/dports/science/py-pyscf/pyscf-2.0.1/pyscf/x2c/ |
H A D | sfx2c1e.py | 166 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 …]
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H A D | sfx2c1e_grad.py | 37 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')
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H A D | x2c.py | 79 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 …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/x2c/test/ |
H A D | test_x2c.py | 81 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')
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H A D | test_x2c_grad.py | 99 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')
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/dports/science/py-pyscf/pyscf-2.0.1/examples/x2c/ |
H A D | 10-picture_change.py | 52 t = xmol.intor_symmetric('int1e_kin') 53 w = xmol.intor_symmetric('int1e_pnucp')
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/dports/science/py-pyscf/pyscf-2.0.1/examples/cc/ |
H A D | 15-incore_mo_ccsd_t.py | 23 hcore = mol.intor_symmetric('int1e_kin') + mol.intor_symmetric('int1e_nuc')
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/dports/science/qmcpack/qmcpack-3.11.0/utils/afqmctools/afqmctools/utils/ |
H A D | pyscf_utils.py | 129 hcore = mol.intor_symmetric('int1e_nuc') 130 hcore += mol.intor_symmetric('int1e_kin') 132 hcore += mol.intor_symmetric('ECPScalar')
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lo/ |
H A D | vvo.py | 68 s = mol.intor_symmetric('int1e_ovlp') 123 s = mol.intor_symmetric('int1e_ovlp')
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H A D | iao.py | 73 s1 = mol.intor_symmetric('int1e_ovlp') 75 s2 = pmol.intor_symmetric('int1e_ovlp') 142 ovlpS = mol.intor_symmetric('int1e_ovlp')
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H A D | nao.py | 55 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')
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H A D | boys.py | 111 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')
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H A D | orth.py | 158 s0 = atm.intor_symmetric('int1e_ovlp') 302 s = mol.intor_symmetric('int1e_ovlp') 356 s = mol.intor_symmetric('int1e_ovlp_sph')
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/symm/ |
H A D | addons.py | 69 s = mol.intor_symmetric('int1e_ovlp') 142 s = mol.intor_symmetric('int1e_ovlp') 196 s = mol.intor_symmetric('int1e_ovlp')
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/ |
H A D | dhf.py | 171 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)
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H A D | addons.py | 334 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')
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/eph/ |
H A D | eph_fd.py | 83 … 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->
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/tools/ |
H A D | mo_mapping.py | 105 s = mol.intor_symmetric('int1e_ovlp')
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/dports/science/py-pyscf/pyscf-2.0.1/examples/local_orb/ |
H A D | 06-vvo_livvo_water_cubegen.py | 33 ovlpS = mol.intor_symmetric('int1e_ovlp')
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H A D | pmloc.py | 59 ova = mol.intor_symmetric("cint1e_ovlp_sph") 103 rmat = mol.intor_symmetric('cint1e_r_sph',3)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/ |
H A D | avas.py | 109 ovlp = mol.intor_symmetric('int1e_ovlp') 131 s2 = pmol.intor_symmetric('int1e_ovlp')[baslst][:,baslst]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mp/ |
H A D | mp2f12_slow.py | 44 s = cabs_mol.intor_symmetric('int1e_ovlp') 134 tPQ = cabs_mol.intor_symmetric('int1e_kin')
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/gto/test/ |
H A D | test_moleintor.py | 97 s = mol.intor_symmetric('int1e_ovlp_sph') 115 s1 = mol.intor_symmetric('int1e_ovlp_spinor')
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/dports/science/py-pyscf/pyscf-2.0.1/examples/mcscf/33-make_init_guess/ |
H A D | 18-dmet_cas_for_feporph.py | 45 s = mol.intor_symmetric('cint1e_ovlp_sph')
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/dports/science/py-pyscf/pyscf-2.0.1/examples/1-advanced/ |
H A D | 018-dmrg_casscf_for_feporph.py | 52 s = mol.intor_symmetric('cint1e_ovlp_sph')
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