# 1 "/__w/dbcsr/dbcsr/src/utils/dbcsr_toollib.F" 1 !--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_toollib !! Tools usually found in a standard library. USE dbcsr_array_sort, ONLY: dbcsr_1d_d_sort, & dbcsr_1d_i4_sort, & dbcsr_1d_i8_sort, & dbcsr_1d_s_sort USE dbcsr_kinds, ONLY: int_4, & int_8, & real_8 #include "base/dbcsr_base_uses.f90" !$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_toollib' ! Block sizes and arrays PUBLIC :: dbcsr_unpack_i8_2i4, make_coordinate_tuple PUBLIC :: swap ! math routines PUBLIC :: gcd, lcm ! utility routines PUBLIC :: sort, joaat_hash PUBLIC :: ordered_search PUBLIC :: atoi, atol, ator INTERFACE swap MODULE PROCEDURE iswap, bswap END INTERFACE INTERFACE sort MODULE PROCEDURE dbcsr_1d_i4_sort, dbcsr_1d_i8_sort MODULE PROCEDURE dbcsr_1d_s_sort, dbcsr_1d_d_sort END INTERFACE CONTAINS ELEMENTAL FUNCTION make_coordinate_tuple(most, least) RESULT(tuple) INTEGER, INTENT(IN) :: most, least INTEGER(KIND=int_8) :: tuple !tuple = IOR (ISHFT (most, 32), least) tuple = most tuple = IOR(ISHFT(tuple, 32), INT(least, int_8)) END FUNCTION make_coordinate_tuple ELEMENTAL SUBROUTINE iswap(a, b) !! Swaps two integers INTEGER, INTENT(INOUT) :: a, b !! Integers to swap !! Integers to swap INTEGER :: tmp tmp = a a = b b = tmp END SUBROUTINE iswap ELEMENTAL SUBROUTINE bswap(a, b) !! Swaps two logicals LOGICAL, INTENT(INOUT) :: a, b !! Logicals to swap !! Logicals to swap LOGICAL :: tmp tmp = a a = b b = tmp END SUBROUTINE bswap SUBROUTINE dbcsr_unpack_i8_2i4(merged, array_upper, array_lower) !! Splits an array of int8 values into two int4 arrays. INTEGER(KIND=int_8), DIMENSION(:), INTENT(IN) :: merged !! array of merged values INTEGER(KIND=int_4), DIMENSION(:), INTENT(OUT) :: array_upper, array_lower !! array to fill with the upper bytes of the merged values !! array to fill with the lower bytes of the merged values INTEGER(KIND=int_8), PARAMETER :: lmask8 = 4294967295_int_8 INTEGER :: i ! ! --------------------------------------------------------------------------- ! Lmask is used to filter in the lower 4 bytes and so its lower 32 bits are ! set to 1: lmask8 = 2^32-1. ! Umask is used to filter in the higher 4 bytes and so its higher 32 bits ! are set to 1: umask8 = 2^32-1 << 32 !lmask8 = 4294967295 ! 2^32-1 !umask8 = 18446744069414584320 ! (2^32-1) * 2^32 = (2^64-1)-(2^32-1) DO i = 1, SIZE(merged) array_upper(i) = INT(ISHFT(merged(i), -32), KIND=int_4) array_lower(i) = INT(IAND(merged(i), lmask8), KIND=int_4) END DO END SUBROUTINE dbcsr_unpack_i8_2i4 ELEMENTAL FUNCTION gcd(a, b) INTEGER, INTENT(IN) :: a, b INTEGER :: gcd INTEGER :: aa, ab, l, rem, s aa = ABS(a) ab = ABS(b) IF (aa < ab) THEN s = aa l = ab ELSE s = ab l = aa END IF IF (s .NE. 0) THEN DO rem = MOD(l, s) IF (rem == 0) EXIT l = s s = rem END DO GCD = s ELSE GCD = l END IF END FUNCTION gcd