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Added a second dgemm.

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vijay gopal chilkuri 2021-03-17 21:49:58 +01:00
parent 267364fa0a
commit caacc5dba0
1 changed files with 33 additions and 41 deletions
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76
src/csf/sigma_vector.irp.f
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@ -1205,25 +1205,24 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
call convertOrbIdsToModelSpaceIds(alphas_Icfg(:,:,k), connectedI_alpha(:,:,j), p, q, extype, pmodel, qmodel) call convertOrbIdsToModelSpaceIds(alphas_Icfg(:,:,k), connectedI_alpha(:,:,j), p, q, extype, pmodel, qmodel)
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1) rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2) colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
allocate(CCmattmp(colsikpq,n_st)) !allocate(CCmattmp(colsikpq,n_st))
do kk = 1,n_st !do kk = 1,n_st
!do m = 1,colsikpq
! CCmattmp(m,kk) = psi_in(kk,idxs_connectedI_alpha(j)+m-1)
!enddo
!enddo
do m = 1,colsikpq do m = 1,colsikpq
CCmattmp(m,kk) = psi_in(kk,idxs_connectedI_alpha(j)+m-1) ! tmpvar = CCmattmp(m,kk)
enddo
enddo
do m = 1,colsikpq
do kk = 1,n_st
tmpvar = CCmattmp(m,kk)
do l = 1,rowsTKI do l = 1,rowsTKI
do kk = 1,n_st
!TKI(kk,l,totcolsTKI+m) = AIJpqContainer(NSOMOalpha,extype,pmodel,qmodel,l,m) * tmpvar !TKI(kk,l,totcolsTKI+m) = AIJpqContainer(NSOMOalpha,extype,pmodel,qmodel,l,m) * tmpvar
!TKI(kk,l,totcolsTKI+m) = AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha) * tmpvar !TKI(kk,l,totcolsTKI+m) = AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha) * tmpvar
!TKI(kk,l,totcolsTKI+m) = AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha) * psi_in(kk,idxs_connectedI_alpha(j)+m-1) TKI(kk,l,totcolsTKI+m) = AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha) * psi_in(kk,idxs_connectedI_alpha(j)+m-1)
TKI(kk,l,totcolsTKI+m) = AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha) !TKI(kk,l,totcolsTKI+m) = AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha) * tmpvar
enddo
TKI(kk,:,totcolsTKI+m) *= tmpvar
enddo enddo
enddo enddo
deallocate(CCmattmp) enddo
!deallocate(CCmattmp)
do m = 1,colsikpq do m = 1,colsikpq
do l = 1,nconnectedI do l = 1,nconnectedI
! <ij|kl> = (ik|jl) ! <ij|kl> = (ik|jl)
@ -1248,30 +1247,12 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
enddo enddo
! Do big BLAS ! Do big BLAS
! TODO TKI, size(TKI,1)*size(TKI,2) ! TODO TKI, size(TKI,1)*size(TKI,2)
call dgemm('N','N', rowsTKI*n_st, nconnectedI, totcolsTKI, 1.d0, & call dgemm('N','N', rowsTKI*n_st, nconnectedI, totcolsTKI, 1.d0, &
TKI, size(TKI,1)*size(TKI,2), GIJpqrs, size(GIJpqrs,1), 0.d0, & TKI, size(TKI,1)*size(TKI,2), GIJpqrs, size(GIJpqrs,1), 0.d0, &
TKIGIJ , size(TKIGIJ,1)*size(TKIGIJ,2) ) TKIGIJ , size(TKIGIJ,1)*size(TKIGIJ,2) )
!print *,"DIMs = ",rowsTKI,n_st,totcolsTKI,nconnectedI
!print *,"TKI mat"
!do kk=1,n_st
! do j=1,totcolsTKI
! print *,TKI(:,kk,j)
! enddo
! print *,"--"
!enddo
!print *,"TKIGIJ mat"
!do kk=1,n_st
! do j=1,nconnectedI
! print *,TKIGIJ(:,kk,j)
! enddo
! print *,"--"
!enddo
! Collect the result ! Collect the result
totcolsTKI = 0 totcolsTKI = 0
@ -1284,25 +1265,36 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
call convertOrbIdsToModelSpaceIds(alphas_Icfg(:,:,k), connectedI_alpha(:,:,j), p, q, extype, pmodel, qmodel) call convertOrbIdsToModelSpaceIds(alphas_Icfg(:,:,k), connectedI_alpha(:,:,j), p, q, extype, pmodel, qmodel)
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1) rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2) colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
!print *,">j=",j,rowsikpq,colsikpq, ">>",totcolsTKI,",",idxs_connectedI_alpha(j) allocate(CCmattmp(n_st,colsikpq))
CCmattmp = 0.d0
call dgemm('N','N', n_st, colsikpq, rowsTKI, 1.d0, &
TKIGIJ(1:n_st,1:rowsTKI,j), n_st, &
AIJpqContainer(1:rowsTKI,1:colsikpq,pmodel,qmodel,extype,NSOMOalpha), rowsTKI, 0.d0, &
CCmattmp, size(CCmattmp,1) )
!do kk=1,n_st
! do m=1,colsikpq
! do l=1,rowsTKI
! CCmattmp(kk,m) += TKIGIJ(kk,l,j) * AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha)
! enddo
! enddo
!enddo
do m = 1,colsikpq do m = 1,colsikpq
!tmpvar = psi_out(kk,idxs_connectedI_alpha(j)+m-1) !do l = 1,rowsTKI
do l = 1,rowsTKI
do kk = 1,n_st do kk = 1,n_st
call omp_set_lock(lock(idxs_connectedI_alpha(j)+m-1)) !call omp_set_lock(lock(idxs_connectedI_alpha(j)+m-1))
!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) psi_out(kk,idxs_connectedI_alpha(j)+m-1) += CCmattmp(kk,m)
call omp_unset_lock(lock(idxs_connectedI_alpha(j)+m-1)) !call omp_unset_lock(lock(idxs_connectedI_alpha(j)+m-1))
enddo !enddo
!psi_out(kk,idxs_connectedI_alpha(j)+m-1) = tmpvar
enddo enddo
enddo enddo
deallocate(CCmattmp)
totcolsTKI += colsikpq totcolsTKI += colsikpq
enddo enddo
deallocate(TKI) ! coefficients of CSF deallocate(TKI) ! coefficients of CSF
! Initialize the inegral container
! dims : (totcolsTKI, nconnectedI)
deallocate(GIJpqrs) ! gpqrs deallocate(GIJpqrs) ! gpqrs
deallocate(TKIGIJ) ! gpqrs deallocate(TKIGIJ) ! gpqrs