Searched refs:rks_hess (Results 1 – 4 of 4) sorted by relevance
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/df/hessian/ |
H A D | rks.py | 33 from pyscf.hessian import rks as rks_hess unknown 68 veff_diag = rks_hess._get_vxc_diag(hessobj, mo_coeff, mo_occ, max_memory) 72 vxc = rks_hess._get_vxc_deriv2(hessobj, mo_coeff, mo_occ, max_memory) 96 h1ao = rks_hess._get_vxc_deriv1(hessobj, mo_coeff, mo_occ, max_memory) 112 class Hessian(rks_hess.Hessian): 116 rks_hess.Hessian.__init__(self, mf)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/eph/ |
H A D | rks.py | 25 from pyscf.hessian import rks as rks_hess unknown 86 wv = dR_rho1 = rks_hess._make_dR_rho1(ao, ao_dm0, ia, aoslices) 161 class EPH(rks_hess.Hessian): 181 rks_hess.Hessian.__init__(self, scf_method)
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H A D | uks.py | 26 from pyscf.hessian import rks as rks_hess unknown 105 wva = dR_rho1a = rks_hess._make_dR_rho1(ao, ao_dm0a, ia, aoslices) 106 wvb = dR_rho1b = rks_hess._make_dR_rho1(ao, ao_dm0b, ia, aoslices)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/hessian/ |
H A D | uks.py | 30 from pyscf.hessian import rks as rks_hess unknown 317 rks_hess._d1d2_dot_(ipipa, mol, aow, ao[1:4], mask, ao_loc, False) 319 rks_hess._d1d2_dot_(ipipb, mol, aow, ao[1:4], mask, ao_loc, False) 333 rks_hess._d1d2_dot_(vmata[ia], mol, ao[1:4], aow, mask, ao_loc, False) 338 rks_hess._d1d2_dot_(vmatb[ia], mol, ao[1:4], aow, mask, ao_loc, False) 356 rks_hess._d1d2_dot_(ipipa, mol, aow, ao[1:4], mask, ao_loc, False) 358 rks_hess._d1d2_dot_(ipipb, mol, aow, ao[1:4], mask, ao_loc, False) 365 wva = dR_rho1a = rks_hess._make_dR_rho1(ao, ao_dm0a, ia, aoslices) 366 wvb = dR_rho1b = rks_hess._make_dR_rho1(ao, ao_dm0b, ia, aoslices) 479 wva = dR_rho1a = rks_hess._make_dR_rho1(ao, ao_dm0a, ia, aoslices) [all …]
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