LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-25 13:03:28 +01:00
Code Releases Activity

Parallelized K loop

Browse Source
This commit is contained in:
Anthony Scemama 2021-03-15 15:17:05 +01:00
parent 6e634b0779
commit 0078c677d1
3 changed files with 41 additions and 15 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

5
src/csf/obtain_I_foralpha.irp.f
View File

@ -132,7 +132,10 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
starti = psi_config_data(i,1) starti = psi_config_data(i,1)
endi = psi_config_data(i,2) endi = psi_config_data(i,2)
nconnectedI += 1 nconnectedI += 1
connectedI(:,:,nconnectedI) = psi_configuration(:,:,i) do k=1,N_int
connectedI(k,1,nconnectedI) = psi_configuration(k,1,i)
connectedI(k,2,nconnectedI) = psi_configuration(k,2,i)
enddo
idxs_connectedI(nconnectedI)=starti idxs_connectedI(nconnectedI)=starti
excitationIds(1,nconnectedI)=p excitationIds(1,nconnectedI)=p
excitationIds(2,nconnectedI)=q excitationIds(2,nconnectedI)=q

41
src/csf/sigma_vector.irp.f
View File

@ -886,6 +886,7 @@ end subroutine calculate_preconditioner_cfg
subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze, istart, iend, ishift, istep) subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze, istart, iend, ishift, istep)
implicit none implicit none
use bitmasks use bitmasks
use omp_lib
BEGIN_DOC BEGIN_DOC
! Documentation for sigma-vector calculation ! Documentation for sigma-vector calculation
! !
@ -943,17 +944,18 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
real*8 :: diag_energies(n_CSF) real*8 :: diag_energies(n_CSF)
real*8 :: tmpvar, tmptot real*8 :: tmpvar, tmptot
integer(omp_lock_kind), allocatable :: lock(:)
! allocate ! allocate
allocate(alphas_Icfg(N_INT,2,max(sze,100))) allocate(alphas_Icfg(N_INT,2,max(sze,100)))
allocate(singlesI(N_INT,2,max(sze,100))) allocate(singlesI(N_INT,2,max(sze,100)))
allocate(connectedI_alpha(N_INT,2,max(sze,100)))
allocate(idxs_singlesI(max(sze,100))) allocate(idxs_singlesI(max(sze,100)))
allocate(idxs_connectedI_alpha(max(sze,100)))
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(excitationIds(2,max(sze,100))) allocate(lock(sze))
allocate(excitationTypes(max(sze,100))) do i=1,sze
allocate(diagfactors(max(sze,100))) call omp_init_lock(lock(i))
enddo
!print *," sze = ",sze !print *," sze = ",sze
call calculate_preconditioner_cfg(diag_energies) call calculate_preconditioner_cfg(diag_energies)
@ -1086,10 +1088,23 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
!!! Double Excitations !!! !!! Double Excitations !!!
call omp_set_max_active_levels(0) call omp_set_max_active_levels(1)
!$OMP parallel !$OMP parallel default(none) &
!$OMP master !$OMP private(i,Icfg,starti,endi,Nalphas_Icfg,alphas_Icfg,k,connectedI_alpha, &
!$OMP idxs_connectedI_alpha,nconnectedI,excitationIds,excitationTypes,diagfactors, &
!$OMP totcolsTKI,rowsTKI,NSOMOalpha,NSOMOI,p,q,extype,pmodel,qmodel,rowsikpq, &
!$OMP colsikpq, GIJpqrs,TKIGIJ,j,kk,l,m,TKI,CCmattmp, moi, moj, mok, mol, &
!$OMP diagfac) &
!$OMP shared(psi_configuration,NalphaIcfg_list,alphasIcfg_list,N_int,N_st, &
!$OMP AIJpqMatrixDimsList, AIJpqContainer, sze, istart_cfg, iend_cfg, &
!$OMP psi_config_data, psi_in, psi_out, lock)
allocate(connectedI_alpha(N_INT,2,max(sze,100)))
allocate(idxs_connectedI_alpha(max(sze,100)))
allocate(excitationIds(2,max(sze,100)))
allocate(excitationTypes(max(sze,100)))
allocate(diagfactors(max(sze,100)))
! Loop over all selected configurations ! Loop over all selected configurations
!$OMP DO
do i = istart_cfg,iend_cfg do i = istart_cfg,iend_cfg
! if Seniority_range > 8 then ! if Seniority_range > 8 then
@ -1240,11 +1255,12 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
do m = 1,colsikpq do m = 1,colsikpq
!tmpvar = psi_out(kk,idxs_connectedI_alpha(j)+m-1) !tmpvar = psi_out(kk,idxs_connectedI_alpha(j)+m-1)
do l = 1,rowsTKI do l = 1,rowsTKI
call omp_set_lock(lock(idxs_connectedI_alpha(j)+m-1))
do kk = 1,n_st do kk = 1,n_st
!tmpvar += AIJpqContainer(NSOMOalpha,extype,pmodel,qmodel,l,m) * TKIGIJ(kk,l,j) !tmpvar += AIJpqContainer(NSOMOalpha,extype,pmodel,qmodel,l,m) * TKIGIJ(kk,l,j)
psi_out(kk,idxs_connectedI_alpha(j)+m-1) += AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha) * TKIGIJ(kk,l,j) psi_out(kk,idxs_connectedI_alpha(j)+m-1) += AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha) * TKIGIJ(kk,l,j)
enddo enddo
!psi_out(kk,idxs_connectedI_alpha(j)+m-1) = tmpvar call omp_unset_lock(lock(idxs_connectedI_alpha(j)+m-1))
enddo enddo
enddo enddo
totcolsTKI += colsikpq totcolsTKI += colsikpq
@ -1258,7 +1274,12 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
enddo ! loop over alphas enddo ! loop over alphas
enddo ! loop over I enddo ! loop over I
!$OMP end master !$OMP end do
deallocate(connectedI_alpha)
deallocate(idxs_connectedI_alpha)
deallocate(excitationIds)
deallocate(excitationTypes)
deallocate(diagfactors)
!$OMP end parallel !$OMP end parallel
call omp_set_max_active_levels(4) call omp_set_max_active_levels(4)

4
src/csf/tree_utils.h
View File

@ -22,8 +22,10 @@ struct bin_tree {
int NBF; int NBF;
}; };
#include "/opt/intel/oneapi/mkl/2021.1.1/include/mkl_cblas.h" //#include "/opt/intel/oneapi/mkl/2021.1.1/include/mkl_cblas.h"
//#include "cblas.h" //#include "cblas.h"
#include "mkl_cblas.h"
///opt/intel/compilers_and_libraries_2020.1.217/linux/mkl/include/mkl_cblas.h
#define MAX_SOMO 32 #define MAX_SOMO 32