Home
last modified time | relevance | path

Searched refs:ccsd_grad (Results 1 – 7 of 7) sorted by relevance

/dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/
H A Dccsd_t.py21 from pyscf.grad import ccsd as ccsd_grad unknown
37 cc_grad = ccsd_grad.Gradients(mycc)
38 de = ccsd_grad.grad_elec(cc_grad, t1, t2, l1, l2, eris, atmlst,
42 class Gradients(ccsd_grad.Gradients):
H A Duccsd.py34 from pyscf.grad import ccsd as ccsd_grad unknown
78 OA_a, VA_a, OF_a, VF_a = ccsd_grad._index_frozen_active(moidx[0], mycc.mo_occ[0])
79 OA_b, VA_b, OF_b, VF_b = ccsd_grad._index_frozen_active(moidx[1], mycc.mo_occ[1])
108 for b0, b1, nf in ccsd_grad._shell_prange(mol, shl0, shl1, blksize):
110 dm2bufa = ccsd_grad._load_block_tril(fdm2['dm2aa+ab'], ip0, ip1, nao)
111 dm2bufb = ccsd_grad._load_block_tril(fdm2['dm2bb+ab'], ip0, ip1, nao)
489 class Gradients(ccsd_grad.Gradients):
H A Dcisd.py28 from pyscf.grad import ccsd as ccsd_grad unknown
41 return ccsd_grad.grad_elec(cigrad, t1, t2, l1, l2, eris, atmlst, d1, d2, verbose)
H A Dccsd_slow.py31 from pyscf.grad import ccsd as ccsd_grad unknown
68 dm1 += ccsd_grad._response_dm1(cc, Xvo, eris)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/test/
H A Dtest_ccsd.py23 from pyscf.grad import ccsd as ccsd_grad unknown
54 g1 = ccsd_grad.Gradients(mycc).kernel(t1, t2, l1, l2)
136 rdm2 = ccsd_grad._rdm2_mo2ao(mycc, d2, mycc.mo_coeff)
137 ccsd_grad._rdm2_mo2ao(mycc, d2, mycc.mo_coeff, fdm2)
H A Dtest_casci.py18 from pyscf.grad import ccsd as ccsd_grad unknown
298 de = ccsd_grad.grad_elec(mc.Gradients(), t1, t2, l1, l2, None, atmlst,
/dports/science/py-pyscf/pyscf-2.0.1/doc_legacy/source/
H A Dcc.rst36 from pyscf.cc import ccsd_grad
38 grad_e = ccsd_grad.kernel(mycc)
247 .. automodule:: pyscf.cc.ccsd_grad