dbcsr_unittest1.F Source File


Source Code

!--------------------------------------------------------------------------------------------------!
! 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+                                                                !
!--------------------------------------------------------------------------------------------------!

PROGRAM dbcsr_unittest_1
   !! Tests for DBCSR operations:
   !! add, multiply and multiply-ghost

   USE dbcsr_kinds, ONLY: dp
   USE dbcsr_lib, ONLY: dbcsr_finalize_lib, &
                        dbcsr_init_lib, &
                        dbcsr_print_statistics
   USE dbcsr_machine, ONLY: default_output_unit
   USE dbcsr_mp_methods, ONLY: dbcsr_mp_new, &
                               dbcsr_mp_release
   USE dbcsr_mpiwrap, ONLY: mp_cart_create, &
                            mp_cart_rank, &
                            mp_comm_free, &
                            mp_environ, &
                            mp_world_finalize, &
                            mp_world_init, mp_comm_type
   USE dbcsr_test_add, ONLY: dbcsr_test_adds
   USE dbcsr_test_methods, ONLY: dbcsr_reset_randmat_seed
   USE dbcsr_test_multiply, ONLY: dbcsr_test_multiplies
   USE dbcsr_types, ONLY: dbcsr_mp_obj
#include "base/dbcsr_base_uses.f90"

   IMPLICIT NONE

   INTEGER                                  :: numnodes, mynode, &
                                               prow, pcol, io_unit, handle
   INTEGER, DIMENSION(2)                    :: npdims, myploc
   INTEGER, DIMENSION(:, :), POINTER         :: pgrid
   TYPE(dbcsr_mp_obj)                       :: mp_env
   TYPE(mp_comm_type)                       :: mp_comm, group

   CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_unittest'

   !***************************************************************************************

   ! initialize mpi
   CALL mp_world_init(mp_comm)

   ! setup the mp environment
   npdims(:) = 0
   CALL mp_cart_create(mp_comm, 2, npdims, myploc, group)
   CALL mp_environ(numnodes, mynode, group)
   ALLOCATE (pgrid(0:npdims(1) - 1, 0:npdims(2) - 1))
   DO prow = 0, npdims(1) - 1
      DO pcol = 0, npdims(2) - 1
         CALL mp_cart_rank(group, (/prow, pcol/), pgrid(prow, pcol))
      END DO
   END DO
   CALL dbcsr_mp_new(mp_env, group, pgrid, mynode, numnodes, &
                     myprow=myploc(1), mypcol=myploc(2))
   DEALLOCATE (pgrid)

   ! set standard output parameters
   io_unit = 0
   IF (mynode .EQ. 0) io_unit = default_output_unit

   ! initialize libdbcsr
   CALL dbcsr_init_lib(mp_comm%get_handle(), io_unit)

   ! initialize libdbcsr errors
   CALL timeset(routineN, handle)

   CALL dbcsr_reset_randmat_seed()

   ! run tests

   ! add -----------------------------------------------------------------------

   CALL dbcsr_test_adds("add_1", &
                        group, mp_env, npdims, io_unit, matrix_sizes=(/50, 25/), &
                        sparsities=(/0.7_dp, 0.5_dp/), retain_sparsity=.FALSE., &
                        alpha=CMPLX(1.0_dp, 1.0_dp, dp), beta=CMPLX(2.0_dp, 2.0_dp, dp), &
                        bs_m=(/1, 2/), bs_n=(/1, 2, 1, 3/), &
                        limits=(/1, 50, 1, 25/))

   CALL dbcsr_test_adds("add_2", &
                        group, mp_env, npdims, io_unit, matrix_sizes=(/50, 50/), &
                        sparsities=(/0.4_dp, 0.5_dp/), retain_sparsity=.TRUE., &
                        alpha=CMPLX(3.0_dp, 2.0_dp, dp), beta=CMPLX(4.0_dp, 0.5_dp, dp), &
                        bs_m=(/1, 2/), bs_n=(/1, 2/), &
                        limits=(/1, 50, 1, 50/))

