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Re-init FFT scratch in case of PW env changes (Juerg Hutter)

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This commit is contained in:
Ole Schütt 2024-09-09 15:05:08 +02:00
parent 6608d10a9a
commit 67126483bc
2 changed files with 9 additions and 0 deletions
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5
src/pw/fft_tools.F
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@ -136,6 +136,7 @@ MODULE fft_tools
PRIVATE
PUBLIC :: init_fft, fft3d, finalize_fft
PUBLIC :: fft_alloc, fft_dealloc
PUBLIC :: init_fft_scratch_pool
PUBLIC :: fft_radix_operations, fft_fw1d
PUBLIC :: FWFFT, BWFFT
PUBLIC :: FFT_RADIX_CLOSEST, FFT_RADIX_NEXT
@ -2948,6 +2949,7 @@ CONTAINS
CASE DEFAULT
CPABORT("")
CASE (100) ! fft3d_pb: full cube distribution
CPASSERT(PRESENT(fft_sizes))
mx1 = fft_sizes%mx1
my1 = fft_sizes%my1
mx2 = fft_sizes%mx2
@ -3006,6 +3008,7 @@ CONTAINS
fft_scratch_new%fft_scratch%a2buf, fft_scratch_new%fft_scratch%a1buf, fft_plan_style)
CASE (101) ! fft3d_pb: full cube distribution (dim 1)
CPASSERT(PRESENT(fft_sizes))
mx1 = fft_sizes%mx1
my1 = fft_sizes%my1
mz1 = fft_sizes%mz1
@ -3043,6 +3046,7 @@ CONTAINS
fft_scratch_new%fft_scratch%a3buf, fft_scratch_new%fft_scratch%a1buf, fft_plan_style)
CASE (200) ! fft3d_ps: plane distribution
CPASSERT(PRESENT(fft_sizes))
nx = fft_sizes%nx
ny = fft_sizes%ny
nz = fft_sizes%nz
@ -3092,6 +3096,7 @@ CONTAINS
fft_scratch_new%fft_scratch%r1buf, fft_scratch_new%fft_scratch%tbuf, fft_plan_style)
CASE (300) ! fft3d_ps: block distribution
CPASSERT(PRESENT(fft_sizes))
mx1 = fft_sizes%mx1
mx2 = fft_sizes%mx2
my1 = fft_sizes%my1

4
src/pw_env_methods.F
View file

@ -43,6 +43,7 @@ MODULE pw_env_methods
derivative_cd5,&
derivative_cd7,&
rho_dependent
USE fft_tools, ONLY: init_fft_scratch_pool
USE gaussian_gridlevels, ONLY: destroy_gaussian_gridlevel,&
gaussian_gridlevel,&
init_gaussian_gridlevel
@ -249,6 +250,9 @@ CONTAINS
END IF
NULLIFY (pw_env%pw_pools, pw_env%cube_info)
! remove fft scratch pool, as it depends on pw_env mpi group handles
CALL init_fft_scratch_pool()
!
!
! Part two, setup the pw_grids