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Searched refs:intor_symmetric (Results 1 – 25 of 46) sorted by relevance

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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/x2c/
H A Dsfx2c1e.py166 t = xmol.intor_symmetric('int1e_kin')
167 v = xmol.intor_symmetric('int1e_nuc')
168 s = xmol.intor_symmetric('int1e_ovlp')
169 w = xmol.intor_symmetric('int1e_pnucp')
196 s22 = xmol.intor_symmetric('int1e_ovlp')
260 t = xmol.intor_symmetric('int1e_kin')
261 v = xmol.intor_symmetric('int1e_nuc')
262 s = xmol.intor_symmetric('int1e_ovlp')
263 w = xmol.intor_symmetric('int1e_pnucp')
273 s = xmol.intor_symmetric('int1e_ovlp')
[all …]
H A Dsfx2c1e_grad.py37 s22 = xmol.intor_symmetric('int1e_ovlp')
93 s = mol.intor_symmetric('int1e_ovlp')
94 t = mol.intor_symmetric('int1e_kin')
95 v = mol.intor_symmetric('int1e_nuc')
96 w = mol.intor_symmetric('int1e_pnucp')
254 t = mol.intor_symmetric('int1e_kin')
255 v = mol.intor_symmetric('int1e_nuc')
256 s = mol.intor_symmetric('int1e_ovlp')
257 w = mol.intor_symmetric('int1e_pnucp')
H A Dx2c.py79 s = xmol.intor_symmetric('int1e_ovlp_spinor')
80 t = xmol.intor_symmetric('int1e_spsp_spinor') * .5
81 v = xmol.intor_symmetric('int1e_nuc_spinor')
82 w = xmol.intor_symmetric('int1e_spnucsp_spinor')
109 s22 = xmol.intor_symmetric('int1e_ovlp_spinor')
207 s22 = xmol.intor_symmetric('int1e_ovlp_spinor')
249 s = xmol.intor_symmetric('int1e_ovlp_spinor')
251 v = xmol.intor_symmetric('int1e_nuc_spinor')
262 s = xmol.intor_symmetric('int1e_ovlp_spinor')
263 t = xmol.intor_symmetric('int1e_spsp_spinor') * .5
[all …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/x2c/test/
H A Dtest_x2c.py81 t = xmol.intor_symmetric('int1e_spsp_spinor') * .5
83 w = xmol.intor_symmetric('int1e_spnucsp_spinor')
110 t = xmol.intor_symmetric('int1e_kin')
111 w = xmol.intor_symmetric('int1e_pnucp')
H A Dtest_x2c_grad.py99 s = mol.intor_symmetric('int1e_ovlp')
100 t = mol.intor_symmetric('int1e_kin')
101 v = mol.intor_symmetric('int1e_nuc')
102 w = mol.intor_symmetric('int1e_pnucp')
/dports/science/py-pyscf/pyscf-2.0.1/examples/x2c/
H A D10-picture_change.py52 t = xmol.intor_symmetric('int1e_kin')
53 w = xmol.intor_symmetric('int1e_pnucp')
/dports/science/py-pyscf/pyscf-2.0.1/examples/cc/
H A D15-incore_mo_ccsd_t.py23 hcore = mol.intor_symmetric('int1e_kin') + mol.intor_symmetric('int1e_nuc')
/dports/science/qmcpack/qmcpack-3.11.0/utils/afqmctools/afqmctools/utils/
H A Dpyscf_utils.py129 hcore = mol.intor_symmetric('int1e_nuc')
130 hcore += mol.intor_symmetric('int1e_kin')
132 hcore += mol.intor_symmetric('ECPScalar')
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lo/
H A Dvvo.py68 s = mol.intor_symmetric('int1e_ovlp')
123 s = mol.intor_symmetric('int1e_ovlp')
H A Diao.py73 s1 = mol.intor_symmetric('int1e_ovlp')
75 s2 = pmol.intor_symmetric('int1e_ovlp')
142 ovlpS = mol.intor_symmetric('int1e_ovlp')
H A Dnao.py55 s = mol.intor_symmetric('int1e_ovlp')
65 s = mol.intor_symmetric('int1e_ovlp')
