| /dports/science/py-pyscf/pyscf-2.0.1/examples/fci/ |
| H A D | 14-density_matrix.py | 39 nelec_b = 4 variable
40 dm1 = cisolver.make_rdm1(fcivec, norb, (nelec_a,nelec_b))
45 dm1a, dm1b = cisolver.make_rdm1s(fcivec, norb, (nelec_a,nelec_b))
51 dm1, dm2 = cisolver.make_rdm12(fcivec, norb, (nelec_a,nelec_b))
83 nelec_b = 4 variable
84 dm1 = cisolver.trans_rdm1(fcivec0, fcivec1, norb, (nelec_a,nelec_b))
106 cisolver.trans_rdm12s(fcivec0, fcivec1, norb, (nelec_a,nelec_b))
125 (nelec_a,nelec_b))
132 (nelec_a,nelec_b))
146 (nelec_a,nelec_b))
[all …]
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | xc_adiabatic_methods.F | 66 INTEGER :: nelec_a, nelec_b, nelectron, nspins local
89 CALL get_mo_set(mo_set=mos(2)%mo_set, nelectron=nelec_b)
91 nelec_b = 0
93 nelectron = nelec_a + nelec_b
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| H A D | qs_mo_occupation.F | 70 REAL(KIND=dp) :: all_nelec, kTS, mu, nelec_a, nelec_b, & local
98 nelec_b = 0.0_dp
101 nelec_b = accurate_sum(occ_b(:))
102 all_nelec = nelec_a + nelec_b
142 nelec_b = accurate_sum(occ_b(:))
173 CALL set_mo_set(mo_set=mo_array(2)%mo_set, kTS=kTS/2.0_dp, mu=mu, n_el_f=nelec_b, &
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| H A D | almo_scf.F | 185 nelec_a, nelec_b, nmols, nspins, & local
300 nelec_b = nelec - nelec_a
316 IF (nelec_a .NE. nelec_b) THEN
321 almo_scf_env%nocc_of_domain(idomain, 2) = nelec_b
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| H A D | qs_ks_utils.F | 721 INTEGER :: i, nelec, nelec_a, nelec_b, nforce local
759 CALL get_mo_set(mo_set=mo_array(2)%mo_set, nelectron=nelec_b)
760 nelec = nelec_a + nelec_b
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | xc_adiabatic_methods.F | 66 INTEGER :: nelec_a, nelec_b, nelectron, nspins local
89 CALL get_mo_set(mo_set=mos(2)%mo_set, nelectron=nelec_b)
91 nelec_b = 0
93 nelectron = nelec_a + nelec_b
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| H A D | qs_mo_occupation.F | 70 REAL(KIND=dp) :: all_nelec, kTS, mu, nelec_a, nelec_b, & local
98 nelec_b = 0.0_dp
101 nelec_b = accurate_sum(occ_b(:))
102 all_nelec = nelec_a + nelec_b
142 nelec_b = accurate_sum(occ_b(:))
173 CALL set_mo_set(mo_set=mo_array(2)%mo_set, kTS=kTS/2.0_dp, mu=mu, n_el_f=nelec_b, &
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| H A D | almo_scf.F | 176 nelec_a, nelec_b, nmols, nspins, & local
289 nelec_b = nelec - nelec_a
305 IF (nelec_a .NE. nelec_b) THEN
310 almo_scf_env%nocc_of_domain(idomain, 2) = nelec_b
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| H A D | qs_ks_utils.F | 719 INTEGER :: i, nelec, nelec_a, nelec_b, nforce local
757 CALL get_mo_set(mo_set=mo_array(2)%mo_set, nelectron=nelec_b)
758 nelec = nelec_a + nelec_b
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/ |
| H A D | uhf.py | 515 nelec_b = numpy.zeros(mol.natm)
518 nelec_b[s[0]] += pop_b[i]
519 chg = mol.atom_charges() - (nelec_a + nelec_b)
523 ia, symb, chg[ia], nelec_a[ia], nelec_b[ia])
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/ |
| H A D | kuhf.py | 591 nelec_b = sum([mo_b[k].shape[1] for k in range(nkpts)])
592 ssxy = (nelec_a + nelec_b) * .5
596 ssz = (nelec_b-nelec_a)**2 * .25
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