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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 Drks.py33 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)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/eph/
H A Drks.py25 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)
H A Duks.py26 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)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/hessian/
H A Duks.py30 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)
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