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Accelerated openmp

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This commit is contained in:
Anthony Scemama 2014-06-02 18:49:34 +02:00
parent a67225a1a3
commit 79ad24bee4
2 changed files with 49 additions and 7 deletions
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2
scripts/generate_h_apply.py
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@ -118,7 +118,6 @@ class H_apply(object):
double precision :: sum_H_pert_diag(N_st)
double precision, allocatable :: e_2_pert_buffer(:,:)
double precision, allocatable :: coef_pert_buffer(:,:)
!$ call omp_init_lock(lck)
ASSERT (Nint == N_int)
"""
self.data["init_thread"] = """
@ -149,7 +148,6 @@ class H_apply(object):
sum_norm_pert,sum_H_pert_diag,N_st,N_int)
"""%(pert,)
self.data["finalization"] = """
!$ call omp_destroy_lock(lck)
"""
self.data["copy_buffer"] = ""
self.data["generate_psi_guess"] = ""

54
src/Dets/H_apply_template.f
View File

@ -28,7 +28,11 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
integer, allocatable :: ia_ja_pairs(:,:,:)
double precision :: diag_H_mat_elem
integer :: iproc
integer(omp_lock_kind) :: lck
integer(omp_lock_kind), save :: lck, ifirst=0
if (ifirst == 0) then
ifirst=1
!$ call omp_init_lock(lck)
endif
PROVIDE H_apply_threshold
$initialization
@ -246,7 +250,11 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator $parameters
integer, allocatable :: ia_ja_pairs(:,:,:)
double precision :: diag_H_mat_elem
integer :: iproc
integer(omp_lock_kind) :: lck
integer(omp_lock_kind), save :: lck, ifirst=0
if (ifirst == 0) then
ifirst=1
!$ call omp_init_lock(lck)
endif
PROVIDE H_apply_threshold
$initialization
@ -335,6 +343,7 @@ end
subroutine $subroutine($params_main)
implicit none
use omp_lib
use bitmasks
BEGIN_DOC
! Calls H_apply on the HF determinant and selects all connected single and double
@ -343,12 +352,23 @@ subroutine $subroutine($params_main)
$decls_main
integer :: i_generator, k, nmax
double precision :: wall_0, wall_1, wall_2, d
integer(omp_lock_kind) :: lck
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map N_det_selectors psi_generators
integer :: i_generator, k
double precision :: wall_0, wall_1, wall_2
PROVIDE psi_det_sorted_bit coef_hf_selector
nmax = ( N_det_generators/nproc ) *nproc
call wall_time(wall_1)
do i_generator=1,N_det_generators
!$ call omp_init_lock(lck)
!$OMP PARALLEL DEFAULT(SHARED) &
!$OMP PRIVATE(i_generator,wall_2)
!$OMP DO SCHEDULE(guided)
do i_generator=1,nmax
if (abort_here) then
cycle
endif
call $subroutine_diexc(psi_generators(1,1,i_generator), &
generators_bitmask(1,1,d_hole1,i_bitmask_gen), &
generators_bitmask(1,1,d_part1,i_bitmask_gen), &
@ -359,9 +379,33 @@ subroutine $subroutine($params_main)
generators_bitmask(1,1,s_hole ,i_bitmask_gen), &
generators_bitmask(1,1,s_part ,i_bitmask_gen), &
i_generator $params_post)
!$ call omp_set_lock(lck)
call wall_time(wall_2)
$printout_always
if (wall_2 - wall_0 > 2.d0) then
wall_0 = wall_2
$printout_now
endif
!$ call omp_unset_lock(lck)
enddo
!$OMP END DO NOWAIT
!$OMP END PARALLEL
!$ call omp_destroy_lock(lck)
do i_generator=nmax+1,N_det_generators
if (abort_here) then
exit
endif
call $subroutine_diexc(psi_generators(1,1,i_generator), &
generators_bitmask(1,1,d_hole1,i_bitmask_gen), &
generators_bitmask(1,1,d_part1,i_bitmask_gen), &
generators_bitmask(1,1,d_hole2,i_bitmask_gen), &
generators_bitmask(1,1,d_part2,i_bitmask_gen), &
i_generator $params_post)
call $subroutine_monoexc(psi_generators(1,1,i_generator), &
generators_bitmask(1,1,s_hole ,i_bitmask_gen), &
generators_bitmask(1,1,s_part ,i_bitmask_gen), &
i_generator $params_post)
call wall_time(wall_2)
$printout_always
if (wall_2 - wall_0 > 2.d0) then