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Searched refs:orb_occ (Results 1 – 4 of 4) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Ddft_plus_u.F224 LOGICAL, ALLOCATABLE, DIMENSION(:) :: orb_occ local
582 ALLOCATE (orb_occ(nsbsize))
600 orb_occ(:) = .FALSE.
610 IF (.NOT. orb_occ(lu + m + 1)) THEN
612 orb_occ(lu + m + 1) = .TRUE.
617 orb_occ(lu + orbitals(i) + 1) = .TRUE.
627 DEALLOCATE (orb_occ)
1199 ALLOCATE (orb_occ(nsbsize))
1221 orb_occ(:) = .FALSE.
1233 orb_occ(lu + m + 1) = .TRUE.
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Ddft_plus_u.F224 LOGICAL, ALLOCATABLE, DIMENSION(:) :: orb_occ local
582 ALLOCATE (orb_occ(nsbsize))
600 orb_occ(:) = .FALSE.
610 IF (.NOT. orb_occ(lu + m + 1)) THEN
612 orb_occ(lu + m + 1) = .TRUE.
617 orb_occ(lu + orbitals(i) + 1) = .TRUE.
627 DEALLOCATE (orb_occ)
1199 ALLOCATE (orb_occ(nsbsize))
1221 orb_occ(:) = .FALSE.
1233 orb_occ(lu + m + 1) = .TRUE.
[all …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lo/
H A Dpipek.py95 orb_occ = mf.mo_coeff[:,mf.mo_occ>0]
97 iao_coeff = iao.iao(mol, orb_occ)
/dports/science/luscus/luscus_0.8.6/
H A Dgv_notebook.c1629 double orb_occ, orb_energ; in luscus_gtk_select_orbital_from_list() local
1644 ORBITAL_OCC, &orb_occ, in luscus_gtk_select_orbital_from_list()
1646 … energy: %12.4f occ: %5.2f type: %s", orb_edit, orb_symm, orb_index, orb_energ, orb_occ, orb_type); in luscus_gtk_select_orbital_from_list()
2805 double orb_occ, orb_energ; in luscus_gtk_select_orbital_up() local
2828 ORBITAL_OCC, &orb_occ, in luscus_gtk_select_orbital_up()
2830 … energy: %12.4f occ: %5.2f type: %s", orb_edit, orb_symm, orb_index, orb_energ, orb_occ, orb_type); in luscus_gtk_select_orbital_up()
2845 double orb_occ, orb_energ; in luscus_gtk_select_orbital_down() local
2893 ORBITAL_OCC, &orb_occ, in luscus_gtk_select_orbital_down()
2895 … energy: %12.4f occ: %5.2f type: %s", orb_edit, orb_symm, orb_index, orb_energ, orb_occ, orb_type); in luscus_gtk_select_orbital_down()