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Searched refs:position_vecs (Results 1 – 10 of 10) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_cdft_types.F66 position_vecs, & component
312 IF (ALLOCATED(becke_control%vector_buffer%position_vecs)) &
313 DEALLOCATE (becke_control%vector_buffer%position_vecs)
H A Dqs_cdft_methods.F204 ALLOCATE (becke_control%vector_buffer%position_vecs(3, natom))
220 becke_control%vector_buffer%position_vecs(:, iatom) = r(:)
221 … IF (iatom == 1 .AND. jatom == natom) becke_control%vector_buffer%position_vecs(:, jatom) = r1(:)
337 r = becke_control%vector_buffer%position_vecs(:, iatom)
371 r1 = becke_control%vector_buffer%position_vecs(:, jatom)
578 DEALLOCATE (becke_control%vector_buffer%position_vecs)
H A Dqs_cdft_utils.F220 ALLOCATE (becke_control%vector_buffer%position_vecs(3, natom))
238 becke_control%vector_buffer%position_vecs(:, iatom) = r(:)
239 … IF (iatom == 1 .AND. jatom == natom) becke_control%vector_buffer%position_vecs(:, jatom) = r1(:)
374 ra(:) = becke_control%vector_buffer%position_vecs(:, atom_a) + cell_v(:)/2._dp
H A Dmixed_cdft_methods.F2260 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: position_vecs, R12 local
2274 R12, position_vecs, pair_dist_vecs, &
2278 position_vecs, pair_dist_vecs, &
2312 INTENT(out) :: R12, position_vecs local
2436 ALLOCATE (position_vecs(3, natom))
2452 position_vecs(:, iatom) = r(:)
2595 ra(:) = position_vecs(:, atom_a) + cell_v(:)/2._dp
3541 INTENT(INOUT) :: R12, position_vecs local
3928 r = position_vecs(:, iatom)
3957 r1 = position_vecs(:, jatom)
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_cdft_types.F66 position_vecs, & component
312 IF (ALLOCATED(becke_control%vector_buffer%position_vecs)) &
313 DEALLOCATE (becke_control%vector_buffer%position_vecs)
H A Dqs_cdft_methods.F203 ALLOCATE (becke_control%vector_buffer%position_vecs(3, natom))
219 becke_control%vector_buffer%position_vecs(:, iatom) = r(:)
220 … IF (iatom == 1 .AND. jatom == natom) becke_control%vector_buffer%position_vecs(:, jatom) = r1(:)
336 r = becke_control%vector_buffer%position_vecs(:, iatom)
370 r1 = becke_control%vector_buffer%position_vecs(:, jatom)
577 DEALLOCATE (becke_control%vector_buffer%position_vecs)
H A Dqs_cdft_utils.F219 ALLOCATE (becke_control%vector_buffer%position_vecs(3, natom))
237 becke_control%vector_buffer%position_vecs(:, iatom) = r(:)
238 … IF (iatom == 1 .AND. jatom == natom) becke_control%vector_buffer%position_vecs(:, jatom) = r1(:)
373 ra(:) = becke_control%vector_buffer%position_vecs(:, atom_a) + cell_v(:)/2._dp
H A Dmixed_cdft_methods.F2259 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: position_vecs, R12 local
2273 R12, position_vecs, pair_dist_vecs, &
2277 position_vecs, pair_dist_vecs, &
2311 INTENT(out) :: R12, position_vecs local
2435 ALLOCATE (position_vecs(3, natom))
2451 position_vecs(:, iatom) = r(:)
2594 ra(:) = position_vecs(:, atom_a) + cell_v(:)/2._dp
3533 INTENT(INOUT) :: R12, position_vecs local
3920 r = position_vecs(:, iatom)
3949 r1 = position_vecs(:, jatom)
[all …]
/dports/astro/gpsbabel14/gpsbabel-1.4.4/
H A Dfilter_vecs.c34 extern filter_vecs_t position_vecs;
90 &position_vecs,
H A Dposition.c224 filter_vecs_t position_vecs = { variable