Searched refs:position_vecs (Results 1 – 10 of 10) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_cdft_types.F | 66 position_vecs, & component 312 IF (ALLOCATED(becke_control%vector_buffer%position_vecs)) & 313 DEALLOCATE (becke_control%vector_buffer%position_vecs)
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H A D | qs_cdft_methods.F | 204 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)
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H A D | qs_cdft_utils.F | 220 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
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H A D | mixed_cdft_methods.F | 2260 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 …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_cdft_types.F | 66 position_vecs, & component 312 IF (ALLOCATED(becke_control%vector_buffer%position_vecs)) & 313 DEALLOCATE (becke_control%vector_buffer%position_vecs)
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H A D | qs_cdft_methods.F | 203 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)
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H A D | qs_cdft_utils.F | 219 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
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H A D | mixed_cdft_methods.F | 2259 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 …]
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/dports/astro/gpsbabel14/gpsbabel-1.4.4/ |
H A D | filter_vecs.c | 34 extern filter_vecs_t position_vecs; 90 &position_vecs,
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H A D | position.c | 224 filter_vecs_t position_vecs = { variable
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