Searched refs:ccsd_grad (Results 1 – 7 of 7) sorted by relevance
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/ |
H A D | ccsd_t.py | 21 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):
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H A D | uccsd.py | 34 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):
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H A D | cisd.py | 28 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)
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H A D | ccsd_slow.py | 31 from pyscf.grad import ccsd as ccsd_grad unknown 68 dm1 += ccsd_grad._response_dm1(cc, Xvo, eris)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/test/ |
H A D | test_ccsd.py | 23 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)
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H A D | test_casci.py | 18 from pyscf.grad import ccsd as ccsd_grad unknown 298 de = ccsd_grad.grad_elec(mc.Gradients(), t1, t2, l1, l2, None, atmlst,
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/dports/science/py-pyscf/pyscf-2.0.1/doc_legacy/source/ |
H A D | cc.rst | 36 from pyscf.cc import ccsd_grad 38 grad_e = ccsd_grad.kernel(mycc) 247 .. automodule:: pyscf.cc.ccsd_grad
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