| /dports/science/py-pyscf/pyscf-2.0.1/examples/fci/ |
| H A D | 14-density_matrix.py | 38 nelec_a = 6 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))
82 nelec_a = 6 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
86 CALL get_mo_set(mo_set=mos(1)%mo_set, nelectron=nelec_a)
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
97 nelec_a = 0.0_dp
100 nelec_a = accurate_sum(occ_a(:))
102 all_nelec = nelec_a + nelec_b
141 nelec_a = accurate_sum(occ_a(:))
171 CALL set_mo_set(mo_set=mo_array(1)%mo_set, kTS=kTS/2.0_dp, mu=mu, n_el_f=nelec_a, &
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| H A D | almo_scf.F | 185 nelec_a, nelec_b, nmols, nspins, & local
299 nelec_a = (nelec + multip - 1)/2
300 nelec_b = nelec - nelec_a
315 almo_scf_env%nocc_of_domain(idomain, 1) = nelec_a
316 IF (nelec_a .NE. nelec_b) THEN
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| H A D | qs_ks_utils.F | 721 INTEGER :: i, nelec, nelec_a, nelec_b, nforce local
758 CALL get_mo_set(mo_set=mo_array(1)%mo_set, nelectron=nelec_a)
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
86 CALL get_mo_set(mo_set=mos(1)%mo_set, nelectron=nelec_a)
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
97 nelec_a = 0.0_dp
100 nelec_a = accurate_sum(occ_a(:))
102 all_nelec = nelec_a + nelec_b
141 nelec_a = accurate_sum(occ_a(:))
171 CALL set_mo_set(mo_set=mo_array(1)%mo_set, kTS=kTS/2.0_dp, mu=mu, n_el_f=nelec_a, &
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| H A D | almo_scf.F | 176 nelec_a, nelec_b, nmols, nspins, & local
288 nelec_a = (nelec + multip - 1)/2
289 nelec_b = nelec - nelec_a
304 almo_scf_env%nocc_of_domain(idomain, 1) = nelec_a
305 IF (nelec_a .NE. nelec_b) THEN
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| H A D | qs_ks_utils.F | 719 INTEGER :: i, nelec, nelec_a, nelec_b, nforce local
756 CALL get_mo_set(mo_set=mo_array(1)%mo_set, nelectron=nelec_a)
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 | 514 nelec_a = numpy.zeros(mol.natm)
517 nelec_a[s[0]] += pop_a[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 | 590 nelec_a = sum([mo_a[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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