/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | force_field_types.F | 83 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)
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H A D | force_fields_util.F | 1157 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)
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H A D | fist_intra_force.F | 526 CALL force_opbends(opbend_list(iopbend)%opbend_kind%id_type, & 528 opbend_list(iopbend)%opbend_kind%k, & 529 opbend_list(iopbend)%opbend_kind%phi0, &
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H A D | force_fields_all.F | 766 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
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H A D | force_fields_input.F | 424 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))
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H A D | topology_connectivity_util.F | 1089 NULLIFY (opbend_list(iimpr)%opbend_kind) 1138 NULLIFY (opbend_list(iimpr)%opbend_kind)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | force_field_types.F | 83 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)
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H A D | force_fields_util.F | 1157 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)
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H A D | fist_intra_force.F | 526 CALL force_opbends(opbend_list(iopbend)%opbend_kind%id_type, & 528 opbend_list(iopbend)%opbend_kind%k, & 529 opbend_list(iopbend)%opbend_kind%phi0, &
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H A D | force_fields_all.F | 766 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
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H A D | force_fields_input.F | 424 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))
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H A D | topology_connectivity_util.F | 1089 NULLIFY (opbend_list(iimpr)%opbend_kind) 1138 NULLIFY (opbend_list(iimpr)%opbend_kind)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/ |
H A D | molecule_kind_types.F | 104 TYPE(opbend_kind_type), POINTER :: opbend_kind component
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/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/ |
H A D | molecule_kind_types.F | 104 TYPE(opbend_kind_type), POINTER :: opbend_kind component
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