def nuc_grad_method(self):
logger.warn(self, '''
Approximate gradients are evaluated here. A small error may be expected in the
gradients which corresponds to the contribution of
DM * Vpcm[d/dX DM] + Vpcm[DM] * d/dX DM
''')
from pyscf.solvent.ddcosmo_grad import make_grad_object
grad_method = old_method.nuc_grad_method(self)
return make_grad_object(grad_method)
def nuc_grad_method(self):
logger.warn(self, '''
The code for CASCI gradients was based on variational CASCI wavefunction.
However, the ddCOSMO-CASCI energy was not computed variationally.
Approximate gradients are evaluated here. A small error may be expected in the
gradients which corresponds to the contribution of
MCSCF_DM * Vpcm[d/dX MCSCF_DM] + Vpcm[MCSCF_DM] * d/dX MCSCF_DM
''')
from pyscf.solvent.ddcosmo_grad import make_grad_object
grad_method = oldCAS.nuc_grad_method(self)
return make_grad_object(grad_method)
def nuc_grad_method(self, grad_method):
'''For grad_method in vacuum, add nuclear gradients of solvent
'''
from pyscf import tdscf
from pyscf.solvent import ddcosmo_grad, _ddcosmo_tdscf_grad
if self.frozen:
raise RuntimeError('Frozen solvent model is not supported for '
'energy gradients')
if isinstance(grad_method.base, (tdscf.rhf.TDA, tdscf.rhf.TDHF)):
return _ddcosmo_tdscf_grad.make_grad_object(grad_method)
else:
return ddcosmo_grad.make_grad_object(grad_method)
def nuc_grad_method(self):
from pyscf.solvent._ddcosmo_tdscf_grad import make_grad_object
grad_method = old_method.nuc_grad_method(self)
return make_grad_object(grad_method)