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Code Issues Releases Wiki Activity

Removed lck

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This commit is contained in:
Anthony Scemama 2016-06-06 10:36:23 +02:00
parent 249325b911
commit f6369660bd
5 changed files with 16 additions and 30 deletions
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8
scripts/generate_h_apply.py
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@ -248,13 +248,13 @@ class H_apply(object):
"""
self.data["deinit_thread"] = """
!$ call omp_set_lock(lck)
!$OMP CRITICAL
do k=1,N_st
sum_e_2_pert_in(k) = sum_e_2_pert_in(k) + sum_e_2_pert(k)
sum_norm_pert_in(k) = sum_norm_pert_in(k) + sum_norm_pert(k)
sum_H_pert_diag_in(k) = sum_H_pert_diag_in(k) + sum_H_pert_diag(k)
enddo
!$ call omp_unset_lock(lck)
!$OMP END CRITICAL
deallocate (e_2_pert_buffer, coef_pert_buffer)
"""
self.data["size_max"] = "8192"
@ -356,12 +356,12 @@ class H_apply(object):
self.data["skip"] = """
if (i_generator < size_select_max) then
if (select_max(i_generator) < selection_criterion_min*selection_criterion_factor) then
!$ call omp_set_lock(lck)
!$OMP CRITICAL
do k=1,N_st
norm_psi(k) = norm_psi(k) + psi_coef_generators(i_generator,k)*psi_coef_generators(i_generator,k)
pt2_old(k) = 0.d0
enddo
!$ call omp_unset_lock(lck)
!$OMP END CRITICAL
cycle
endif
select_max(i_generator) = 0.d0

13
src/Determinants/H_apply.template.f
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@ -167,12 +167,6 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
double precision :: diag_H_mat_elem
integer :: iproc
integer :: jtest_vvvv
integer(omp_lock_kind), save :: lck
integer, save :: ifirst=0
if (ifirst == 0) then
!$ call omp_init_lock(lck)
ifirst=1
endif
logical :: check_double_excitation
logical :: is_a_1h1p
@ -418,8 +412,6 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generato
integer, allocatable :: ia_ja_pairs(:,:,:)
logical, allocatable :: array_pairs(:,:)
double precision :: diag_H_mat_elem
integer(omp_lock_kind), save :: lck
integer, save :: ifirst=0
integer :: iproc
integer(bit_kind) :: key_mask(N_int, 2)
@ -430,11 +422,6 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generato
logical :: is_a_1p
logical :: is_a_2p
if (ifirst == 0) then
ifirst=1
!$ call omp_init_lock(lck)
endif
do k=1,N_int
key_mask(k,1) = 0_bit_kind
key_mask(k,2) = 0_bit_kind

8
src/Determinants/H_apply_nozmq.template.f
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@ -11,7 +11,6 @@ subroutine $subroutine($params_main)
integer :: i_generator, nmax
double precision :: wall_0, wall_1
integer(omp_lock_kind) :: lck
integer(bit_kind), allocatable :: mask(:,:,:)
integer :: ispin, k
integer :: iproc
@ -23,8 +22,6 @@ subroutine $subroutine($params_main)
nmax = mod( N_det_generators,nproc )
!$ call omp_init_lock(lck)
call wall_time(wall_0)
iproc = 0
@ -129,19 +126,18 @@ subroutine $subroutine($params_main)
mask(1,1,s_hole ), mask(1,1,s_part ), &
fock_diag_tmp, i_generator, iproc $params_post)
endif
!$ call omp_set_lock(lck)
!$OMP CRITICAL
call wall_time(wall_1)
$printout_always
if (wall_1 - wall_0 > 2.d0) then
$printout_now
wall_0 = wall_1
endif
!$ call omp_unset_lock(lck)
!$OMP END CRITICAL
enddo
!$OMP END DO
deallocate( mask, fock_diag_tmp )
!$OMP END PARALLEL
!$ call omp_destroy_lock(lck)
$copy_buffer
$generate_psi_guess

1
src/Determinants/H_apply_zmq.template.f
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@ -13,7 +13,6 @@ subroutine $subroutine($params_main)
integer :: i
integer :: i_generator
double precision :: wall_0, wall_1
integer(omp_lock_kind) :: lck
integer(bit_kind), allocatable :: mask(:,:,:)
integer :: ispin, k
integer :: rc

16
src/Determinants/s2.irp.f
View File

@ -301,11 +301,13 @@ subroutine diagonalize_s2_betweenstates(keys_tmp,psi_coefs_inout,n,nmax_keys,nma
print*,''
print*,'nstates = ',nstates
allocate(s2(nstates,nstates),overlap(nstates,nstates))
!$OMP PARALLEL DO COLLAPSE(2) DEFAULT(NONE) &
!$OMP PARALLEL DO COLLAPSE(2) DEFAULT(NONE) SCHEDULE(dynamic) &
!$OMP PRIVATE(i,j) SHARED(overlap,psi_coefs_inout,nstates,n)
do i = 1, nstates
do j = i+1, nstates
if (i == j) then
do j = 1, nstates
if (i < j) then
cycle
else if (i == j) then
overlap(i,i) = u_dot_u(psi_coefs_inout(1,i),n)
else
overlap(i,j) = u_dot_v(psi_coefs_inout(1,j),psi_coefs_inout(1,i),n)
@ -321,11 +323,13 @@ subroutine diagonalize_s2_betweenstates(keys_tmp,psi_coefs_inout,n,nmax_keys,nma
call ortho_lowdin(overlap,size(overlap,1),nstates,psi_coefs_inout,size(psi_coefs_inout,1),n)
print*,'passed ortho'
!$OMP PARALLEL DO COLLAPSE(2) DEFAULT(NONE) &
!$OMP PARALLEL DO COLLAPSE(2) DEFAULT(NONE) SCHEDULE(dynamic) &
!$OMP PRIVATE(i,j) SHARED(overlap,psi_coefs_inout,nstates,n)
do i = 1, nstates
do j = i+1, nstates
if (i == j) then
do j = 1, nstates
if (i < j) then
cycle
else if (i == j) then
overlap(i,i) = u_dot_u(psi_coefs_inout(1,i),n)
else
overlap(i,j) = u_dot_v(psi_coefs_inout(1,j),psi_coefs_inout(1,i),n)