ELEMENTAL FUNCTION lcm(a, b) INTEGER, INTENT(IN) :: a, b INTEGER :: lcm INTEGER :: tmp tmp = gcd(a, b) IF (tmp == 0) THEN lcm = 0 ELSE ! could still overflow if the true lcm is larger than maxint lcm = ABS((a/tmp)*b) END IF END FUNCTION lcm FUNCTION joaat_hash(key) RESULT(hash_index) !! generates the hash of a string and the index in the table !! @note !! http://en.wikipedia.org/wiki/Hash_table !! http://www.burtleburtle.net/bob/hash/doobs.html !! However, since fortran doesn't have an unsigned 4 byte int !! we compute it using an integer with the appropriate range !! we return already the index in the table as a final result ! LIBXSMM: at least v1.9.0-6 is required #if defined(__LIBXSMM) && TO_VERSION(1, 10) <= TO_VERSION(LIBXSMM_CONFIG_VERSION_MAJOR, LIBXSMM_CONFIG_VERSION_MINOR) USE libxsmm, ONLY: libxsmm_hash INTEGER, PARAMETER :: seed = 0 INTEGER, DIMENSION(:), INTENT(IN) :: key !! a string of any length INTEGER :: hash_index hash_index = libxsmm_hash(key, seed) #else INTEGER, DIMENSION(:), INTENT(IN) :: key INTEGER :: hash_index INTEGER(KIND=int_8), PARAMETER :: b32 = 2_int_8**32 - 1_int_8 INTEGER :: i, j INTEGER(KIND=int_8) :: byte, hash hash = 0_int_8 DO i = 1, SIZE(key) DO j = 0, 3 byte = IAND(ISHFT(key(i), -j*8), 255) hash = IAND(hash + byte, b32) hash = IAND(hash + IAND(ISHFT(hash, 10), b32), b32) hash = IAND(IEOR(hash, IAND(ISHFT(hash, -6), b32)), b32) END DO END DO hash = IAND(hash + IAND(ISHFT(hash, 3), b32), b32) hash = IAND(IEOR(hash, IAND(ISHFT(hash, -11), b32)), b32) hash = IAND(hash + IAND(ISHFT(hash, 15), b32), b32) ! In fortran 4-byte-integers have only 31 bits because they are signed ! In fortran the rightmost (least significant) bit is in position 0 hash_index = INT(IBCLR(hash, 31)) #endif END FUNCTION joaat_hash PURE SUBROUTINE ordered_search(array, key, loc, found, lb, ub) !! search a value in an ordered array of indices INTEGER, DIMENSION(:), INTENT(IN) :: array INTEGER, INTENT(IN) :: key INTEGER, INTENT(OUT) :: loc LOGICAL, INTENT(OUT) :: found INTEGER, INTENT(IN), OPTIONAL :: lb, ub INTEGER :: high, low, val found = .FALSE. IF (PRESENT(lb)) THEN low = lb ELSE low = LBOUND(array, 1) END IF IF (PRESENT(ub)) THEN high = ub ELSE high = UBOUND(array, 1) END IF loc = (low + high)/2 DO WHILE (loc .GE. low .AND. loc .LE. high) val = array(loc) IF (val .EQ. key) THEN found = .TRUE. EXIT ELSEIF (val .LT. key) THEN low = loc + 1 ELSE high = loc - 1 END IF loc = (low + high)/2 END DO END SUBROUTINE ordered_search FUNCTION atoi(a) CHARACTER(len=*), INTENT(in) :: a INTEGER :: atoi READ (a, '(I9)') atoi END FUNCTION atoi FUNCTION atol(a) CHARACTER(len=*), INTENT(in) :: a LOGICAL :: atol READ (a, '(L1)') atol END FUNCTION atol FUNCTION ator(a) CHARACTER(len=*), INTENT(in) :: a REAL(real_8) :: ator READ (a, '(E26.15)') ator END FUNCTION ator END MODULE dbcsr_toollib