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OpenMP -> DGEMM in GW_ppBSE_static_kernel_C, ispin=1,2

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Abdallah Ammar 2024-08-22 18:15:47 +02:00
parent 14e95287f6
commit adf05c13ee
1 changed files with 176 additions and 34 deletions
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206
src/GW/GW_ppBSE_static_kernel_C.f90
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@ -31,6 +31,8 @@ subroutine GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,lambda,ERI
integer :: a0, aa
double precision, allocatable :: Om_tmp(:)
double precision, allocatable :: tmp_m(:,:,:)
double precision, allocatable :: tmp(:,:,:,:)
! Output variables
@ -46,19 +48,27 @@ subroutine GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,lambda,ERI
lambda4 = 4.d0 * lambda
eta2 = eta * eta
allocate(Om_tmp(nS))
allocate(tmp_m(nBas,nBas,nS))
allocate(tmp(nBas,nBas,nBas,nBas))
!$OMP PARALLEL DEFAULT(NONE) PRIVATE(m) SHARED(nS, eta2, Om, Om_tmp)
!$OMP DO
do m = 1, nS
Om_tmp(m) = Om(m) / (Om(m)*Om(m) + eta2)
eps = Om(m) / (Om(m)*Om(m) + eta2)
do c = 1, nBas
do a = 1, nBas
tmp_m(a,c,m) = eps * rho(a,c,m)
enddo
!$OMP END DO
!$OMP END PARALLEL
enddo
enddo
call dgemm("N", "T", nBas*nBas, nBas*nBas, nS, 1.d0, &
tmp_m(1,1,1), nBas*nBas, rho(1,1,1), nBas*nBas, &
0.d0, tmp(1,1,1,1), nBas*nBas)
deallocate(tmp_m)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(a, b, aa, ab, c, d, cd, m, tmp_ab) &
!$OMP SHARED(nO, nBas, nR, nS, a0, lambda4, Om_tmp, rho, KC)
!$OMP PRIVATE(a, b, aa, ab, c, d, cd, tmp_ab) &
!$OMP SHARED(nO, nBas, nR, nS, a0, lambda4, tmp, KC)
!$OMP DO
do a = nO+1, nBas-nR
aa = a0 * (a - nO - 1) - (a - nO - 1) * (a - nO) / 2 - nO
@ -75,13 +85,7 @@ subroutine GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,lambda,ERI
do d = c, nBas-nR
cd = cd + 1
KC(ab,cd) = 0d0
do m = 1, nS
KC(ab,cd) = KC(ab,cd) - rho(a,c,m) * rho(b,d,m) * Om_tmp(m) &
- rho(a,d,m) * rho(b,c,m) * Om_tmp(m)
end do
KC(ab,cd) = tmp_ab * KC(ab,cd)
KC(ab,cd) = -tmp_ab * (tmp(a,c,b,d) + tmp(a,d,b,c))
if(c .eq. d) then
KC(ab,cd) = 0.7071067811865475d0 * KC(ab,cd)
endif
@ -92,8 +96,87 @@ subroutine GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,lambda,ERI
!$OMP END DO
!$OMP END PARALLEL
deallocate(Om_tmp)
deallocate(tmp)
! do a=nO+1,nBas-nR
! do b=a,nBas-nR
! ab = ab + 1
! cd = 0
! do c=nO+1,nBas-nR
! do d=c,nBas-nR
! cd = cd + 1
!
! chi = 0d0
! do m=1,nS
! eps = Om(m)**2 + eta**2
! chi = chi - rho(a,c,m)*rho(b,d,m)*Om(m)/eps &
! - rho(a,d,m)*rho(b,c,m)*Om(m)/eps
! end do
! --- --- ---
! OpenMP implementation
! --- --- ---
!
! a0 = nBas - nR - nO
! lambda4 = 4.d0 * lambda
! eta2 = eta * eta
!
! allocate(Om_tmp(nS))
!
! !$OMP PARALLEL DEFAULT(NONE) PRIVATE(m) SHARED(nS, eta2, Om, Om_tmp)
! !$OMP DO
! do m = 1, nS
! Om_tmp(m) = Om(m) / (Om(m)*Om(m) + eta2)
! enddo
! !$OMP END DO
! !$OMP END PARALLEL
!
! !$OMP PARALLEL DEFAULT(NONE) &
! !$OMP PRIVATE(a, b, aa, ab, c, d, cd, m, tmp_ab) &
! !$OMP SHARED(nO, nBas, nR, nS, a0, lambda4, Om_tmp, rho, KC)
! !$OMP DO
! do a = nO+1, nBas-nR
! aa = a0 * (a - nO - 1) - (a - nO - 1) * (a - nO) / 2 - nO
! do b = a, nBas-nR
! ab = aa + b
!
! tmp_ab = lambda4
! if(a .eq. b) then
! tmp_ab = 0.7071067811865475d0 * lambda4
! endif
!
! cd = 0
! do c = nO+1, nBas-nR
! do d = c, nBas-nR
! cd = cd + 1
!
! KC(ab,cd) = 0d0
! do m = 1, nS
! KC(ab,cd) = KC(ab,cd) - rho(a,c,m) * rho(b,d,m) * Om_tmp(m) &
! - rho(a,d,m) * rho(b,c,m) * Om_tmp(m)
! end do
!
