/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | force_field_types.F | 80 CHARACTER(LEN=default_string_length), POINTER :: impr_d(:) component 122 CHARACTER(LEN=default_string_length), POINTER :: impr_d(:) component 322 NULLIFY (chm_info%impr_d) 419 NULLIFY (inp_info%impr_d) 635 IF (ASSOCIATED(chm_info%impr_d)) THEN 636 DEALLOCATE (chm_info%impr_d) 889 IF (ASSOCIATED(inp_info%impr_d)) THEN 890 DEALLOCATE (inp_info%impr_d)
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H A D | topology_connectivity_util.F | 979 j4 = map_atom_mol(conn_info%impr_d(j)) 996 j4 = map_atom_mol(conn_info%impr_d(j)) 1002 c_var_d(idim) = conn_info%impr_d(j) 1027 j4 = map_atom_mol(conn_info%impr_d(i)) 1071 impr_list(iimpr)%d = conn_info%impr_d(jind) - first + 1 1096 conn_info%impr_d(jind), & 1101 conn_info%impr_d(jind) - first + 1 1105 conn_info%impr_d(jind), & 1110 conn_info%impr_d(jind) - first + 1, & 1295 CALL reallocate(conn_info%impr_d, 1, nimpr*fac) [all …]
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H A D | topology_psf.F | 363 CALL reallocate(conn_info%impr_d, 1, nphi_prev + nphi) 372 conn_info%impr_d(index_now + i), & 383 conn_info%impr_d(index_now + i), & 390 conn_info%impr_d(nphi_prev + 1:) = conn_info%impr_d(nphi_prev + 1:) + natom_prev 697 CALL reallocate(conn_info%impr_d, 1, n_rep + nimpr) 703 conn_info%impr_d(nimpr + i) = tmp(4) 880 conn_info%impr_c(i + j), conn_info%impr_d(i + j)
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H A D | topology_gromos.F | 393 CALL reallocate(conn_info%impr_d, 1, offset + ntype) 400 CALL parser_get_object(parser, conn_info%impr_d(offset + itype)) 408 …conn_info%impr_d(offset + 1:offset + ntype) = conn_info%impr_d(offset + 1:offset + ntype) + natom_… 422 CALL reallocate(conn_info%impr_d, 1, offset + ntype) 429 CALL parser_get_object(parser, conn_info%impr_d(offset + itype)) 437 …conn_info%impr_d(offset + 1:offset + ntype) = conn_info%impr_d(offset + 1:offset + ntype) + natom_…
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H A D | topology_types.F | 56 INTEGER, POINTER :: impr_a(:), impr_b(:), impr_c(:), impr_d(:), impr_type(:) component 285 NULLIFY (topology%conn_info%impr_d) 501 IF (ASSOCIATED(topology%conn_info%impr_d)) THEN 502 DEALLOCATE (topology%conn_info%impr_d)
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H A D | force_fields_ext.F | 579 CALL reallocate(chm_info%impr_d, 1, nimpr) 585 chm_info%impr_d(nimpr) = string4 593 TRIM(chm_info%impr_d(nimpr)), " ", &
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H A D | topology_generate_util.F | 1900 CALL reallocate(conn_info%impr_d, 1, nsize) 1931 CALL reallocate(conn_info%impr_d, 1, nsize) 1936 conn_info%impr_d(nimpr) = bond_list(I)%array1(3) 1949 Iarray4=conn_info%impr_d, & 1959 CALL reallocate(conn_info%impr_d, 1, nimpr)
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H A D | force_fields_input.F | 412 CALL reallocate(inp_info%impr_d, 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 1852 DIMENSION(:), POINTER :: impr_a, impr_b, impr_c, impr_d local 1872 impr_d(start + isec) = atm_names(4) 1876 CALL uppercase(impr_d(start + isec))
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H A D | force_fields_all.F | 1603 ((chm_info%impr_d(k)) == (name_atm_d))) .OR. & 1607 ((chm_info%impr_d(k)) == (name_atm_a)))) THEN 1622 ((chm_info%impr_d(k)) == (name_atm_d))) .OR. & 1626 ((chm_info%impr_d(k)) == (name_atm_a)))) THEN 1648 ((inp_info%impr_d(k)) == (name_atm_d))) .OR. & 1650 ((inp_info%impr_d(k)) == (name_atm_c))))) THEN 1654 ((inp_info%impr_d(k)) == (name_atm_d))) THEN
