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)