/dports/science/py-pyscf/pyscf-2.0.1/examples/mcscf/ |
H A D | 23-local_spin.py | 41 ss = fci.spin_op.local_spin(mc.ci, ncas, nelec, mocas, mf.get_ovlp(), 68 ss = fci.spin_op.local_spin(mc.ci, ncas, nelec, mocas, mf.get_ovlp(), 98 ss = fci.spin_op.local_spin(mc.ci, ncas, nelec, mocas, mf.get_ovlp(), 102 ss = fci.spin_op.local_spin(mc.ci, ncas, nelec, mocas, mf.get_ovlp(), 106 ss = fci.spin_op.local_spin(mc.ci, ncas, nelec, mocas, mf.get_ovlp(), 137 ss = fci.spin_op.local_spin(mc.ci, ncas, nelec, mocas, mf.get_ovlp(), 141 ss = fci.spin_op.local_spin(mc.ci, ncas, nelec, mocas, mf.get_ovlp(), 145 ss = fci.spin_op.local_spin(mc.ci, ncas, nelec, mocas, mf.get_ovlp(), 160 ss = fci.spin_op.local_spin(mc.ci, ncas, nelec, mocas, mf.get_ovlp(), 164 ss = fci.spin_op.local_spin(mc.ci, ncas, nelec, mocas, mf.get_ovlp(), [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/test/ |
H A D | test_scfint.py | 63 def get_ovlp(cell, kpt=np.zeros(3)): 92 s0 = get_ovlp(cell) 93 s1 = scfint.get_ovlp(cell) 97 s0 = get_ovlp(cell, kpt=k) 98 s1 = scfint.get_ovlp(cell, kpt=k)
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H A D | test_band.py | 46 ovlp = mf.get_ovlp(kpt=kpt) 59 s1 = kmf.get_ovlp(kpts=kpts_band)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/test/ |
H A D | test_gen_grid.py | 26 def get_ovlp(cell, grids=None): function 54 s1 = get_ovlp(cell, grids) 76 s1 = get_ovlp(cell, grids) 97 s1 = get_ovlp(cell, grids) 119 s1 = get_ovlp(cell, grids)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/test/ |
H A D | test_addons.py | 393 mfr_prg.get_ovlp ().dot (mfr.mo_coeff)) 396 s1 = reduce(numpy.dot, (mo1.T, mfr_prg.get_ovlp(), mo1)) 403 s1 = reduce(numpy.dot, (mo1.T, mfr_prb.get_ovlp(), mo1)) 411 s1 = reduce(numpy.dot, (mo1.T, mfu_prg.get_ovlp(), mo1)) 419 s1 = reduce(numpy.dot, (mo1.T, mfr_prg.get_ovlp(), mo1)) 424 mfr_prg.get_ovlp ().dot (mfr.mo_coeff)) 434 s1 = reduce(numpy.dot, (mo1.T, mfr_prg.get_ovlp(), mo1)) 439 mfr_prg.get_ovlp ().dot (mfr.mo_coeff)) 449 s1 = reduce(numpy.dot, (mo1.T, mfr_prg.get_ovlp(), mo1)) 462 s0 = mfu_prg.get_ovlp () [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/ |
H A D | uhf.py | 94 s = hf.get_ovlp(mol) 231 if s1e is None: s1e = mf.get_ovlp() 465 ovlp_ao = mf.get_ovlp() 500 if s is None: s = hf.get_ovlp(mol) 546 if s is None: s = hf.get_ovlp(mol) 578 if s is None: s = hf.get_ovlp(mol) 596 if s is None: s = hf.get_ovlp(mol) 839 s1e = self.get_ovlp(mol) 894 if s is None: s = self.get_ovlp(mol) 925 s = self.get_ovlp() [all …]
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H A D | ghf_symm.py | 47 ovlp_ao = mf.get_ovlp() 173 orbsym = self.get_orbsym(mo_coeff, self.get_ovlp()) 187 orbsym = self.get_orbsym(mo_coeff, self.get_ovlp()) 231 ss, s = self.spin_square(mo_coeff[:,mo_occ>0], self.get_ovlp()) 242 orbsym = self.get_orbsym(self.mo_coeff, self.get_ovlp()) 267 if s is None: s = self.get_ovlp() 276 s = self.get_ovlp()
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H A D | hf_symm.py | 60 ovlp_ao = mf.get_ovlp() 179 s = mf.get_ovlp() 392 orbsym = self.get_orbsym(mo_coeff, self.get_ovlp()) 406 orbsym = self.get_orbsym(mo_coeff, self.get_ovlp()) 481 if s is None: s = self.get_ovlp() 488 s = self.get_ovlp() 599 orbsym = self.get_orbsym(mo_coeff, self.get_ovlp()) 737 ovlp_ao = self.get_ovlp() 830 s = self.get_ovlp() 847 s = self.get_ovlp() [all …]
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H A D | ghf.py | 68 s = hf.get_ovlp(mol) 167 ss, s = mf.spin_square(mo_coeff[:,mo_occ>0], mf.get_ovlp()) 298 ovlp_ao = mf.get_ovlp() 398 def get_ovlp(self, mol=None): member in GHF 400 s = hf.get_ovlp(mol) 476 if s is None: s = self.get_ovlp(mol) 483 if s is None: s = self.get_ovlp(mol) 490 if s is None: s = self.get_ovlp() 495 if ovlp is None: ovlp = self.get_ovlp()
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H A D | uhf_symm.py | 49 ovlp_ao = mf.get_ovlp() 55 ovlp_ao = mf.get_ovlp() 208 s = mf.get_ovlp() 365 orbsyma, orbsymb = self.get_orbsym(mo_coeff, self.get_ovlp()) 382 orbsyma, orbsymb = self.get_orbsym(mo_coeff, self.get_ovlp()) 462 ovlp_ao = self.get_ovlp() 486 orbsyma, orbsymb = self.get_orbsym(self.mo_coeff, self.get_ovlp()) 506 if s is None: s = self.get_ovlp() 513 s = self.get_ovlp() 531 s1e = self.get_ovlp(self.mol)
