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

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dtopology_connectivity_util.F975 DO j = 1, SIZE(conn_info%impr_a)
976 j1 = map_atom_mol(conn_info%impr_a(j))
992 DO j = 1, SIZE(conn_info%impr_a)
993 j1 = map_atom_mol(conn_info%impr_a(j))
1015 IF (ASSOCIATED(conn_info%impr_a)) nvar1 = SIZE(conn_info%impr_a)
1024 j1 = map_atom_mol(conn_info%impr_a(i))
1093 conn_info%impr_a(jind), &
1107 conn_info%impr_a(jind), &
1290 IF (ASSOCIATED(conn_info%impr_a)) THEN
1291 nimpr = SIZE(conn_info%impr_a)
[all …]
H A Dtopology_psf.F347 IF (ASSOCIATED(conn_info%impr_a)) nphi_prev = SIZE(conn_info%impr_a)
360 CALL reallocate(conn_info%impr_a, 1, nphi_prev + nphi)
380 (conn_info%impr_a(index_now + i), &
387 conn_info%impr_a(nphi_prev + 1:) = conn_info%impr_a(nphi_prev + 1:) + natom_prev
597 IF (ASSOCIATED(conn_info%impr_a)) nimpr = SIZE(conn_info%impr_a)
694 CALL reallocate(conn_info%impr_a, 1, n_rep + nimpr)
700 conn_info%impr_a(nimpr + i) = tmp(1)
874 WRITE (file_unit, FMT='('//TRIM(c_int)//',A)') SIZE(conn_info%impr_a), " !NIMPHI"
875 DO i = 1, SIZE(conn_info%impr_a), 2
877 DO WHILE ((j < 2) .AND. ((i + j) <= SIZE(conn_info%impr_a)))
[all …]
H A Dforce_field_types.F77 CHARACTER(LEN=default_string_length), POINTER :: impr_a(:) component
119 CHARACTER(LEN=default_string_length), POINTER :: impr_a(:) component
319 NULLIFY (chm_info%impr_a)
416 NULLIFY (inp_info%impr_a)
626 IF (ASSOCIATED(chm_info%impr_a)) THEN
627 DEALLOCATE (chm_info%impr_a)
880 IF (ASSOCIATED(inp_info%impr_a)) THEN
881 DEALLOCATE (inp_info%impr_a)
H A Dtopology_gromos.F389 IF (ASSOCIATED(conn_info%impr_a)) offset = SIZE(conn_info%impr_a)
390 CALL reallocate(conn_info%impr_a, 1, offset + ntype)
397 CALL parser_get_object(parser, conn_info%impr_a(offset + itype))
405 …conn_info%impr_a(offset + 1:offset + ntype) = conn_info%impr_a(offset + 1:offset + ntype) + natom_…
418 IF (ASSOCIATED(conn_info%impr_a)) offset = SIZE(conn_info%impr_a)
419 CALL reallocate(conn_info%impr_a, 1, offset + ntype)
426 CALL parser_get_object(parser, conn_info%impr_a(offset + itype))
434 …conn_info%impr_a(offset + 1:offset + ntype) = conn_info%impr_a(offset + 1:offset + ntype) + natom_…
H A Dtopology_types.F56 INTEGER, POINTER :: impr_a(:), impr_b(:), impr_c(:), impr_d(:), impr_type(:) component
282 NULLIFY (topology%conn_info%impr_a)
492 IF (ASSOCIATED(topology%conn_info%impr_a)) THEN
493 DEALLOCATE (topology%conn_info%impr_a)
H A Dtopology_generate_util.F1897 CALL reallocate(conn_info%impr_a, 1, nsize)
1926 IF (nimpr > SIZE(conn_info%impr_a)) THEN
1928 CALL reallocate(conn_info%impr_a, 1, nsize)
1933 conn_info%impr_a(nimpr) = i
1946 Iarray1=conn_info%impr_a, &
1956 CALL reallocate(conn_info%impr_a, 1, nimpr)
H A Dforce_fields_ext.F576 CALL reallocate(chm_info%impr_a, 1, nimpr)
582 chm_info%impr_a(nimpr) = string
590 TRIM(chm_info%impr_a(nimpr)), " ", &
H A Dforce_fields_all.F1598 IF (ASSOCIATED(chm_info%impr_a)) THEN
1599 DO k = 1, SIZE(chm_info%impr_a)
1600 IF ((((chm_info%impr_a(k)) == (name_atm_a)) .AND. &
1604 (((chm_info%impr_a(k)) == (name_atm_d)) .AND. &
1618 DO k = 1, SIZE(chm_info%impr_a)
1619 IF ((((chm_info%impr_a(k)) == (name_atm_a)) .AND. &
1623 (((chm_info%impr_a(k)) == (name_atm_d)) .AND. &
1643 IF (ASSOCIATED(inp_info%impr_a)) THEN
1644 DO k = 1, SIZE(inp_info%impr_a)
1645 IF (((inp_info%impr_a(k)) == (name_atm_a)) .AND. &
H A Dforce_fields_input.F409 CALL reallocate(inp_info%impr_a, 1, nimpr)
415 CALL read_improper_section(inp_info%impr_kind, inp_info%impr_a, inp_info%impr_b, &
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
1869 impr_a(start + isec) = atm_names(1)
1873 CALL uppercase(impr_a(start + isec))
