| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/ |
| H A D | force_field_kind_types.F | 236 SUBROUTINE allocate_impr_kind_set(impr_kind_set, nkind) argument
238 TYPE(impr_kind_type), DIMENSION(:), POINTER :: impr_kind_set local
246 NULLIFY (impr_kind_set)
247 ALLOCATE (impr_kind_set(nkind))
249 impr_kind_set(ikind)%id_type = do_ff_undef
250 impr_kind_set(ikind)%k = 0.0_dp
251 impr_kind_set(ikind)%phi0 = 0.0_dp
252 impr_kind_set(ikind)%kind_number = ikind
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| H A D | molecule_kind_types.F | 168 TYPE(impr_kind_type), DIMENSION(:), POINTER :: impr_kind_set component
365 NULLIFY (molecule_kind_set(imolecule_kind)%impr_kind_set)
452 IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%impr_kind_set)) THEN
453 DO i = 1, SIZE(molecule_kind_set(imolecule_kind)%impr_kind_set)
456 DEALLOCATE (molecule_kind_set(imolecule_kind)%impr_kind_set)
578 ub_kind_set, impr_kind_set, opbend_kind_set, torsion_kind_set, & argument
620 POINTER :: impr_kind_set local
643 IF (PRESENT(impr_kind_set)) impr_kind_set => molecule_kind%impr_kind_set
869 ub_kind_set, torsion_kind_set, impr_kind_set, & argument
919 POINTER :: impr_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 | 236 SUBROUTINE allocate_impr_kind_set(impr_kind_set, nkind) argument
238 TYPE(impr_kind_type), DIMENSION(:), POINTER :: impr_kind_set local
246 NULLIFY (impr_kind_set)
247 ALLOCATE (impr_kind_set(nkind))
249 impr_kind_set(ikind)%id_type = do_ff_undef
250 impr_kind_set(ikind)%k = 0.0_dp
251 impr_kind_set(ikind)%phi0 = 0.0_dp
252 impr_kind_set(ikind)%kind_number = ikind
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| H A D | molecule_kind_types.F | 168 TYPE(impr_kind_type), DIMENSION(:), POINTER :: impr_kind_set component
365 NULLIFY (molecule_kind_set(imolecule_kind)%impr_kind_set)
452 IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%impr_kind_set)) THEN
453 DO i = 1, SIZE(molecule_kind_set(imolecule_kind)%impr_kind_set)
456 DEALLOCATE (molecule_kind_set(imolecule_kind)%impr_kind_set)
578 ub_kind_set, impr_kind_set, opbend_kind_set, torsion_kind_set, & argument
620 POINTER :: impr_kind_set local
643 IF (PRESENT(impr_kind_set)) impr_kind_set => molecule_kind%impr_kind_set
869 ub_kind_set, torsion_kind_set, impr_kind_set, & argument
919 POINTER :: impr_kind_set local
[all …]
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | force_fields_util.F | 1060 impr_kind_set=impr_kind_set, &
1064 SIZE(impr_list), SIZE(impr_kind_set)
1066 ALLOCATE (bad1(SIZE(impr_kind_set)))
1068 DO iimpr = 1, SIZE(impr_kind_set)
1070 IF (impr_kind_set(iimpr)%id_type == do_ff_undef) unsetme = .TRUE.
1083 counter = SIZE(impr_kind_set) - SUM(bad1)
1086 DO iimpr = 1, SIZE(impr_kind_set)
1089 new_impr_kind_set(counter) = impr_kind_set(iimpr)
1116 impr_kind_set=new_impr_kind_set, &
1123 DO iimpr = 1, SIZE(impr_kind_set)
[all …]
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| H A D | force_fields_all.F | 565 TYPE(impr_kind_type), DIMENSION(:), POINTER :: impr_kind_set local
642 NULLIFY (impr_kind_set)
643 CALL allocate_impr_kind_set(impr_kind_set, counter)
645 impr_list(j)%impr_kind => impr_kind_set(map_impr_kind(j))
648 impr_kind_set=impr_kind_set, impr_list=impr_list)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | force_fields_util.F | 1060 impr_kind_set=impr_kind_set, &
1064 SIZE(impr_list), SIZE(impr_kind_set)
1066 ALLOCATE (bad1(SIZE(impr_kind_set)))
1068 DO iimpr = 1, SIZE(impr_kind_set)
1070 IF (impr_kind_set(iimpr)%id_type == do_ff_undef) unsetme = .TRUE.
1083 counter = SIZE(impr_kind_set) - SUM(bad1)
1086 DO iimpr = 1, SIZE(impr_kind_set)
1089 new_impr_kind_set(counter) = impr_kind_set(iimpr)
1116 impr_kind_set=new_impr_kind_set, &
1123 DO iimpr = 1, SIZE(impr_kind_set)
[all …]
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| H A D | force_fields_all.F | 565 TYPE(impr_kind_type), DIMENSION(:), POINTER :: impr_kind_set local
642 NULLIFY (impr_kind_set)
643 CALL allocate_impr_kind_set(impr_kind_set, counter)
645 impr_list(j)%impr_kind => impr_kind_set(map_impr_kind(j))
648 impr_kind_set=impr_kind_set, impr_list=impr_list)
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