Searched refs:idx_to_nb (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | xas_tdp_atom.F | 679 SUBROUTINE get_exat_ri_sinv(ri_sinv, whole_s, neighbors, idx_to_nb, basis_set_ri, qs_env) argument
682 INTEGER, DIMENSION(:), INTENT(IN) :: neighbors, idx_to_nb local
782 inb = idx_to_nb(iat)
783 jnb = idx_to_nb(jat)
869 INTEGER, ALLOCATABLE, DIMENSION(:) :: blk_size_orb, blk_size_ri, idx_to_nb, & local
980 ALLOCATE (idx_to_nb(natom))
981 idx_to_nb = 0
983 idx_to_nb(neighbors(inb)) = inb
1025 CALL get_exat_ri_sinv(ri_sinv, ri_mats, neighbors, idx_to_nb, basis_set_ri, qs_env)
1046 inb = idx_to_nb(katom)
[all …]
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | xas_tdp_atom.F | 677 SUBROUTINE get_exat_ri_sinv(ri_sinv, whole_s, neighbors, idx_to_nb, basis_set_ri, qs_env) argument
680 INTEGER, DIMENSION(:), INTENT(IN) :: neighbors, idx_to_nb local
780 inb = idx_to_nb(iat)
781 jnb = idx_to_nb(jat)
865 INTEGER, ALLOCATABLE, DIMENSION(:) :: idx_to_nb, neighbors, nsgf local
1039 ALLOCATE (idx_to_nb(natom))
1040 idx_to_nb = 0
1042 idx_to_nb(neighbors(inb)) = inb
1047 CALL get_exat_ri_sinv(ri_sinv, ri_mats, neighbors, idx_to_nb, basis_set_ri, qs_env)
1066 inb = idx_to_nb(katom)
[all …]
|