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H A D | dhf.py | 116 s = mf.get_ovlp() 181 def get_ovlp(mol): function 243 s = get_ovlp(mol) 325 pop_chg = mf.mulliken_pop(mol, dm, mf.get_ovlp(), log) 339 if s is None: s = get_ovlp(mol) 457 @lib.with_doc(get_ovlp.__doc__) 458 def get_ovlp(self, mol=None): member in DHF 461 return get_ovlp(mol) 625 if s is None: s = self.get_ovlp(mol) 667 s1e = self.get_ovlp(self.mol)
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H A D | hf.py | 134 s1e = mf.get_ovlp(mol) 327 def get_ovlp(mol): function 565 S = get_ovlp(mol) 898 if s1e is None: s1e = mf.get_ovlp() 989 ovlp_ao = mf.get_ovlp() 1050 if s is None: s = get_ovlp(mol) 1105 if s is None: s = get_ovlp(mol) 1502 def get_ovlp(self, mol=None): member in SCF 1504 return get_ovlp(mol) 1548 s1e = self.get_ovlp(mol) [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lo/test/ |
H A D | test_vvo.py | 39 s_b = reduce(numpy.dot, (b.T, mf.get_ovlp(), b)) 49 s_b = reduce(numpy.dot, (b.T, mf.get_ovlp(), b)) 56 s_b = reduce(numpy.dot, (b.T, mf.get_ovlp(), b))
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H A D | test_nao.py | 53 s = mf.get_ovlp() 60 s = mf1.get_ovlp()
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H A D | test_ibo.py | 38 s_b = reduce(numpy.dot, (b.T, mf.get_ovlp(), b)) 45 s_b = reduce(numpy.dot, (b.T, mf.get_ovlp(), b))
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/dports/science/py-pyscf/pyscf-2.0.1/examples/scf/ |
H A D | 41-hf_with_given_densityfit_ints.py | 38 mf.get_ovlp = lambda *args: mol.intor('cint1e_ovlp_sph') 54 mf.get_ovlp = lambda *args: mol.intor('cint1e_ovlp_sph')
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H A D | 11-linear_dep.py | 32 print('condition number', numpy.linalg.cond(mf.get_ovlp()))
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/dports/science/py-pyscf/pyscf-2.0.1/examples/local_orb/ |
H A D | 02-pop_with_iao.py | 24 a = lo.vec_lowdin(a, mf.get_ovlp()) 27 mo_occ = reduce(numpy.dot, (a.T, mf.get_ovlp(), mo_occ))
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H A D | 05-ibo_periodic_diamond_cubegen.py | 43 a = lo.vec_lowdin(a, mf.get_ovlp()) 59 mo_occ = reduce(numpy.dot, (a.T, mf.get_ovlp(), mo_occ))
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H A D | 04-ibo_benzene_cubegen.py | 35 a = lo.vec_lowdin(a, mf.get_ovlp()) 57 mo_occ = reduce(numpy.dot, (a.T, mf.get_ovlp(), mo_occ))
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/ |
H A D | cdft.py | 94 mo_occ = reduce(numpy.dot, (a.T, mf.get_ovlp(), mo_occ)) 138 a = lo.vec_lowdin(a, mf.get_ovlp())
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/ |
H A D | khf.py | 51 def get_ovlp(mf, cell=None, kpts=None): function 162 if s_kpts is None: s_kpts = mf.get_ovlp() 289 ovlp_ao = mf.get_ovlp() 307 s = get_ovlp(cell) 589 ne = np.einsum('kij,kji->', dm_kpts, self.get_ovlp(cell)).real 612 get_ovlp = get_ovlp variable in KSCF 717 s1e = self.get_ovlp(cell, kpts_band) 742 if s is None: s = self.get_ovlp(cell)
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H A D | ghf.py | 78 def get_ovlp(self, cell=None, kpt=None): member in GHF 79 s = pbchf.SCF.get_ovlp(self, cell, kpt)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/ |
H A D | dhf.py | 37 s1 = mf_grad.get_ovlp(mol) 89 def get_ovlp(mol): function 156 def get_ovlp(self, mol=None): member in GradientsMixin 158 return get_ovlp(mol)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/fci/test/ |
H A D | test_spin_op.py | 155 ss = fci.spin_op.spin_square(ci0, norb, nelec, m.mo_coeff, m.get_ovlp()) 158 ss = fci.spin_op.local_spin(ci0, norb, nelec, m.mo_coeff, m.get_ovlp(), range(5)) 161 ss = fci.spin_op.local_spin(ci0, norb, nelec, m.mo_coeff, m.get_ovlp(), range(5,10))
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