/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | topology_connectivity_util.F | 975 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 …]
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H A D | topology_psf.F | 347 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 …]
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H A D | force_field_types.F | 77 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)
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H A D | topology_gromos.F | 389 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_…
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H A D | topology_types.F | 56 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)
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H A D | topology_generate_util.F | 1897 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)
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H A D | force_fields_ext.F | 576 CALL reallocate(chm_info%impr_a, 1, nimpr) 582 chm_info%impr_a(nimpr) = string 590 TRIM(chm_info%impr_a(nimpr)), " ", &
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H A D | force_fields_all.F | 1598 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. &
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H A D | force_fields_input.F | 409 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))
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H A D | topology_amber.F | 766 CALL reallocate(conn_info%impr_a, 1, 0)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | topology_connectivity_util.F | 975 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 …]
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H A D | topology_psf.F | 347 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 …]
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H A D | force_field_types.F | 77 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)
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H A D | topology_gromos.F | 389 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_…
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H A D | topology_types.F | 56 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)
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H A D | topology_generate_util.F | 1897 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)
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H A D | force_fields_ext.F | 576 CALL reallocate(chm_info%impr_a, 1, nimpr) 582 chm_info%impr_a(nimpr) = string 590 TRIM(chm_info%impr_a(nimpr)), " ", &
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H A D | force_fields_all.F | 1598 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. &
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H A D | force_fields_input.F | 409 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))
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H A D | topology_amber.F | 766 CALL reallocate(conn_info%impr_a, 1, 0)
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