Home
last modified time | relevance | path

Searched refs:opbend_kind (Results 1 – 14 of 14) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dforce_field_types.F83 INTEGER, POINTER :: opbend_kind(:) component
422 NULLIFY (inp_info%opbend_kind)
898 IF (ASSOCIATED(inp_info%opbend_kind)) THEN
899 DEALLOCATE (inp_info%opbend_kind)
H A Dforce_fields_util.F1157 opbend_list(i)%opbend_kind%kind_number == iopbend) THEN
1180 IF (opbend_list(iopbend)%opbend_kind%id_type == do_ff_undef) unsetme = .TRUE.
1192 newkind = opbend_list(iopbend)%opbend_kind%kind_number
1194 new_opbend_list(counter)%opbend_kind => new_opbend_kind_set(newkind)
H A Dfist_intra_force.F526 CALL force_opbends(opbend_list(iopbend)%opbend_kind%id_type, &
528 opbend_list(iopbend)%opbend_kind%k, &
529 opbend_list(iopbend)%opbend_kind%phi0, &
H A Dforce_fields_all.F766 opbend_list(j)%opbend_kind => opbend_kind_set(map_opbend_kind(j))
1782 opbend_list(j)%opbend_kind%id_type = inp_info%opbend_kind(k)
1783 opbend_list(j)%opbend_kind%k = inp_info%opbend_k(k)
1786 opbend_list(j)%opbend_kind%phi0 = inp_info%opbend_phi0(k)
1788 opbend_list(j)%opbend_kind%phi0 = -inp_info%opbend_phi0(k)
1813 opbend_list(j)%opbend_kind%k = 0.0_dp
1814 opbend_list(j)%opbend_kind%phi0 = 0.0_dp
1815 opbend_list(j)%opbend_kind%id_type = do_ff_undef
1822 opbend_list(j)%opbend_kind%id_type = do_ff_undef
H A Dforce_fields_input.F424 CALL reallocate(inp_info%opbend_kind, 1, nopbend)
431 CALL read_opbend_section(inp_info%opbend_kind, inp_info%opbend_a, inp_info%opbend_b, &
1895 SUBROUTINE read_opbend_section(opbend_kind, opbend_a, opbend_b, opbend_c, opbend_d, opbend_k, & argument
1897 INTEGER, DIMENSION(:), POINTER :: opbend_kind local
1914 … CALL section_vals_val_get(section, "KIND", i_rep_section=isec, i_val=opbend_kind(start + isec))
H A Dtopology_connectivity_util.F1089 NULLIFY (opbend_list(iimpr)%opbend_kind)
1138 NULLIFY (opbend_list(iimpr)%opbend_kind)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dforce_field_types.F83 INTEGER, POINTER :: opbend_kind(:) component
422 NULLIFY (inp_info%opbend_kind)
898 IF (ASSOCIATED(inp_info%opbend_kind)) THEN
899 DEALLOCATE (inp_info%opbend_kind)
H A Dforce_fields_util.F1157 opbend_list(i)%opbend_kind%kind_number == iopbend) THEN
1180 IF (opbend_list(iopbend)%opbend_kind%id_type == do_ff_undef) unsetme = .TRUE.
1192 newkind = opbend_list(iopbend)%opbend_kind%kind_number
1194 new_opbend_list(counter)%opbend_kind => new_opbend_kind_set(newkind)
H A Dfist_intra_force.F526 CALL force_opbends(opbend_list(iopbend)%opbend_kind%id_type, &
528 opbend_list(iopbend)%opbend_kind%k, &
529 opbend_list(iopbend)%opbend_kind%phi0, &
H A Dforce_fields_all.F766 opbend_list(j)%opbend_kind => opbend_kind_set(map_opbend_kind(j))
1782 opbend_list(j)%opbend_kind%id_type = inp_info%opbend_kind(k)
1783 opbend_list(j)%opbend_kind%k = inp_info%opbend_k(k)
1786 opbend_list(j)%opbend_kind%phi0 = inp_info%opbend_phi0(k)
1788 opbend_list(j)%opbend_kind%phi0 = -inp_info%opbend_phi0(k)
1813 opbend_list(j)%opbend_kind%k = 0.0_dp
1814 opbend_list(j)%opbend_kind%phi0 = 0.0_dp
1815 opbend_list(j)%opbend_kind%id_type = do_ff_undef
1822 opbend_list(j)%opbend_kind%id_type = do_ff_undef
H A Dforce_fields_input.F424 CALL reallocate(inp_info%opbend_kind, 1, nopbend)
431 CALL read_opbend_section(inp_info%opbend_kind, inp_info%opbend_a, inp_info%opbend_b, &
1895 SUBROUTINE read_opbend_section(opbend_kind, opbend_a, opbend_b, opbend_c, opbend_d, opbend_k, & argument
1897 INTEGER, DIMENSION(:), POINTER :: opbend_kind local
1914 … CALL section_vals_val_get(section, "KIND", i_rep_section=isec, i_val=opbend_kind(start + isec))
H A Dtopology_connectivity_util.F1089 NULLIFY (opbend_list(iimpr)%opbend_kind)
1138 NULLIFY (opbend_list(iimpr)%opbend_kind)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/
H A Dmolecule_kind_types.F104 TYPE(opbend_kind_type), POINTER :: opbend_kind component
/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/
H A Dmolecule_kind_types.F104 TYPE(opbend_kind_type), POINTER :: opbend_kind component