Searched refs:onfo_a (Results 1 – 12 of 12) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | topology_psf.F | 484 CALL reallocate(conn_info%onfo_a, 1, nphi)
486 conn_info%onfo_a(1:) = conn_info%phi_a(1:)
506 IF (ANY(ex_bond_list(conn_info%onfo_a(ionfo))%array1 == conn_info%onfo_b(ionfo)) .OR. &
507 ANY(ex_bend_list(conn_info%onfo_a(ionfo))%array1 == conn_info%onfo_b(ionfo))) CYCLE
509 conn_info%onfo_a(nonfo) = conn_info%onfo_a(ionfo)
528 IF (ASSOCIATED(conn_info%onfo_a)) N = nonfo
529 CALL reorder_structure(ex_bond_list, conn_info%onfo_a, conn_info%onfo_b, N)
538 conn_info%onfo_a(nonfo) = I
547 CALL reallocate(conn_info%onfo_a, 1, nonfo)
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| H A D | topology_types.F | 57 INTEGER, POINTER :: onfo_a(:), onfo_b(:) component
287 NULLIFY (topology%conn_info%onfo_a)
507 IF (ASSOCIATED(topology%conn_info%onfo_a)) THEN
508 DEALLOCATE (topology%conn_info%onfo_a)
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| H A D | topology_coordinate_util.F | 532 IF (ASSOCIATED(conn_info%onfo_a)) THEN
533 N = SIZE(conn_info%onfo_a)
534 CALL reorder_structure(ex_onfo_list, conn_info%onfo_a, conn_info%onfo_b, N)
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| H A D | topology_gromos.F | 245 IF (ASSOCIATED(conn_info%onfo_a)) offset = SIZE(conn_info%onfo_a)
246 CALL reallocate(conn_info%onfo_a, 1, offset + ntype)
248 conn_info%onfo_a(offset + 1:offset + ntype) = index_now
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| H A D | topology_connectivity_util.F | 1314 IF (ASSOCIATED(conn_info%onfo_a)) THEN
1315 nonfo = SIZE(conn_info%onfo_a)
1316 CALL reallocate(conn_info%onfo_a, 1, nonfo*fac)
1374 conn_info%onfo_a(m + 1:m + nonfo) = conn_info%onfo_a(1:nonfo) + a
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| H A D | topology_generate_util.F | 2023 CALL reallocate(conn_info%onfo_a, 1, nphi)
2039 conn_info%onfo_a(ionfo) = atom_a
2045 CALL reallocate(conn_info%onfo_a, 1, ionfo)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | topology_psf.F | 484 CALL reallocate(conn_info%onfo_a, 1, nphi)
486 conn_info%onfo_a(1:) = conn_info%phi_a(1:)
506 IF (ANY(ex_bond_list(conn_info%onfo_a(ionfo))%array1 == conn_info%onfo_b(ionfo)) .OR. &
507 ANY(ex_bend_list(conn_info%onfo_a(ionfo))%array1 == conn_info%onfo_b(ionfo))) CYCLE
509 conn_info%onfo_a(nonfo) = conn_info%onfo_a(ionfo)
528 IF (ASSOCIATED(conn_info%onfo_a)) N = nonfo
529 CALL reorder_structure(ex_bond_list, conn_info%onfo_a, conn_info%onfo_b, N)
538 conn_info%onfo_a(nonfo) = I
547 CALL reallocate(conn_info%onfo_a, 1, nonfo)
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| H A D | topology_types.F | 57 INTEGER, POINTER :: onfo_a(:), onfo_b(:) component
287 NULLIFY (topology%conn_info%onfo_a)
507 IF (ASSOCIATED(topology%conn_info%onfo_a)) THEN
508 DEALLOCATE (topology%conn_info%onfo_a)
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| H A D | topology_coordinate_util.F | 532 IF (ASSOCIATED(conn_info%onfo_a)) THEN
533 N = SIZE(conn_info%onfo_a)
534 CALL reorder_structure(ex_onfo_list, conn_info%onfo_a, conn_info%onfo_b, N)
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| H A D | topology_gromos.F | 245 IF (ASSOCIATED(conn_info%onfo_a)) offset = SIZE(conn_info%onfo_a)
246 CALL reallocate(conn_info%onfo_a, 1, offset + ntype)
248 conn_info%onfo_a(offset + 1:offset + ntype) = index_now
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| H A D | topology_connectivity_util.F | 1314 IF (ASSOCIATED(conn_info%onfo_a)) THEN
1315 nonfo = SIZE(conn_info%onfo_a)
1316 CALL reallocate(conn_info%onfo_a, 1, nonfo*fac)
1374 conn_info%onfo_a(m + 1:m + nonfo) = conn_info%onfo_a(1:nonfo) + a
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| H A D | topology_generate_util.F | 2023 CALL reallocate(conn_info%onfo_a, 1, nphi)
2039 conn_info%onfo_a(ionfo) = atom_a
2045 CALL reallocate(conn_info%onfo_a, 1, ionfo)
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