LCPQ/quack
4
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-08-28 23:32:04 +02:00
Code Releases Activity

OpenMP for tmp_m in GW_ppBSE_static_kernel_C

Browse Source
This commit is contained in:
Abdallah Ammar 2024-08-22 18:35:17 +02:00
parent 675fc77acc
commit 368cd7adf9
1 changed files with 12 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

12
src/GW/GW_ppBSE_static_kernel_C.f90
View File

@ -51,6 +51,10 @@ subroutine GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,lambda,ERI
allocate(tmp_m(nBas,nBas,nS))
allocate(tmp(nBas,nBas,nBas,nBas))
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(m, c, a, eps) &
!$OMP SHARED(nS, nBas, eta2, Om, rho, tmp_m)
!$OMP DO
do m = 1, nS
eps = Om(m) / (Om(m)*Om(m) + eta2)
do c = 1, nBas
@ -59,6 +63,8 @@ subroutine GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,lambda,ERI
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm("N", "T", nBas*nBas, nBas*nBas, nS, 1.d0, &
tmp_m(1,1,1), nBas*nBas, rho(1,1,1), nBas*nBas, &
@ -216,6 +222,10 @@ subroutine GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,lambda,ERI
allocate(tmp_m(nBas,nBas,nS))
allocate(tmp(nBas,nBas,nBas,nBas))
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(m, c, a, eps) &
!$OMP SHARED(nS, nBas, eta2, Om, rho, tmp_m)
!$OMP DO
do m = 1, nS
eps = Om(m) / (Om(m)*Om(m) + eta2)
do c = 1, nBas
@ -224,6 +234,8 @@ subroutine GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,lambda,ERI
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm("N", "T", nBas*nBas, nBas*nBas, nS, 1.d0, &
tmp_m(1,1,1), nBas*nBas, rho(1,1,1), nBas*nBas, &