| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/ |
| H A D | force_field_kind_types.F | 183 SUBROUTINE allocate_torsion_kind_set(torsion_kind_set, nkind) argument
185 TYPE(torsion_kind_type), DIMENSION(:), POINTER :: torsion_kind_set local
193 NULLIFY (torsion_kind_set)
194 ALLOCATE (torsion_kind_set(nkind))
197 torsion_kind_set(ikind)%id_type = do_ff_undef
198 torsion_kind_set(ikind)%nmul = 0
199 NULLIFY (torsion_kind_set(ikind)%k)
200 NULLIFY (torsion_kind_set(ikind)%m)
201 NULLIFY (torsion_kind_set(ikind)%phi0)
202 torsion_kind_set(ikind)%kind_number = ikind
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| H A D | molecule_kind_types.F | 166 TYPE(torsion_kind_type), DIMENSION(:), POINTER :: torsion_kind_set component
377 NULLIFY (molecule_kind_set(imolecule_kind)%torsion_kind_set)
488 IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%torsion_kind_set)) THEN
489 DO i = 1, SIZE(molecule_kind_set(imolecule_kind)%torsion_kind_set)
492 DEALLOCATE (molecule_kind_set(imolecule_kind)%torsion_kind_set)
578 ub_kind_set, impr_kind_set, opbend_kind_set, torsion_kind_set, & argument
624 POINTER :: torsion_kind_set local
645 IF (PRESENT(torsion_kind_set)) torsion_kind_set => molecule_kind%torsion_kind_set
869 ub_kind_set, torsion_kind_set, impr_kind_set, & argument
917 POINTER :: torsion_kind_set local
[all …]
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| /dports/science/cp2k-data/cp2k-7.1.0/src/subsys/ |
| H A D | force_field_kind_types.F | 183 SUBROUTINE allocate_torsion_kind_set(torsion_kind_set, nkind) argument
185 TYPE(torsion_kind_type), DIMENSION(:), POINTER :: torsion_kind_set local
193 NULLIFY (torsion_kind_set)
194 ALLOCATE (torsion_kind_set(nkind))
197 torsion_kind_set(ikind)%id_type = do_ff_undef
198 torsion_kind_set(ikind)%nmul = 0
199 NULLIFY (torsion_kind_set(ikind)%k)
200 NULLIFY (torsion_kind_set(ikind)%m)
201 NULLIFY (torsion_kind_set(ikind)%phi0)
202 torsion_kind_set(ikind)%kind_number = ikind
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| H A D | molecule_kind_types.F | 166 TYPE(torsion_kind_type), DIMENSION(:), POINTER :: torsion_kind_set component
377 NULLIFY (molecule_kind_set(imolecule_kind)%torsion_kind_set)
488 IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%torsion_kind_set)) THEN
489 DO i = 1, SIZE(molecule_kind_set(imolecule_kind)%torsion_kind_set)
492 DEALLOCATE (molecule_kind_set(imolecule_kind)%torsion_kind_set)
578 ub_kind_set, impr_kind_set, opbend_kind_set, torsion_kind_set, & argument
624 POINTER :: torsion_kind_set local
645 IF (PRESENT(torsion_kind_set)) torsion_kind_set => molecule_kind%torsion_kind_set
869 ub_kind_set, torsion_kind_set, impr_kind_set, & argument
917 POINTER :: torsion_kind_set local
[all …]
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | force_fields_util.F | 963 torsion_kind_set=torsion_kind_set, &
967 SIZE(torsion_list), SIZE(torsion_kind_set)
971 ALLOCATE (bad1(SIZE(torsion_kind_set)))
973 DO itorsion = 1, SIZE(torsion_kind_set)
988 counter = SIZE(torsion_kind_set) - SUM(bad1)
991 DO itorsion = 1, SIZE(torsion_kind_set)
995 i = SIZE(torsion_kind_set(itorsion)%m)
996 j = SIZE(torsion_kind_set(itorsion)%k)
997 k = SIZE(torsion_kind_set(itorsion)%phi0)
1037 DO itorsion = 1, SIZE(torsion_kind_set)
[all …]
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| H A D | force_fields_all.F | 448 TYPE(torsion_kind_type), DIMENSION(:), POINTER :: torsion_kind_set local
523 NULLIFY (torsion_kind_set)
524 CALL allocate_torsion_kind_set(torsion_kind_set, counter)
526 torsion_list(j)%torsion_kind => torsion_kind_set(map_torsion_kind(j))
529 torsion_kind_set=torsion_kind_set, torsion_list=torsion_list)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | force_fields_util.F | 963 torsion_kind_set=torsion_kind_set, &
967 SIZE(torsion_list), SIZE(torsion_kind_set)
971 ALLOCATE (bad1(SIZE(torsion_kind_set)))
973 DO itorsion = 1, SIZE(torsion_kind_set)
988 counter = SIZE(torsion_kind_set) - SUM(bad1)
991 DO itorsion = 1, SIZE(torsion_kind_set)
995 i = SIZE(torsion_kind_set(itorsion)%m)
996 j = SIZE(torsion_kind_set(itorsion)%k)
997 k = SIZE(torsion_kind_set(itorsion)%phi0)
1037 DO itorsion = 1, SIZE(torsion_kind_set)
[all …]
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| H A D | force_fields_all.F | 448 TYPE(torsion_kind_type), DIMENSION(:), POINTER :: torsion_kind_set local
523 NULLIFY (torsion_kind_set)
524 CALL allocate_torsion_kind_set(torsion_kind_set, counter)
526 torsion_list(j)%torsion_kind => torsion_kind_set(map_torsion_kind(j))
529 torsion_kind_set=torsion_kind_set, torsion_list=torsion_list)
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