| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | force_field_types.F | 81 REAL(KIND=dp), POINTER :: impr_k(:) component
123 REAL(KIND=dp), POINTER :: impr_k(:) component
277 NULLIFY (gro_info%impr_k)
323 NULLIFY (chm_info%impr_k)
420 NULLIFY (inp_info%impr_k)
523 IF (ASSOCIATED(gro_info%impr_k)) THEN
524 DEALLOCATE (gro_info%impr_k)
638 IF (ASSOCIATED(chm_info%impr_k)) THEN
639 DEALLOCATE (chm_info%impr_k)
892 IF (ASSOCIATED(inp_info%impr_k)) THEN
[all …]
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| H A D | force_fields_ext.F | 216 CALL reallocate(gro_info%impr_k, 1, ntype)
220 CALL parser_get_object(parser, gro_info%impr_k(itype))
223 gro_info%impr_k(itype) = cp_unit_to_cp2k(gro_info%impr_k(itype), "kjmol*deg^-2")
580 CALL reallocate(chm_info%impr_k, 1, nimpr)
586 CALL parser_get_object(parser, chm_info%impr_k(nimpr))
594 chm_info%impr_k(nimpr), &
598 chm_info%impr_k(nimpr) = cp_unit_to_cp2k(chm_info%impr_k(nimpr), "kcalmol")
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| H A D | force_fields_all.F | 1582 IF (ASSOCIATED(gro_info%impr_k)) THEN
1583 k = SIZE(gro_info%impr_k)
1586 impr_list(j)%impr_kind%k = gro_info%impr_k(itype)
1589 impr_list(j)%impr_kind%k = gro_info%impr_k(itype)
1609 impr_list(j)%impr_kind%k = chm_info%impr_k(k)
1628 impr_list(j)%impr_kind%k = chm_info%impr_k(k)
1652 impr_list(j)%impr_kind%k = inp_info%impr_k(k)
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| H A D | force_fields_input.F | 413 CALL reallocate(inp_info%impr_k, 1, nimpr)
416 … inp_info%impr_c, inp_info%impr_d, inp_info%impr_k, inp_info%impr_phi0, &
1848 SUBROUTINE read_improper_section(impr_kind, impr_a, impr_b, impr_c, impr_d, impr_k, & argument
1853 REAL(KIND=dp), DIMENSION(:), POINTER :: impr_k, impr_phi0 local
1877 CALL section_vals_val_get(section, "K", i_rep_section=isec, r_val=impr_k(start + isec))
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | force_field_types.F | 81 REAL(KIND=dp), POINTER :: impr_k(:) component
123 REAL(KIND=dp), POINTER :: impr_k(:) component
277 NULLIFY (gro_info%impr_k)
323 NULLIFY (chm_info%impr_k)
420 NULLIFY (inp_info%impr_k)
523 IF (ASSOCIATED(gro_info%impr_k)) THEN
524 DEALLOCATE (gro_info%impr_k)
638 IF (ASSOCIATED(chm_info%impr_k)) THEN
639 DEALLOCATE (chm_info%impr_k)
892 IF (ASSOCIATED(inp_info%impr_k)) THEN
[all …]
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| H A D | force_fields_ext.F | 216 CALL reallocate(gro_info%impr_k, 1, ntype)
220 CALL parser_get_object(parser, gro_info%impr_k(itype))
223 gro_info%impr_k(itype) = cp_unit_to_cp2k(gro_info%impr_k(itype), "kjmol*deg^-2")
580 CALL reallocate(chm_info%impr_k, 1, nimpr)
586 CALL parser_get_object(parser, chm_info%impr_k(nimpr))
594 chm_info%impr_k(nimpr), &
598 chm_info%impr_k(nimpr) = cp_unit_to_cp2k(chm_info%impr_k(nimpr), "kcalmol")
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| H A D | force_fields_all.F | 1582 IF (ASSOCIATED(gro_info%impr_k)) THEN
1583 k = SIZE(gro_info%impr_k)
1586 impr_list(j)%impr_kind%k = gro_info%impr_k(itype)
1589 impr_list(j)%impr_kind%k = gro_info%impr_k(itype)
1609 impr_list(j)%impr_kind%k = chm_info%impr_k(k)
1628 impr_list(j)%impr_kind%k = chm_info%impr_k(k)
1652 impr_list(j)%impr_kind%k = inp_info%impr_k(k)
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| H A D | force_fields_input.F | 413 CALL reallocate(inp_info%impr_k, 1, nimpr)
416 … inp_info%impr_c, inp_info%impr_d, inp_info%impr_k, inp_info%impr_phi0, &
1848 SUBROUTINE read_improper_section(impr_kind, impr_a, impr_b, impr_c, impr_d, impr_k, & argument
1853 REAL(KIND=dp), DIMENSION(:), POINTER :: impr_k, impr_phi0 local
1877 CALL section_vals_val_get(section, "K", i_rep_section=isec, r_val=impr_k(start + isec))
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