Searched refs:c_bond_a (Results 1 – 10 of 10) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | topology_connectivity_util.F | 361 IF (ASSOCIATED(conn_info%c_bond_a)) nvar2 = SIZE(conn_info%c_bond_a)
376 min_index = MIN(conn_info%c_bond_a(i), conn_info%c_bond_b(i))
430 min_index = MIN(conn_info%c_bond_a(jind), conn_info%c_bond_b(jind))
432 bond_list(ibond)%a = conn_info%c_bond_a(jind) - first + 1
444 conn_info%c_bond_a(jind), &
447 conn_info%c_bond_a(jind) - first + 1, &
646 IF (ASSOCIATED(conn_info%c_bond_a) .AND. ASSOCIATED(conn_info%ub_a)) THEN
1299 IF (ASSOCIATED(conn_info%c_bond_a)) THEN
1300 nbond_c = SIZE(conn_info%c_bond_a)
1301 CALL reallocate(conn_info%c_bond_a, 1, nbond_c*fac)
[all …]
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| H A D | topology_types.F | 58 INTEGER, POINTER :: c_bond_a(:), c_bond_b(:), c_bond_type(:) component
289 NULLIFY (topology%conn_info%c_bond_a)
513 IF (ASSOCIATED(topology%conn_info%c_bond_a)) THEN
514 DEALLOCATE (topology%conn_info%c_bond_a)
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| H A D | topology_gromos.F | 580 IF (ASSOCIATED(conn_info%c_bond_a)) i = SIZE(conn_info%c_bond_a)
592 CALL reallocate(conn_info%c_bond_a, 1, i)
595 conn_info%c_bond_a(i) = iatom
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| H A D | topology_psf.F | 445 IF (ASSOCIATED(conn_info%c_bond_a)) i = SIZE(conn_info%c_bond_a)
456 CALL reallocate(conn_info%c_bond_a, 1, i)
458 conn_info%c_bond_a(i) = iatom
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| H A D | topology_generate_util.F | 893 CALL reallocate(conn_info%c_bond_a, 1, 0)
905 CALL reallocate(conn_info%c_bond_a, 1, cbond)
907 conn_info%c_bond_a(cbond) = iatom
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | topology_connectivity_util.F | 361 IF (ASSOCIATED(conn_info%c_bond_a)) nvar2 = SIZE(conn_info%c_bond_a)
376 min_index = MIN(conn_info%c_bond_a(i), conn_info%c_bond_b(i))
430 min_index = MIN(conn_info%c_bond_a(jind), conn_info%c_bond_b(jind))
432 bond_list(ibond)%a = conn_info%c_bond_a(jind) - first + 1
444 conn_info%c_bond_a(jind), &
447 conn_info%c_bond_a(jind) - first + 1, &
646 IF (ASSOCIATED(conn_info%c_bond_a) .AND. ASSOCIATED(conn_info%ub_a)) THEN
1299 IF (ASSOCIATED(conn_info%c_bond_a)) THEN
1300 nbond_c = SIZE(conn_info%c_bond_a)
1301 CALL reallocate(conn_info%c_bond_a, 1, nbond_c*fac)
[all …]
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| H A D | topology_types.F | 58 INTEGER, POINTER :: c_bond_a(:), c_bond_b(:), c_bond_type(:) component
289 NULLIFY (topology%conn_info%c_bond_a)
513 IF (ASSOCIATED(topology%conn_info%c_bond_a)) THEN
514 DEALLOCATE (topology%conn_info%c_bond_a)
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| H A D | topology_psf.F | 445 IF (ASSOCIATED(conn_info%c_bond_a)) i = SIZE(conn_info%c_bond_a)
456 CALL reallocate(conn_info%c_bond_a, 1, i)
458 conn_info%c_bond_a(i) = iatom
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| H A D | topology_gromos.F | 580 IF (ASSOCIATED(conn_info%c_bond_a)) i = SIZE(conn_info%c_bond_a)
592 CALL reallocate(conn_info%c_bond_a, 1, i)
595 conn_info%c_bond_a(i) = iatom
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| H A D | topology_generate_util.F | 893 CALL reallocate(conn_info%c_bond_a, 1, 0)
905 CALL reallocate(conn_info%c_bond_a, 1, cbond)
907 conn_info%c_bond_a(cbond) = iatom
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