def casci_grad_with_ccsd_solver(mc,
mo_coeff=None,
ci=None,
atmlst=None,
mf_grad=None,
verbose=None):
if mo_coeff is None: mo_coeff = mc._scf.mo_coeff
if ci is None: ci = mc.ci
if mf_grad is None: mf_grad = mc._scf.nuc_grad_method()
mol = mc.mol
ncore = mc.ncore
ncas = mc.ncas
nocc = ncore + ncas
nelecas = mc.nelecas
nao, nmo = mo_coeff.shape
nao_pair = nao * (nao + 1) // 2
mo_occ = mo_coeff[:, :nocc]
mo_core = mo_coeff[:, :ncore]
mo_cas = mo_coeff[:, ncore:nocc]
casdm1, casdm2 = mc.fcisolver.make_rdm12(mc.ci, ncas, nelecas)
no = mc.nelecas[0]
for i in range(no):
casdm1[i, i] -= 2
for i in range(no):
for j in range(no):
casdm2[i, i, j, j] -= 4
casdm2[i, j, j, i] += 2
for i in range(no):
casdm2[i, i, :, :] -= casdm1 * 2
casdm2[:, :, i, i] -= casdm1 * 2
casdm2[:, i, i, :] += casdm1
casdm2[i, :, :, i] += casdm1
mc.mo_occ = mc._scf.mo_occ
mask = numpy.zeros(nmo, dtype=bool)
mask[ncore:nocc] = True
mc.frozen = numpy.where(~mask)[0]
mc.get_frozen_mask = lambda *args: mask
d1 = (casdm1[:no, :no] * .5, casdm1[:no, no:] * .5, casdm1[no:, :no] * .5,
casdm1[no:, no:] * .5)
casdm2 = (casdm2 + casdm2.transpose(1, 0, 2, 3)) * .5
vvvv = casdm2[no:, no:, no:, no:]
d2 = (casdm2[:no, no:, :no, no:] * .5, ao2mo.restore(4, vvvv, ncas - no) *
.25, casdm2[:no, :no, :no, :no] * .25,
casdm2[:no, :no, no:, no:] * .5, casdm2[:no, no:, no:, :no] * .5,
casdm2, casdm2[:no, no:, no:, no:], casdm2[:no, :no, :no, no:])
mc.mo_coeff = mo_coeff
t1 = t2 = l1 = l2 = ci
de = ccsd_grad.grad_elec(mc.Gradients(), t1, t2, l1, l2, None, atmlst, d1,
d2, verbose)
de += rhf_grad.grad_nuc(mol)
return de
def grad_elec(cigrad, civec=None, eris=None, atmlst=None, verbose=logger.INFO):
myci = cigrad.base
if civec is None: civec = myci.ci
assert(not isinstance(civec, (list, tuple)))
nocc = myci.nocc
nmo = myci.nmo
d1 = cisd._gamma1_intermediates(myci, civec, nmo, nocc)
fd2intermediate = lib.H5TmpFile()
d2 = cisd._gamma2_outcore(myci, civec, nmo, nocc, fd2intermediate, True)
t1 = t2 = l1 = l2 = civec
return ccsd_grad.grad_elec(cigrad, t1, t2, l1, l2, eris, atmlst, d1, d2, verbose)
def grad_elec(cc_grad, t1=None, t2=None, l1=None, l2=None, eris=None, atmlst=None,
verbose=lib.logger.INFO):
mycc = cc_grad.base
if t1 is None: t1 = mycc.t1
if t2 is None: t2 = mycc.t2
if l1 is None: l1 = mycc.l1
if l2 is None: l2 = mycc.l2
if eris is None: eris = mycc.ao2mo()
d1 = ccsd_t_rdm._gamma1_intermediates(mycc, t1, t2, l1, l2, eris,
for_grad=True)
fd2intermediate = lib.H5TmpFile()
d2 = ccsd_t_rdm._gamma2_outcore(mycc, t1, t2, l1, l2, eris,
fd2intermediate, True)
cc_grad = ccsd_grad.Gradients(mycc)
de = ccsd_grad.grad_elec(cc_grad, t1, t2, l1, l2, eris, atmlst,
d1, d2, verbose)
return de