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H A D | topology_amber.F | 769 CALL reallocate(conn_info%impr_d, 1, 0)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | force_field_types.F | 80 CHARACTER(LEN=default_string_length), POINTER :: impr_d(:) component 122 CHARACTER(LEN=default_string_length), POINTER :: impr_d(:) component 322 NULLIFY (chm_info%impr_d) 419 NULLIFY (inp_info%impr_d) 635 IF (ASSOCIATED(chm_info%impr_d)) THEN 636 DEALLOCATE (chm_info%impr_d) 889 IF (ASSOCIATED(inp_info%impr_d)) THEN 890 DEALLOCATE (inp_info%impr_d)
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H A D | topology_connectivity_util.F | 979 j4 = map_atom_mol(conn_info%impr_d(j)) 996 j4 = map_atom_mol(conn_info%impr_d(j)) 1002 c_var_d(idim) = conn_info%impr_d(j) 1027 j4 = map_atom_mol(conn_info%impr_d(i)) 1071 impr_list(iimpr)%d = conn_info%impr_d(jind) - first + 1 1096 conn_info%impr_d(jind), & 1101 conn_info%impr_d(jind) - first + 1 1105 conn_info%impr_d(jind), & 1110 conn_info%impr_d(jind) - first + 1, & 1295 CALL reallocate(conn_info%impr_d, 1, nimpr*fac) [all …]
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H A D | topology_gromos.F | 393 CALL reallocate(conn_info%impr_d, 1, offset + ntype) 400 CALL parser_get_object(parser, conn_info%impr_d(offset + itype)) 408 …conn_info%impr_d(offset + 1:offset + ntype) = conn_info%impr_d(offset + 1:offset + ntype) + natom_… 422 CALL reallocate(conn_info%impr_d, 1, offset + ntype) 429 CALL parser_get_object(parser, conn_info%impr_d(offset + itype)) 437 …conn_info%impr_d(offset + 1:offset + ntype) = conn_info%impr_d(offset + 1:offset + ntype) + natom_…
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H A D | topology_psf.F | 363 CALL reallocate(conn_info%impr_d, 1, nphi_prev + nphi) 372 conn_info%impr_d(index_now + i), & 383 conn_info%impr_d(index_now + i), & 390 conn_info%impr_d(nphi_prev + 1:) = conn_info%impr_d(nphi_prev + 1:) + natom_prev 697 CALL reallocate(conn_info%impr_d, 1, n_rep + nimpr) 703 conn_info%impr_d(nimpr + i) = tmp(4) 880 conn_info%impr_c(i + j), conn_info%impr_d(i + j)
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H A D | topology_types.F | 56 INTEGER, POINTER :: impr_a(:), impr_b(:), impr_c(:), impr_d(:), impr_type(:) component 285 NULLIFY (topology%conn_info%impr_d) 501 IF (ASSOCIATED(topology%conn_info%impr_d)) THEN 502 DEALLOCATE (topology%conn_info%impr_d)
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H A D | force_fields_ext.F | 579 CALL reallocate(chm_info%impr_d, 1, nimpr) 585 chm_info%impr_d(nimpr) = string4 593 TRIM(chm_info%impr_d(nimpr)), " ", &
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H A D | topology_generate_util.F | 1900 CALL reallocate(conn_info%impr_d, 1, nsize) 1931 CALL reallocate(conn_info%impr_d, 1, nsize) 1936 conn_info%impr_d(nimpr) = bond_list(I)%array1(3) 1949 Iarray4=conn_info%impr_d, & 1959 CALL reallocate(conn_info%impr_d, 1, nimpr)
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H A D | force_fields_input.F | 412 CALL reallocate(inp_info%impr_d, 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 1852 DIMENSION(:), POINTER :: impr_a, impr_b, impr_c, impr_d local 1872 impr_d(start + isec) = atm_names(4) 1876 CALL uppercase(impr_d(start + isec))
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H A D | force_fields_all.F | 1603 ((chm_info%impr_d(k)) == (name_atm_d))) .OR. & 1607 ((chm_info%impr_d(k)) == (name_atm_a)))) THEN 1622 ((chm_info%impr_d(k)) == (name_atm_d))) .OR. & 1626 ((chm_info%impr_d(k)) == (name_atm_a)))) THEN 1648 ((inp_info%impr_d(k)) == (name_atm_d))) .OR. & 1650 ((inp_info%impr_d(k)) == (name_atm_c))))) THEN 1654 ((inp_info%impr_d(k)) == (name_atm_d))) THEN
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H A D | topology_amber.F | 769 CALL reallocate(conn_info%impr_d, 1, 0)
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