   ! multiply ------------------------------------------------------------------

   CALL dbcsr_test_multiplies("multiply_ALPHA", &
                              group, mp_env, npdims, io_unit, matrix_sizes=(/20, 20, 20/), &
                              sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.TRUE., &
                              alpha=CMPLX(-3.0_dp, -4.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), &
                              bs_m=(/1, 4/), bs_n=(/1, 4/), bs_k=(/1, 4/), &
                              limits=(/2, 6, 3, 7, 6, 7/))

   CALL dbcsr_test_multiplies("multiply_BETA", &
                              group, mp_env, npdims, io_unit, matrix_sizes=(/20, 20, 20/), &
                              sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.TRUE., &
                              alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(3.0_dp, -2.0_dp, dp), &
                              bs_m=(/1, 4/), bs_n=(/1, 4/), bs_k=(/1, 4/), &
                              limits=(/2, 6, 3, 7, 6, 7/))

   CALL dbcsr_test_multiplies("multiply_LIMITS_COL_1", &
                              group, mp_env, npdims, io_unit, matrix_sizes=(/50, 50, 50/), &
                              sparsities=(/0.0_dp, 0.0_dp, 0.0_dp/), retain_sparsity=.FALSE., &
                              alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), &
                              bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), &
                              limits=(/1, 50, 1, 20, 1, 50/))

   CALL dbcsr_test_multiplies("multiply_LIMITS_COL_2", &
                              group, mp_env, npdims, io_unit, matrix_sizes=(/50, 50, 50/), &
                              sparsities=(/0.0_dp, 0.0_dp, 0.0_dp/), retain_sparsity=.FALSE., &
                              alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), &
                              bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), &
                              limits=(/1, 50, 9, 18, 1, 50/))

   CALL dbcsr_test_multiplies("multiply_LIMITS_COL_3", &
                              group, mp_env, npdims, io_unit, matrix_sizes=(/50, 50, 50/), &
                              sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.TRUE., &
                              alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), &
                              bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), &
                              limits=(/1, 50, 9, 18, 1, 50/))

   CALL dbcsr_test_multiplies("multiply_LIMITS_COL_4", &
                              group, mp_env, npdims, io_unit, matrix_sizes=(/25, 50, 75/), &
                              sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.TRUE., &
                              alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), &
                              bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), &
                              limits=(/1, 25, 9, 18, 1, 75/))

   CALL dbcsr_test_multiplies("multiply_LIMITS_K_1", &
                              group, mp_env, npdims, io_unit, matrix_sizes=(/50, 50, 50/), &
                              sparsities=(/0.0_dp, 0.0_dp, 0.0_dp/), retain_sparsity=.FALSE., &
                              alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), &
                              bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), &
                              limits=(/1, 50, 1, 50, 1, 20/))

   CALL dbcsr_test_multiplies("multiply_LIMITS_K_2", &
                              group, mp_env, npdims, io_unit, matrix_sizes=(/50, 50, 50/), &
                              sparsities=(/0.0_dp, 0.0_dp, 0.0_dp/), retain_sparsity=.FALSE., &
                              alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), &
                              bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), &
                              limits=(/1, 50, 1, 50, 9, 18/))

   CALL dbcsr_test_multiplies("multiply_LIMITS_K_3", &
                              group, mp_env, npdims, io_unit, matrix_sizes=(/50, 50, 50/), &
                              sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.TRUE., &
                              alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), &
                              bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), &
                              limits=(/1, 50, 1, 50, 9, 18/))

   CALL dbcsr_test_multiplies("multiply_LIMITS_K_4", &
                              group, mp_env, npdims, io_unit, matrix_sizes=(/25, 50, 75/), &
                              sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.TRUE., &
                              alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), &
                              bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), &
                              limits=(/1, 25, 1, 50, 9, 18/))

