule)