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Searched refs:impr_d (Results 1 – 20 of 20) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dforce_field_types.F80 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)
H A Dtopology_connectivity_util.F979 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 …]
H A Dtopology_psf.F363 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)
H A Dtopology_gromos.F393 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_…
H A Dtopology_types.F56 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)
H A Dforce_fields_ext.F579 CALL reallocate(chm_info%impr_d, 1, nimpr)
585 chm_info%impr_d(nimpr) = string4
593 TRIM(chm_info%impr_d(nimpr)), " ", &
H A Dtopology_generate_util.F1900 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)
H A Dforce_fields_input.F412 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))
H A Dforce_fields_all.F1603 ((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
H A Dtopology_amber.F769 CALL reallocate(conn_info%impr_d, 1, 0)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dforce_field_types.F80 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)
H A Dtopology_connectivity_util.F979 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 …]
H A Dtopology_gromos.F393 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_…
H A Dtopology_psf.F363 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)
H A Dtopology_types.F56 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)
H A Dforce_fields_ext.F579 CALL reallocate(chm_info%impr_d, 1, nimpr)
585 chm_info%impr_d(nimpr) = string4
593 TRIM(chm_info%impr_d(nimpr)), " ", &
H A Dtopology_generate_util.F1900 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)
H A Dforce_fields_input.F412 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))
H A Dforce_fields_all.F1603 ((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
H A Dtopology_amber.F769 CALL reallocate(conn_info%impr_d, 1, 0)