| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/ |
| H A D | force_field_kind_types.F | 157 SUBROUTINE allocate_bond_kind_set(bond_kind_set, nkind) argument
159 TYPE(bond_kind_type), DIMENSION(:), POINTER :: bond_kind_set local
167 NULLIFY (bond_kind_set)
168 ALLOCATE (bond_kind_set(nkind))
170 bond_kind_set(ikind)%id_type = do_ff_undef
171 bond_kind_set(ikind)%k(:) = 0.0_dp
172 bond_kind_set(ikind)%r0 = 0.0_dp
173 bond_kind_set(ikind)%cs = 0.0_dp
174 bond_kind_set(ikind)%kind_number = ikind
308 SUBROUTINE deallocate_bond_kind_set(bond_kind_set) argument
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| H A D | molecule_kind_types.F | 160 TYPE(bond_kind_type), DIMENSION(:), POINTER :: bond_kind_set component
375 NULLIFY (molecule_kind_set(imolecule_kind)%bond_kind_set)
464 IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%bond_kind_set)) THEN
465 DEALLOCATE (molecule_kind_set(imolecule_kind)%bond_kind_set)
577 bond_kind_set, bend_kind_set, & argument
614 POINTER :: bond_kind_set local
640 IF (PRESENT(bond_kind_set)) bond_kind_set => molecule_kind%bond_kind_set
868 nvsite_restraint, bond_kind_set, bend_kind_set, & argument
911 POINTER :: bond_kind_set local
970 IF (PRESENT(bond_kind_set)) molecule_kind%bond_kind_set => bond_kind_set
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| /dports/science/cp2k-data/cp2k-7.1.0/src/subsys/ |
| H A D | force_field_kind_types.F | 157 SUBROUTINE allocate_bond_kind_set(bond_kind_set, nkind) argument
159 TYPE(bond_kind_type), DIMENSION(:), POINTER :: bond_kind_set local
167 NULLIFY (bond_kind_set)
168 ALLOCATE (bond_kind_set(nkind))
170 bond_kind_set(ikind)%id_type = do_ff_undef
171 bond_kind_set(ikind)%k(:) = 0.0_dp
172 bond_kind_set(ikind)%r0 = 0.0_dp
173 bond_kind_set(ikind)%cs = 0.0_dp
174 bond_kind_set(ikind)%kind_number = ikind
308 SUBROUTINE deallocate_bond_kind_set(bond_kind_set) argument
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| H A D | molecule_kind_types.F | 160 TYPE(bond_kind_type), DIMENSION(:), POINTER :: bond_kind_set component
375 NULLIFY (molecule_kind_set(imolecule_kind)%bond_kind_set)
464 IF (ASSOCIATED(molecule_kind_set(imolecule_kind)%bond_kind_set)) THEN
465 DEALLOCATE (molecule_kind_set(imolecule_kind)%bond_kind_set)
577 bond_kind_set, bend_kind_set, & argument
614 POINTER :: bond_kind_set local
640 IF (PRESENT(bond_kind_set)) bond_kind_set => molecule_kind%bond_kind_set
868 nvsite_restraint, bond_kind_set, bend_kind_set, & argument
911 POINTER :: bond_kind_set local
970 IF (PRESENT(bond_kind_set)) molecule_kind%bond_kind_set => bond_kind_set
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | force_fields_util.F | 512 TYPE(bond_kind_type), DIMENSION(:), POINTER :: bond_kind_set, new_bond_kind_set local
713 bond_kind_set=bond_kind_set, &
717 SIZE(bond_list), SIZE(bond_kind_set)
720 ALLOCATE (bad1(SIZE(bond_kind_set)))
722 DO ibond = 1, SIZE(bond_kind_set)
724 IF (bond_kind_set(ibond)%id_type == do_ff_undef) unsetme = .TRUE.
737 counter = SIZE(bond_kind_set) - SUM(bad1)
740 DO ibond = 1, SIZE(bond_kind_set)
743 new_bond_kind_set(counter) = bond_kind_set(ibond)
770 bond_kind_set=new_bond_kind_set, &
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| H A D | force_fields_all.F | 143 TYPE(bond_kind_type), DIMENSION(:), POINTER :: bond_kind_set local
200 NULLIFY (bond_kind_set)
201 CALL allocate_bond_kind_set(bond_kind_set, counter)
203 bond_list(j)%bond_kind => bond_kind_set(map_bond_kind(j))
206 bond_kind_set=bond_kind_set, bond_list=bond_list)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | force_fields_util.F | 512 TYPE(bond_kind_type), DIMENSION(:), POINTER :: bond_kind_set, new_bond_kind_set local
713 bond_kind_set=bond_kind_set, &
717 SIZE(bond_list), SIZE(bond_kind_set)
720 ALLOCATE (bad1(SIZE(bond_kind_set)))
722 DO ibond = 1, SIZE(bond_kind_set)
724 IF (bond_kind_set(ibond)%id_type == do_ff_undef) unsetme = .TRUE.
737 counter = SIZE(bond_kind_set) - SUM(bad1)
740 DO ibond = 1, SIZE(bond_kind_set)
743 new_bond_kind_set(counter) = bond_kind_set(ibond)
770 bond_kind_set=new_bond_kind_set, &
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| H A D | force_fields_all.F | 143 TYPE(bond_kind_type), DIMENSION(:), POINTER :: bond_kind_set local
200 NULLIFY (bond_kind_set)
201 CALL allocate_bond_kind_set(bond_kind_set, counter)
203 bond_list(j)%bond_kind => bond_kind_set(map_bond_kind(j))
206 bond_kind_set=bond_kind_set, bond_list=bond_list)
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