| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/ |
| H A D | force_field_kind_types.F | 261 SUBROUTINE allocate_opbend_kind_set(opbend_kind_set, nkind) argument
263 TYPE(opbend_kind_type), DIMENSION(:), POINTER :: opbend_kind_set local
271 NULLIFY (opbend_kind_set)
272 ALLOCATE (opbend_kind_set(nkind))
274 opbend_kind_set(ikind)%id_type = do_ff_undef
275 opbend_kind_set(ikind)%k = 0.0_dp
276 opbend_kind_set(ikind)%phi0 = 0.0_dp
277 opbend_kind_set(ikind)%kind_number = ikind
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| H A D | molecule_kind_types.F | 170 TYPE(opbend_kind_type), DIMENSION(:), POINTER :: opbend_kind_set component
367 NULLIFY (molecule_kind_set(imolecule_kind)%opbend_kind_set)
461 IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%opbend_kind_set)) THEN
462 DEALLOCATE (molecule_kind_set(imolecule_kind)%opbend_kind_set)
578 ub_kind_set, impr_kind_set, opbend_kind_set, torsion_kind_set, & argument
622 POINTER :: opbend_kind_set local
644 IF (PRESENT(opbend_kind_set)) opbend_kind_set => molecule_kind%opbend_kind_set
870 opbend_kind_set, nelectron, nsgf, & argument
921 POINTER :: opbend_kind_set local
975 IF (PRESENT(opbend_kind_set)) molecule_kind%opbend_kind_set => opbend_kind_set
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| /dports/science/cp2k-data/cp2k-7.1.0/src/subsys/ |
| H A D | force_field_kind_types.F | 261 SUBROUTINE allocate_opbend_kind_set(opbend_kind_set, nkind) argument
263 TYPE(opbend_kind_type), DIMENSION(:), POINTER :: opbend_kind_set local
271 NULLIFY (opbend_kind_set)
272 ALLOCATE (opbend_kind_set(nkind))
274 opbend_kind_set(ikind)%id_type = do_ff_undef
275 opbend_kind_set(ikind)%k = 0.0_dp
276 opbend_kind_set(ikind)%phi0 = 0.0_dp
277 opbend_kind_set(ikind)%kind_number = ikind
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| H A D | molecule_kind_types.F | 170 TYPE(opbend_kind_type), DIMENSION(:), POINTER :: opbend_kind_set component
367 NULLIFY (molecule_kind_set(imolecule_kind)%opbend_kind_set)
461 IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%opbend_kind_set)) THEN
462 DEALLOCATE (molecule_kind_set(imolecule_kind)%opbend_kind_set)
578 ub_kind_set, impr_kind_set, opbend_kind_set, torsion_kind_set, & argument
622 POINTER :: opbend_kind_set local
644 IF (PRESENT(opbend_kind_set)) opbend_kind_set => molecule_kind%opbend_kind_set
870 opbend_kind_set, nelectron, nsgf, & argument
921 POINTER :: opbend_kind_set local
975 IF (PRESENT(opbend_kind_set)) molecule_kind%opbend_kind_set => opbend_kind_set
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | force_fields_util.F | 522 TYPE(opbend_kind_type), DIMENSION(:), POINTER :: new_opbend_kind_set, opbend_kind_set local
1143 opbend_kind_set=opbend_kind_set, &
1147 SIZE(opbend_list), SIZE(opbend_kind_set)
1149 ALLOCATE (bad1(SIZE(opbend_kind_set)))
1151 DO iopbend = 1, SIZE(opbend_kind_set)
1153 IF (opbend_kind_set(iopbend)%id_type == do_ff_undef) unsetme = .TRUE.
1166 counter = SIZE(opbend_kind_set) - SUM(bad1)
1169 DO iopbend = 1, SIZE(opbend_kind_set)
1172 new_opbend_kind_set(counter) = opbend_kind_set(iopbend)
1199 opbend_kind_set=new_opbend_kind_set, &
[all …]
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| H A D | force_fields_all.F | 688 TYPE(opbend_kind_type), DIMENSION(:), POINTER :: opbend_kind_set local
763 NULLIFY (opbend_kind_set)
764 CALL allocate_opbend_kind_set(opbend_kind_set, counter)
766 opbend_list(j)%opbend_kind => opbend_kind_set(map_opbend_kind(j))
769 opbend_kind_set=opbend_kind_set, opbend_list=opbend_list)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | force_fields_util.F | 522 TYPE(opbend_kind_type), DIMENSION(:), POINTER :: new_opbend_kind_set, opbend_kind_set local
1143 opbend_kind_set=opbend_kind_set, &
1147 SIZE(opbend_list), SIZE(opbend_kind_set)
1149 ALLOCATE (bad1(SIZE(opbend_kind_set)))
1151 DO iopbend = 1, SIZE(opbend_kind_set)
1153 IF (opbend_kind_set(iopbend)%id_type == do_ff_undef) unsetme = .TRUE.
1166 counter = SIZE(opbend_kind_set) - SUM(bad1)
1169 DO iopbend = 1, SIZE(opbend_kind_set)
1172 new_opbend_kind_set(counter) = opbend_kind_set(iopbend)
1199 opbend_kind_set=new_opbend_kind_set, &
[all …]
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| H A D | force_fields_all.F | 688 TYPE(opbend_kind_type), DIMENSION(:), POINTER :: opbend_kind_set local
763 NULLIFY (opbend_kind_set)
764 CALL allocate_opbend_kind_set(opbend_kind_set, counter)
766 opbend_list(j)%opbend_kind => opbend_kind_set(map_opbend_kind(j))
769 opbend_kind_set=opbend_kind_set, opbend_list=opbend_list)
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