Searched refs:orb_occ (Results 1 – 4 of 4) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | dft_plus_u.F | 224 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 D | dft_plus_u.F | 224 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 D | pipek.py | 95 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 D | gv_notebook.c | 1629 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()
|