   CALL dbcsr_test_multiplies("multiply_LIMITS_MIX_1", &
                              group, mp_env, npdims, io_unit, matrix_sizes=(/50, 50, 50/), &
                              sparsities=(/0.0_dp, 0.0_dp, 0.0_dp/), retain_sparsity=.FALSE., &
                              alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), &
                              bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), &
                              limits=(/9, 18, 11, 20, 1, 50/))

   CALL dbcsr_test_multiplies("multiply_LIMITS_MIX_2", &
                              group, mp_env, npdims, io_unit, matrix_sizes=(/50, 50, 50/), &
                              sparsities=(/0.0_dp, 0.0_dp, 0.0_dp/), retain_sparsity=.FALSE., &
                              alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), &
                              bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), &
                              limits=(/1, 50, 9, 10, 11, 20/))

   CALL dbcsr_test_multiplies("multiply_LIMITS_MIX_3", &
                              group, mp_env, npdims, io_unit, matrix_sizes=(/50, 50, 50/), &
                              sparsities=(/0.0_dp, 0.0_dp, 0.0_dp/), retain_sparsity=.FALSE., &
                              alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), &
                              bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), &
                              limits=(/9, 20, 1, 50, 11, 18/))

   CALL dbcsr_test_multiplies("multiply_LIMITS_MIX_4", &
                              group, mp_env, npdims, io_unit, matrix_sizes=(/50, 50, 50/), &
                              sparsities=(/0.0_dp, 0.0_dp, 0.0_dp/), retain_sparsity=.FALSE., &
                              alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), &
                              bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), &
                              limits=(/11, 20, 11, 20, 13, 18/))

   CALL dbcsr_test_multiplies("multiply_LIMITS_MIX_5", &
                              group, mp_env, npdims, io_unit, matrix_sizes=(/50, 50, 50/), &
                              sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.TRUE., &
                              alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), &
                              bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), &
                              limits=(/11, 20, 11, 20, 13, 18/))

   CALL dbcsr_test_multiplies("multiply_LIMITS_MIX_6", &
                              group, mp_env, npdims, io_unit, matrix_sizes=(/25, 50, 75/), &
                              sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.TRUE., &
                              alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), &
                              bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), &
                              limits=(/11, 20, 11, 20, 13, 18/))

   CALL dbcsr_test_multiplies("multiply_LIMITS_MIX_7", &
                              group, mp_env, npdims, io_unit, matrix_sizes=(/25, 50, 75/), &
                              sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.TRUE., &
                              alpha=CMPLX(1.0_dp, 1.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), &
                              bs_m=(/1, 2/), bs_n=(/1, 2, 1, 3/), bs_k=(/1, 3, 1, 2, 1, 0/), &
                              limits=(/11, 20, 11, 20, 6, 10/))

   CALL dbcsr_test_multiplies("multiply_LIMITS_ROW_1", &
                              group, mp_env, npdims, io_unit, matrix_sizes=(/50, 50, 50/), &
                              sparsities=(/0.0_dp, 0.0_dp, 0.0_dp/), retain_sparsity=.FALSE., &
                              alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), &
                              bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), &
                              limits=(/1, 20, 1, 50, 1, 50/))

   CALL dbcsr_test_multiplies("multiply_LIMITS_ROW_2", &
                              group, mp_env, npdims, io_unit, matrix_sizes=(/50, 50, 50/), &
                              sparsities=(/0.0_dp, 0.0_dp, 0.0_dp/), retain_sparsity=.FALSE., &
                              alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), &
                              bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), &
                              limits=(/9, 18, 1, 50, 1, 50/))

   CALL dbcsr_test_multiplies("multiply_LIMITS_ROW_3", &
                              group, mp_env, npdims, io_unit, matrix_sizes=(/50, 50, 50/), &
                              sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.TRUE., &
                              alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), &
                              bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), &
                              limits=(/9, 18, 1, 50, 1, 50/))

