/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/ |
H A D | force_field_kind_types.F | 323 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)
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H A D | molecule_kind_types.F | 90 TYPE(torsion_kind_type), POINTER :: torsion_kind component
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/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/ |
H A D | force_field_kind_types.F | 323 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)
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H A D | molecule_kind_types.F | 90 TYPE(torsion_kind_type), POINTER :: torsion_kind component
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | force_fields_all.F | 1326 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 …]
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H A D | force_field_types.F | 68 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)
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H A D | fist_intra_force.F | 374 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), &
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H A D | force_fields_util.F | 979 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)
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H A D | force_fields_input.F | 391 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
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H A D | topology_connectivity_util.F | 894 NULLIFY (torsion_list(itorsion)%torsion_kind) 925 NULLIFY (torsion_list(itorsion)%torsion_kind)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | force_fields_all.F | 1326 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 …]
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H A D | force_field_types.F | 68 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)
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H A D | fist_intra_force.F | 374 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), &
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H A D | force_fields_util.F | 979 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)
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H A D | force_fields_input.F | 391 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
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H A D | topology_connectivity_util.F | 894 NULLIFY (torsion_list(itorsion)%torsion_kind) 925 NULLIFY (torsion_list(itorsion)%torsion_kind)
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