LCPQ/qp2
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Fixed OpenMP

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This commit is contained in:
Anthony Scemama 2021-03-16 01:13:44 +01:00
parent 622fc1531c
commit 6635b02e1d
2 changed files with 17 additions and 13 deletions
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3
src/cipsi/pt2_stoch_routines.irp.f
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@ -287,7 +287,8 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
call write_int(6,nproc_target,'Number of threads for PT2') call write_int(6,nproc_target,'Number of threads for PT2')
call write_double(6,mem,'Memory (Gb)') call write_double(6,mem,'Memory (Gb)')
call omp_set_nested(.false.) call omp_set_max_active_levels(1)
print '(A)', '========== ======================= ===================== ===================== ===========' print '(A)', '========== ======================= ===================== ===================== ==========='

27
src/csf/sigma_vector.irp.f
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@ -232,8 +232,7 @@ end subroutine get_phase_qp_to_cfg
print *,"Norm det=",norm_det1, size(psi_coef_config,1), " Dim csf=", countcsf print *,"Norm det=",norm_det1, size(psi_coef_config,1), " Dim csf=", countcsf
!$OMP END MASTER !$OMP END MASTER
!$OMP END PARALLEL !$OMP END PARALLEL
call omp_set_max_active_levels(4)
call omp_set_nested(.True.)
END_PROVIDER END_PROVIDER
@ -987,12 +986,6 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
allocate(excitationIds_single(2,max(sze,100))) allocate(excitationIds_single(2,max(sze,100)))
allocate(excitationTypes_single(max(sze,100))) allocate(excitationTypes_single(max(sze,100)))
! !
allocate(alphas_Icfg(N_INT,2,max(sze,100)))
allocate(connectedI_alpha(N_INT,2,max(sze,100)))
allocate(idxs_connectedI_alpha(max(sze,100)))
allocate(excitationIds(2,max(sze,100)))
allocate(excitationTypes(max(sze,100)))
allocate(diagfactors(max(sze,100)))
!!! Single Excitations !!! !!! Single Excitations !!!
@ -1111,12 +1104,22 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
nholes -= 1 nholes -= 1
endif endif
enddo enddo
! enddo enddo
! !$OMP END DO !$OMP END DO
deallocate(singlesI)
deallocate(idxs_singlesI)
deallocate(excitationIds_single)
deallocate(excitationTypes_single)
allocate(alphas_Icfg(N_INT,2,max(sze,100)))
allocate(connectedI_alpha(N_INT,2,max(sze,100)))
allocate(idxs_connectedI_alpha(max(sze,100)))
allocate(excitationIds(2,max(sze,100)))
allocate(excitationTypes(max(sze,100)))
allocate(diagfactors(max(sze,100)))
! Loop over all selected configurations ! Loop over all selected configurations
! !$OMP DO SCHEDULE(dynamic,128) !$OMP DO SCHEDULE(dynamic,16)
! do i = istart_cfg,iend_cfg do i = istart_cfg,iend_cfg
! if Seniority_range > 8 then ! if Seniority_range > 8 then
! continue ! continue