   CALL dbcsr_test_multiplies("multiply_LIMITS_ROW_4", &
                              group, mp_env, npdims, io_unit, matrix_sizes=(/25, 50, 75/), &
                              sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.TRUE., &
                              alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), &
                              bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), &
                              limits=(/9, 18, 1, 50, 1, 75/))

   CALL dbcsr_test_multiplies("multiply_RT", &
                              group, mp_env, npdims, io_unit, matrix_sizes=(/50, 50, 50/), &
                              sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.TRUE., &
                              alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), &
                              bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), &
                              limits=(/1, 50, 1, 50, 1, 50/))

   CALL dbcsr_test_multiplies("multiply_SQ", &
                              group, mp_env, npdims, io_unit, matrix_sizes=(/50, 50, 50/), &
                              sparsities=(/0.0_dp, 0.0_dp, 0.0_dp/), retain_sparsity=.FALSE., &
                              alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), &
                              bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), &
                              limits=(/1, 50, 1, 50, 1, 50/))

   ! multiply-ghost ------------------------------------------------------------

   CALL dbcsr_test_multiplies("ub2", &
                              group, mp_env, npdims, io_unit, matrix_sizes=(/20, 20, 20/), &
                              sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.TRUE., &
                              alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), &
                              bs_m=(/1, 4/), bs_n=(/1, 4/), bs_k=(/1, 4/), &
                              limits=(/2, 6, 3, 7, 6, 7/))

   CALL dbcsr_test_multiplies("ub-k-ghost", &
                              group, mp_env, npdims, io_unit, matrix_sizes=(/20, 20, 20/), &
                              sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.TRUE., &
                              alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), &
                              bs_m=(/1, 4/), bs_n=(/1, 4/), bs_k=(/1, 4, 1, 0/), &
                              limits=(/2, 6, 3, 7, 2, 7/))

   CALL dbcsr_test_multiplies("ub-m-ghost", &
                              group, mp_env, npdims, io_unit, matrix_sizes=(/20, 20, 20/), &
                              sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.TRUE., &
                              alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), &
                              bs_m=(/1, 4, 1, 0/), bs_n=(/1, 4/), bs_k=(/1, 4/), &
                              limits=(/2, 6, 3, 7, 2, 7/))

   CALL dbcsr_test_multiplies("ub-mnk-ghost", &
                              group, mp_env, npdims, io_unit, matrix_sizes=(/20, 20, 20/), &
                              sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.TRUE., &
                              alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), &
                              bs_m=(/1, 4, 1, 0/), bs_n=(/1, 4, 1, 0/), bs_k=(/1, 4, 1, 0/), &
                              limits=(/2, 6, 3, 7, 2, 7/))

   CALL dbcsr_test_multiplies("ub-n-ghost", &
                              group, mp_env, npdims, io_unit, matrix_sizes=(/20, 20, 20/), &
                              sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.TRUE., &
                              alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), &
                              bs_m=(/1, 4/), bs_n=(/1, 4, 1, 0/), bs_k=(/1, 4/), &
                              limits=(/2, 6, 3, 7, 2, 7/))

   CALL dbcsr_test_multiplies("ub", &
                              group, mp_env, npdims, io_unit, matrix_sizes=(/20, 20, 20/), &
                              sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.TRUE., &
                              alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), &
                              bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), &
                              limits=(/1, 20, 1, 20, 9, 18/))

   ! end of test cases ---------------------------------------------------------

   CALL timestop(handle)

   ! clean mp environment
   CALL dbcsr_mp_release(mp_env)

   ! finalize mpi
   CALL mp_comm_free(group)

   call dbcsr_print_statistics(.true.)
   ! finalize libdbcsr
   CALL dbcsr_finalize_lib()
   CALL mp_world_finalize()

END PROGRAM dbcsr_unittest_1