def get_grad(mo_coeff_kpts, mo_occ_kpts, fock):
'''
returns 1D array of gradients, like non K-pt version
note that occ and virt indices of different k pts now occur
in sequential patches of the 1D array
'''
nkpts = len(mo_occ_kpts)
grad_kpts = [mol_hf.get_grad(mo_coeff_kpts[k], mo_occ_kpts[k], fock[k])
for k in range(nkpts)]
return np.hstack(grad_kpts)
def get_grad(self, mo_coeff, mo_occ, fock=None):
ncore = self.ncore
nocc = ncore + self.nfroz
nmo = mo_occ.size
if fock is None:
dm1 = self.make_rdm1(mo_coeff, mo_occ)
fock = self.get_hcore(self.mol) + self.get_veff(self.mol, dm1)
idx = np.zeros(nmo, dtype=np.bool_)
idx[:ncore] = True
idx[nocc:] = True
mo_occ_reduced = mo_occ[idx]
mo_coeff_reduced = mo_coeff[:, idx]
return hf.get_grad(mo_coeff_reduced, mo_occ_reduced, fock)
def get_grad(self, mo_coeff_kpts, mo_occ_kpts, fock=None):
'''
returns 1D array of gradients, like non K-pt version
note that occ and virt indices of different k pts now occur
in sequential patches of the 1D array
'''
if fock is None:
dm1 = self.make_rdm1(mo_coeff_kpts, mo_occ_kpts)
fock = self.get_hcore(self.cell, self.kpts) + self.get_veff(self.cell, dm1)
nkpts = len(self.kpts)
grad_kpts = [hf.get_grad(mo_coeff_kpts[k], mo_occ_kpts[k], fock[k])
for k in range(nkpts)]
return np.hstack(grad_kpts)
def get_grad(self, mo_coeff_kpts, mo_occ_kpts, fock=None):
'''
returns 1D array of gradients, like non K-pt version
note that occ and virt indices of different k pts now occur
in sequential patches of the 1D array
'''
if fock is None:
dm1 = self.make_rdm1(mo_coeff_kpts, mo_occ_kpts)
fock = self.get_hcore(self.cell, self.kpts) + self.get_veff(
self.cell, dm1)
nkpts = len(self.kpts)
grad_kpts = [
hf.get_grad(mo_coeff_kpts[k], mo_occ_kpts[k], fock[k])
for k in range(nkpts)
]
return np.hstack(grad_kpts)
