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Searched refs:torsion_kind (Results 1 – 16 of 16) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/
H A Dforce_field_kind_types.F323 SUBROUTINE torsion_kind_dealloc_ref(torsion_kind) argument
325 TYPE(torsion_kind_type), INTENT(INOUT) :: torsion_kind local
330 IF (ASSOCIATED(torsion_kind%k)) THEN
331 DEALLOCATE (torsion_kind%k)
333 IF (ASSOCIATED(torsion_kind%m)) THEN
334 DEALLOCATE (torsion_kind%m)
336 IF (ASSOCIATED(torsion_kind%phi0)) THEN
337 DEALLOCATE (torsion_kind%phi0)
H A Dmolecule_kind_types.F90 TYPE(torsion_kind_type), POINTER :: torsion_kind component
/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/
H A Dforce_field_kind_types.F323 SUBROUTINE torsion_kind_dealloc_ref(torsion_kind) argument
325 TYPE(torsion_kind_type), INTENT(INOUT) :: torsion_kind local
330 IF (ASSOCIATED(torsion_kind%k)) THEN
331 DEALLOCATE (torsion_kind%k)
333 IF (ASSOCIATED(torsion_kind%m)) THEN
334 DEALLOCATE (torsion_kind%m)
336 IF (ASSOCIATED(torsion_kind%phi0)) THEN
337 DEALLOCATE (torsion_kind%phi0)
H A Dmolecule_kind_types.F90 TYPE(torsion_kind_type), POINTER :: torsion_kind component
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dforce_fields_all.F1326 torsion_list(j)%torsion_kind%nmul = 1
1334 torsion_list(j)%torsion_kind%nmul = 1
1342 imul = torsion_list(j)%torsion_kind%nmul
1356 imul = torsion_list(j)%torsion_kind%nmul + 1
1364 torsion_list(j)%torsion_kind%nmul = imul
1387 torsion_list(j)%torsion_kind%nmul = imul
1405 imul = torsion_list(j)%torsion_kind%nmul + 1
1413 torsion_list(j)%torsion_kind%nmul = imul
1436 torsion_list(j)%torsion_kind%nmul = imul
1458 torsion_list(j)%torsion_kind%id_type = inp_info%torsion_kind(k)
[all …]
H A Dforce_field_types.F68 INTEGER, POINTER :: torsion_kind(:) component
407 NULLIFY (inp_info%torsion_kind)
853 IF (ASSOCIATED(inp_info%torsion_kind)) THEN
854 DEALLOCATE (inp_info%torsion_kind)
H A Dfist_intra_force.F374 DO imul = 1, torsion_list(itorsion)%torsion_kind%nmul
375 CALL force_torsions(torsion_list(itorsion)%torsion_kind%id_type, &
377 torsion_list(itorsion)%torsion_kind%k(imul), &
378 torsion_list(itorsion)%torsion_kind%phi0(imul), &
379 torsion_list(itorsion)%torsion_kind%m(imul), &
H A Dforce_fields_util.F979 torsion_list(i)%torsion_kind%kind_number == itorsion) THEN
1011 IF (torsion_list(itorsion)%torsion_kind%id_type == do_ff_undef) unsetme = .TRUE.
1023 newkind = torsion_list(itorsion)%torsion_kind%kind_number
1025 new_torsion_list(counter)%torsion_kind => new_torsion_kind_set(newkind)
H A Dforce_fields_input.F391 CALL reallocate(inp_info%torsion_kind, 1, ntors)
399 CALL read_torsions_section(inp_info%torsion_kind, inp_info%torsion_a, inp_info%torsion_b, &
1785 …SUBROUTINE read_torsions_section(torsion_kind, torsion_a, torsion_b, torsion_c, torsion_d, torsion… argument
1787 INTEGER, DIMENSION(:), POINTER :: torsion_kind local
1806 … CALL section_vals_val_get(section, "KIND", i_rep_section=isec, i_val=torsion_kind(start + isec))
1820 IF (torsion_kind(start + isec) .EQ. do_ff_opls) THEN
H A Dtopology_connectivity_util.F894 NULLIFY (torsion_list(itorsion)%torsion_kind)
925 NULLIFY (torsion_list(itorsion)%torsion_kind)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dforce_fields_all.F1326 torsion_list(j)%torsion_kind%nmul = 1
1334 torsion_list(j)%torsion_kind%nmul = 1
1342 imul = torsion_list(j)%torsion_kind%nmul
1356 imul = torsion_list(j)%torsion_kind%nmul + 1
1364 torsion_list(j)%torsion_kind%nmul = imul
1387 torsion_list(j)%torsion_kind%nmul = imul
1405 imul = torsion_list(j)%torsion_kind%nmul + 1
1413 torsion_list(j)%torsion_kind%nmul = imul
1436 torsion_list(j)%torsion_kind%nmul = imul
1458 torsion_list(j)%torsion_kind%id_type = inp_info%torsion_kind(k)
[all …]
H A Dforce_field_types.F68 INTEGER, POINTER :: torsion_kind(:) component
407 NULLIFY (inp_info%torsion_kind)
853 IF (ASSOCIATED(inp_info%torsion_kind)) THEN
854 DEALLOCATE (inp_info%torsion_kind)
H A Dfist_intra_force.F374 DO imul = 1, torsion_list(itorsion)%torsion_kind%nmul
375 CALL force_torsions(torsion_list(itorsion)%torsion_kind%id_type, &
377 torsion_list(itorsion)%torsion_kind%k(imul), &
378 torsion_list(itorsion)%torsion_kind%phi0(imul), &
379 torsion_list(itorsion)%torsion_kind%m(imul), &
H A Dforce_fields_util.F979 torsion_list(i)%torsion_kind%kind_number == itorsion) THEN
1011 IF (torsion_list(itorsion)%torsion_kind%id_type == do_ff_undef) unsetme = .TRUE.
1023 newkind = torsion_list(itorsion)%torsion_kind%kind_number
1025 new_torsion_list(counter)%torsion_kind => new_torsion_kind_set(newkind)
H A Dforce_fields_input.F391 CALL reallocate(inp_info%torsion_kind, 1, ntors)
399 CALL read_torsions_section(inp_info%torsion_kind, inp_info%torsion_a, inp_info%torsion_b, &
1785 …SUBROUTINE read_torsions_section(torsion_kind, torsion_a, torsion_b, torsion_c, torsion_d, torsion… argument
1787 INTEGER, DIMENSION(:), POINTER :: torsion_kind local
1806 … CALL section_vals_val_get(section, "KIND", i_rep_section=isec, i_val=torsion_kind(start + isec))
1820 IF (torsion_kind(start + isec) .EQ. do_ff_opls) THEN
H A Dtopology_connectivity_util.F894 NULLIFY (torsion_list(itorsion)%torsion_kind)
925 NULLIFY (torsion_list(itorsion)%torsion_kind)