H A Dtopology_amber.F766 CALL reallocate(conn_info%impr_a, 1, 0)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dtopology_connectivity_util.F975 DO j = 1, SIZE(conn_info%impr_a)
976 j1 = map_atom_mol(conn_info%impr_a(j))
992 DO j = 1, SIZE(conn_info%impr_a)
993 j1 = map_atom_mol(conn_info%impr_a(j))
1015 IF (ASSOCIATED(conn_info%impr_a)) nvar1 = SIZE(conn_info%impr_a)
1024 j1 = map_atom_mol(conn_info%impr_a(i))
1093 conn_info%impr_a(jind), &
1107 conn_info%impr_a(jind), &
1290 IF (ASSOCIATED(conn_info%impr_a)) THEN
1291 nimpr = SIZE(conn_info%impr_a)
[all …]
H A Dtopology_psf.F347 IF (ASSOCIATED(conn_info%impr_a)) nphi_prev = SIZE(conn_info%impr_a)
360 CALL reallocate(conn_info%impr_a, 1, nphi_prev + nphi)
380 (conn_info%impr_a(index_now + i), &
387 conn_info%impr_a(nphi_prev + 1:) = conn_info%impr_a(nphi_prev + 1:) + natom_prev
597 IF (ASSOCIATED(conn_info%impr_a)) nimpr = SIZE(conn_info%impr_a)
694 CALL reallocate(conn_info%impr_a, 1, n_rep + nimpr)
700 conn_info%impr_a(nimpr + i) = tmp(1)
874 WRITE (file_unit, FMT='('//TRIM(c_int)//',A)') SIZE(conn_info%impr_a), " !NIMPHI"
875 DO i = 1, SIZE(conn_info%impr_a), 2
877 DO WHILE ((j < 2) .AND. ((i + j) <= SIZE(conn_info%impr_a)))
[all …]
H A Dforce_field_types.F77 CHARACTER(LEN=default_string_length), POINTER :: impr_a(:) component
119 CHARACTER(LEN=default_string_length), POINTER :: impr_a(:) component
319 NULLIFY (chm_info%impr_a)
416 NULLIFY (inp_info%impr_a)
626 IF (ASSOCIATED(chm_info%impr_a)) THEN
627 DEALLOCATE (chm_info%impr_a)
880 IF (ASSOCIATED(inp_info%impr_a)) THEN
881 DEALLOCATE (inp_info%impr_a)
H A Dtopology_gromos.F389 IF (ASSOCIATED(conn_info%impr_a)) offset = SIZE(conn_info%impr_a)
390 CALL reallocate(conn_info%impr_a, 1, offset + ntype)
397 CALL parser_get_object(parser, conn_info%impr_a(offset + itype))
405 …conn_info%impr_a(offset + 1:offset + ntype) = conn_info%impr_a(offset + 1:offset + ntype) + natom_…
418 IF (ASSOCIATED(conn_info%impr_a)) offset = SIZE(conn_info%impr_a)
419 CALL reallocate(conn_info%impr_a, 1, offset + ntype)
426 CALL parser_get_object(parser, conn_info%impr_a(offset + itype))
434 …conn_info%impr_a(offset + 1:offset + ntype) = conn_info%impr_a(offset + 1:offset + ntype) + natom_…
H A Dtopology_types.F56 INTEGER, POINTER :: impr_a(:), impr_b(:), impr_c(:), impr_d(:), impr_type(:) component
282 NULLIFY (topology%conn_info%impr_a)
492 IF (ASSOCIATED(topology%conn_info%impr_a)) THEN
493 DEALLOCATE (topology%conn_info%impr_a)
H A Dtopology_generate_util.F1897 CALL reallocate(conn_info%impr_a, 1, nsize)
1926 IF (nimpr > SIZE(conn_info%impr_a)) THEN
1928 CALL reallocate(conn_info%impr_a, 1, nsize)
1933 conn_info%impr_a(nimpr) = i
1946 Iarray1=conn_info%impr_a, &
1956 CALL reallocate(conn_info%impr_a, 1, nimpr)
H A Dforce_fields_ext.F576 CALL reallocate(chm_info%impr_a, 1, nimpr)
582 chm_info%impr_a(nimpr) = string
590 TRIM(chm_info%impr_a(nimpr)), " ", &
H A Dforce_fields_all.F1598 IF (ASSOCIATED(chm_info%impr_a)) THEN
1599 DO k = 1, SIZE(chm_info%impr_a)
1600 IF ((((chm_info%impr_a(k)) == (name_atm_a)) .AND. &
1604 (((chm_info%impr_a(k)) == (name_atm_d)) .AND. &
1618 DO k = 1, SIZE(chm_info%impr_a)
1619 IF ((((chm_info%impr_a(k)) == (name_atm_a)) .AND. &
1623 (((chm_info%impr_a(k)) == (name_atm_d)) .AND. &
1643 IF (ASSOCIATED(inp_info%impr_a)) THEN
1644 DO k = 1, SIZE(inp_info%impr_a)
1645 IF (((inp_info%impr_a(k)) == (name_atm_a)) .AND. &
H A Dforce_fields_input.F409 CALL reallocate(inp_info%impr_a, 1, nimpr)
415 CALL read_improper_section(inp_info%impr_kind, inp_info%impr_a, inp_info%impr_b, &
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
1869 impr_a(start + isec) = atm_names(1)
1873 CALL uppercase(impr_a(start + isec))
H A Dtopology_amber.F766 CALL reallocate(conn_info%impr_a, 1, 0)