! KC(ab,cd) = tmp_ab * KC(ab,cd)
! if(c .eq. d) then
! KC(ab,cd) = 0.7071067811865475d0 * KC(ab,cd)
! endif
! enddo
! enddo
! enddo
! enddo
! !$OMP END DO
! !$OMP END PARALLEL
!
! deallocate(Om_tmp)
! --- --- ---
! --- --- ---
! Naive implementation
! --- --- ---
!
! ab = 0
! do a=nO+1,nBas-nR
! do b=a,nBas-nR
@ -116,6 +199,7 @@ subroutine GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,lambda,ERI
! end do
! end do
! end do
! --- --- ---
end if
@ -129,19 +213,27 @@ subroutine GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,lambda,ERI
lambda4 = 4.d0 * lambda
eta2 = eta * eta
allocate(Om_tmp(nS))
allocate(tmp_m(nBas,nBas,nS))
allocate(tmp(nBas,nBas,nBas,nBas))
!$OMP PARALLEL DEFAULT(NONE) PRIVATE(m) SHARED(nS, eta2, Om, Om_tmp)
!$OMP DO
do m = 1, nS
Om_tmp(m) = Om(m) / (Om(m)*Om(m) + eta2)
eps = Om(m) / (Om(m)*Om(m) + eta2)
do c = 1, nBas
do a = 1, nBas
tmp_m(a,c,m) = eps * rho(a,c,m)
enddo
!$OMP END DO
!$OMP END PARALLEL
enddo
enddo
call dgemm("N", "T", nBas*nBas, nBas*nBas, nS, 1.d0, &
tmp_m(1,1,1), nBas*nBas, rho(1,1,1), nBas*nBas, &
0.d0, tmp(1,1,1,1), nBas*nBas)
deallocate(tmp_m)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(a, b, aa, ab, c, d, cd, m) &
!$OMP SHARED(nO, nBas, nR, nS, a0, lambda4, Om_tmp, rho, KC)
!$OMP PRIVATE(a, b, aa, ab, c, d, cd) &
!$OMP SHARED(nO, nBas, nR, nS, a0, lambda4, tmp, KC)
!$OMP DO
do a = nO+1, nBas-nR
aa = a0 * (a - nO - 1) - (a - nO - 1) * (a - nO) / 2 - nO - 1
@ -153,13 +245,7 @@ subroutine GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,lambda,ERI
do d = c+1, nBas-nR
cd = cd + 1
KC(ab,cd) = 0d0
do m = 1, nS
KC(ab,cd) = KC(ab,cd) - rho(a,c,m) * rho(b,d,m) * Om_tmp(m) &
+ rho(a,d,m) * rho(b,c,m) * Om_tmp(m)
end do
KC(ab,cd) = lambda4 * KC(ab,cd)
KC(ab,cd) = lambda4 * (-tmp(a,c,b,d) + tmp(a,d,b,c))
enddo
enddo
enddo
@ -167,8 +253,63 @@ subroutine GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,lambda,ERI
!$OMP END DO
!$OMP END PARALLEL
deallocate(Om_tmp)
deallocate(tmp)
! --- --- ---
! OpenMP implementation
! --- --- ---
!
! a0 = nBas - nR - nO - 1
! lambda4 = 4.d0 * lambda
! eta2 = eta * eta
!
! allocate(Om_tmp(nS))
!
! !$OMP PARALLEL DEFAULT(NONE) PRIVATE(m) SHARED(nS, eta2, Om, Om_tmp)
! !$OMP DO
! do m = 1, nS
! Om_tmp(m) = Om(m) / (Om(m)*Om(m) + eta2)
! enddo
! !$OMP END DO
! !$OMP END PARALLEL
!
! !$OMP PARALLEL DEFAULT(NONE) &
! !$OMP PRIVATE(a, b, aa, ab, c, d, cd, m) &
! !$OMP SHARED(nO, nBas, nR, nS, a0, lambda4, Om_tmp, rho, KC)
! !$OMP DO
! do a = nO+1, nBas-nR
! aa = a0 * (a - nO - 1) - (a - nO - 1) * (a - nO) / 2 - nO - 1
! do b = a+1, nBas-nR
! ab = aa + b
!
! cd = 0
! do c = nO+1, nBas-nR
! do d = c+1, nBas-nR
! cd = cd + 1
!
! KC(ab,cd) = 0d0
! do m = 1, nS
! KC(ab,cd) = KC(ab,cd) - rho(a,c,m) * rho(b,d,m) * Om_tmp(m) &
! + rho(a,d,m) * rho(b,c,m) * Om_tmp(m)
! end do
!
! KC(ab,cd) = lambda4 * KC(ab,cd)
! enddo
! enddo
! enddo
! enddo
! !$OMP END DO
! !$OMP END PARALLEL
!
! deallocate(Om_tmp)
! --- --- ---
! --- --- ---
! Naive implementation
! --- --- ---
!
! ab = 0
! do a=nO+1,nBas-nR
! do b=a+1,nBas-nR
@ -191,6 +332,7 @@ subroutine GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,lambda,ERI
! end do
! end do
! end do
! --- --- ---
end if