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MKL/FFTW3: append fftw to MKL's include directory

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- Account for missing include directory to include "fftw3.f03".
- Code cleanup (fftw3_lib.F).
This commit is contained in:
Hans Pabst 2025-07-15 13:11:02 +02:00
parent 387710a27f
commit ae240b2ef6
2 changed files with 21 additions and 15 deletions
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8
CMakeLists.txt
View file

@ -656,12 +656,18 @@ if(CP2K_USE_FFTW3)
))
message(
FATAL_ERROR
"FFTW3 was compiled without openmp support (--enable-openmp option in the FFTW3 build system)."
"FFTW3 was compiled without openmp support (--enable-openmp option in the FFTW3 build system)."
)
endif()
set(CP2K_USE_FFTW3_ ON)
else()
message("-- Using the MKL implementation of FFTW3.")
foreach(DIR ${CP2K_BLAS_INCLUDE_DIRS})
if(EXISTS ${DIR}/fftw)
list(APPEND CP2K_FFTW3_INCLUDE_DIRS ${DIR}/fftw)
include_directories(${DIR}/fftw)
endif()
endforeach()
set(CP2K_USE_FFTW3_MKL_ ON)
endif()
endif()

28
src/pw/fft/fftw3_lib.F
View file

@ -37,7 +37,7 @@ MODULE fftw3_lib
PUBLIC :: fftw3_destroy_plan, fftw3_create_plan_1dm, fftw3_create_plan_3d
PUBLIC :: fftw_alloc, fftw_dealloc
#if defined ( __FFTW3 )
#if defined(__FFTW3)
#include "fftw3.f03"
#endif
@ -88,7 +88,7 @@ CONTAINS
END SUBROUTINE fftw_dealloc_complex_${dim}$d
#:endfor
#if defined ( __FFTW3 )
#if defined(__FFTW3)
! **************************************************************************************************
!> \brief A workaround that allows us to compile with -Werror=unused-parameter
! **************************************************************************************************
@ -142,7 +142,7 @@ CONTAINS
CHARACTER(LEN=*), INTENT(IN) :: wisdom_file
LOGICAL :: ionode
#if defined ( __FFTW3 )
#if defined(__FFTW3)
CHARACTER(LEN=1, KIND=C_CHAR), DIMENSION(:), ALLOCATABLE :: wisdom_file_name_c
INTEGER :: file_name_length, i, iunit, istat
INTEGER(KIND=C_INT) :: isuccess
@ -183,7 +183,7 @@ CONTAINS
CHARACTER(LEN=*), INTENT(IN) :: wisdom_file
#if defined ( __FFTW3 )
#if defined(__FFTW3)
CHARACTER(LEN=1, KIND=C_CHAR), DIMENSION(:), ALLOCATABLE :: wisdom_file_name_c
INTEGER :: file_name_length, i, istat, iunit
INTEGER(KIND=C_INT) :: isuccess
@ -467,7 +467,7 @@ CONTAINS
fft_direction, fftw_plan_type, hm_rank
LOGICAL, INTENT(OUT) :: valid
#if defined (__FFTW3)
#if defined(__FFTW3)
TYPE(fftw_iodim) :: dim(2), hm(2)
INTEGER :: i
@ -516,7 +516,7 @@ CONTAINS
IMPLICIT NONE
LOGICAL :: guru_supported
#if defined ( __FFTW3 )
#if defined(__FFTW3)
INTEGER :: dim_n(2), dim_istride(2), dim_ostride(2), &
howmany_n(2), howmany_istride(2), howmany_ostride(2)
TYPE(C_PTR) :: test_plan
@ -658,7 +658,7 @@ CONTAINS
COMPLEX(KIND=dp), DIMENSION(*), INTENT(INOUT) :: zin
COMPLEX(KIND=dp), DIMENSION(*), INTENT(INOUT) :: zout
INTEGER :: plan_style
#if defined ( __FFTW3 )
#if defined(__FFTW3)
INTEGER :: n1, n2, n3
INTEGER :: nt
INTEGER :: rows_per_th
@ -685,7 +685,7 @@ CONTAINS
CPABORT("fftw3_create_plan_3d")
END SELECT
#if defined (__FFTW3_UNALIGNED)
#if defined(__FFTW3_UNALIGNED)
fftw_plan_type = fftw_plan_type + FFTW_UNALIGNED
#endif
@ -843,7 +843,7 @@ CONTAINS
INTEGER, INTENT(IN) :: istride, ostride
COMPLEX(KIND=dp), DIMENSION(*), INTENT(INOUT) :: input, output
TYPE(C_PTR) :: plan, plan_r
#if defined (__FFTW3)
#if defined(__FFTW3)
INTEGER :: i_off, o_off
INTEGER :: th_planA, th_planB
INTEGER :: rows_per_thread, rows_per_thread_r
@ -910,7 +910,7 @@ CONTAINS
COMPLEX(KIND=dp), DIMENSION(*), INTENT(INOUT), TARGET:: zin
COMPLEX(KIND=dp), DIMENSION(*), INTENT(INOUT), TARGET:: zout
INTEGER, INTENT(OUT) :: stat
#if defined ( __FFTW3 )
#if defined(__FFTW3)
COMPLEX(KIND=dp), POINTER :: xout(:)
COMPLEX(KIND=dp), ALLOCATABLE :: tmp1(:)
INTEGER :: n1, n2, n3
@ -1002,7 +1002,7 @@ CONTAINS
COMPLEX(KIND=dp), DIMENSION(*), INTENT(IN) :: zin
COMPLEX(KIND=dp), DIMENSION(*), INTENT(IN) :: zout
INTEGER, INTENT(IN) :: plan_style
#if defined ( __FFTW3 )
#if defined(__FFTW3)
INTEGER :: ii, di, io, DO, num_threads, num_rows
INTEGER :: fftw_plan_type
@ -1019,7 +1019,7 @@ CONTAINS
CPABORT("fftw3_create_plan_1dm")
END SELECT
#if defined (__FFTW3_UNALIGNED)
#if defined(__FFTW3_UNALIGNED)
fftw_plan_type = fftw_plan_type + FFTW_UNALIGNED
#endif
num_threads = 1
@ -1094,7 +1094,7 @@ CONTAINS
TYPE(fft_plan_type), INTENT(INOUT) :: plan
#if defined ( __FFTW3 )
#if defined(__FFTW3)
!$ IF (plan%need_alt_plan) THEN
!$ CALL fftw_destroy_plan(plan%alt_fftw_plan)
!$ END IF
@ -1172,7 +1172,7 @@ CONTAINS
!$ num_rows = plan%num_rows
!$ END IF
#if defined ( __FFTW3 )
#if defined(__FFTW3)
!$OMP MASTER
stat = 1
!$OMP END MASTER