122 s = mol.intor_symmetric('int1e_ovlp')
263 s = mol.intor_symmetric('int1e_ovlp_sph')
H A Dboys.py111 for x in mol.intor_symmetric('int1e_r', comp=3)])
115 s = mol.intor_symmetric('int1e_ovlp')
294 r2 = self.mol.intor_symmetric('int1e_r2')
312 S = self.mol.intor_symmetric('int1e_ovlp')
H A Dorth.py158 s0 = atm.intor_symmetric('int1e_ovlp')
302 s = mol.intor_symmetric('int1e_ovlp')
356 s = mol.intor_symmetric('int1e_ovlp_sph')
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/symm/
H A Daddons.py69 s = mol.intor_symmetric('int1e_ovlp')
142 s = mol.intor_symmetric('int1e_ovlp')
196 s = mol.intor_symmetric('int1e_ovlp')
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/
H A Ddhf.py171 t = mol.intor_symmetric('int1e_spsp_spinor') * .5
172 vn = mol.intor_symmetric('int1e_nuc_spinor')
173 wn = mol.intor_symmetric('int1e_spnucsp_spinor')
186 s = mol.intor_symmetric('int1e_ovlp_spinor')
187 t = mol.intor_symmetric('int1e_spsp_spinor')
382 ll_dip = mol.intor_symmetric('int1e_r_spinor', comp=3)
383 ss_dip = mol.intor_symmetric('int1e_sprsp_spinor', comp=3)
H A Daddons.py334 s22 = mol2.intor_symmetric('int1e_ovlp')
345 s22 = mol2.intor_symmetric('int1e_ovlp_spinor')
361 s22 = mol2.intor_symmetric('int1e_ovlp_spinor')
362 t22 = mol2.intor_symmetric('int1e_spsp_spinor')
394 s22 = mol2.intor_symmetric('int1e_ovlp')
405 s22 = mol2.intor_symmetric('int1e_ovlp_spinor')
420 s22 = mol2.intor_symmetric('int1e_ovlp_spinor')
421 t22 = mol2.intor_symmetric('int1e_spsp_spinor')
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/eph/
H A Deph_fd.py83 … vfull1 = mf1.get_veff() + mf1.get_hcore() - mf1.mol.intor_symmetric('int1e_kin') # <u+|V+|v+>
84 … vfull2 = mf2.get_veff() + mf2.get_hcore() - mf2.mol.intor_symmetric('int1e_kin') # <u-|V-|v->
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/tools/
H A Dmo_mapping.py105 s = mol.intor_symmetric('int1e_ovlp')
/dports/science/py-pyscf/pyscf-2.0.1/examples/local_orb/
H A D06-vvo_livvo_water_cubegen.py33 ovlpS = mol.intor_symmetric('int1e_ovlp')
H A Dpmloc.py59 ova = mol.intor_symmetric("cint1e_ovlp_sph")
103 rmat = mol.intor_symmetric('cint1e_r_sph',3)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/
H A Davas.py109 ovlp = mol.intor_symmetric('int1e_ovlp')
131 s2 = pmol.intor_symmetric('int1e_ovlp')[baslst][:,baslst]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mp/
H A Dmp2f12_slow.py44 s = cabs_mol.intor_symmetric('int1e_ovlp')
134 tPQ = cabs_mol.intor_symmetric('int1e_kin')
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/gto/test/
H A Dtest_moleintor.py97 s = mol.intor_symmetric('int1e_ovlp_sph')
115 s1 = mol.intor_symmetric('int1e_ovlp_spinor')
/dports/science/py-pyscf/pyscf-2.0.1/examples/mcscf/33-make_init_guess/
H A D18-dmet_cas_for_feporph.py45 s = mol.intor_symmetric('cint1e_ovlp_sph')
/dports/science/py-pyscf/pyscf-2.0.1/examples/1-advanced/
H A D018-dmrg_casscf_for_feporph.py52 s = mol.intor_symmetric('cint1e_ovlp_sph')

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