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OMP atomic

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This commit is contained in:
Anthony Scemama 2017-03-06 18:55:53 +01:00
parent 607164a4ac
commit 0aadde30a0
3 changed files with 11 additions and 9 deletions
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7
plugins/MRCC_Utils/davidson.irp.f
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@ -477,13 +477,12 @@ subroutine H_u_0_mrcc_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,istate_in,N_st,sze_8)
enddo
!$OMP END DO
!$OMP CRITICAL
do istate=1,N_st
do i=n,1,-1
!$OMP ATOMIC
v_0(i,istate) = v_0(i,istate) + vt(i,istate)
enddo
enddo
!$OMP END CRITICAL
deallocate(vt)
!$OMP END PARALLEL
@ -1115,14 +1114,14 @@ subroutine H_S2_u_0_mrcc_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,istate_i
! End Specific to dressing
! ------------------------
!$OMP CRITICAL
do istate=1,N_st
do i=n,1,-1
!$OMP ATOMIC
v_0(i,istate) = v_0(i,istate) + vt(istate,i)
!$OMP ATOMIC
s_0(i,istate) = s_0(i,istate) + st(istate,i)
enddo
enddo
!$OMP END CRITICAL
deallocate(vt,st)
!$OMP END PARALLEL

10
plugins/mrcepa0/dressing.irp.f
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@ -13,6 +13,7 @@ use bitmasks
integer(bit_kind),allocatable :: buf(:,:,:)
logical :: ok
logical, external :: detEq
integer, external :: omp_get_thread_num
delta_ij_mrcc = 0d0
delta_ii_mrcc = 0d0
@ -291,26 +292,30 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
dIa_sla(i_state,k_sd) = dIa(i_state) * sla
enddo
enddo
call omp_set_lock( psi_ref_lock(i_I) )
do i_state=1,N_states
if(dabs(psi_ref_coef(i_I,i_state)).ge.1.d-3)then
do l_sd=1,idx_alpha(0)
k_sd = idx_alpha(l_sd)
!$OMP ATOMIC
delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd)
!$OMP ATOMIC
delta_ii_(i_state,i_I) = delta_ii_(i_state,i_I) - dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd)
!$OMP ATOMIC
delta_ij_s2_(i_state,k_sd,i_I) = delta_ij_s2_(i_state,k_sd,i_I) + dIa_sla(i_state,k_sd)
!$OMP ATOMIC
delta_ii_s2_(i_state,i_I) = delta_ii_s2_(i_state,i_I) - dIa_sla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd)
enddo
else
delta_ii_(i_state,i_I) = 0.d0
do l_sd=1,idx_alpha(0)
k_sd = idx_alpha(l_sd)
!$OMP ATOMIC
delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + 0.5d0*dIa_hla(i_state,k_sd)
!$OMP ATOMIC
delta_ij_s2_(i_state,k_sd,i_I) = delta_ij_s2_(i_state,k_sd,i_I) + 0.5d0*dIa_sla(i_state,k_sd)
enddo
endif
enddo
call omp_unset_lock( psi_ref_lock(i_I) )
enddo
enddo
deallocate (dIa_hla,dIa_sla,hij_cache,sij_cache)
@ -329,7 +334,6 @@ end
integer :: i, j, i_state
!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc
PROVIDE psi_ref_lock
if(mrmode == 3) then
do i = 1, N_det_ref

3
src/Determinants/s2.irp.f
View File

@ -223,13 +223,12 @@ subroutine S2_u_0_nstates(v_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do istate=1,N_st
do i=n,1,-1
!$OMP ATOMIC
v_0(i,istate) = v_0(i,istate) + vt(i,istate)
enddo
enddo
!$OMP END CRITICAL
deallocate(vt)
!$OMP END PARALLEL