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GW_ppBSE_static_kernel_C for ispin = 2

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Abdallah Ammar 2024-08-22 16:44:16 +02:00
parent bb4729192e
commit af65a4d69c
1 changed files with 64 additions and 18 deletions
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82
src/GW/GW_ppBSE_static_kernel_C.f90
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@ -71,7 +71,7 @@ subroutine GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,lambda,ERI
endif endif
cd = 0 cd = 0
do c = nO + 1, nBas-nR do c = nO+1, nBas-nR
do d = c, nBas-nR do d = c, nBas-nR
cd = cd + 1 cd = cd + 1
@ -92,6 +92,8 @@ subroutine GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,lambda,ERI
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
deallocate(Om_tmp)
! ab = 0 ! ab = 0
! do a=nO+1,nBas-nR ! do a=nO+1,nBas-nR
! do b=a,nBas-nR ! do b=a,nBas-nR
@ -123,28 +125,72 @@ subroutine GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,lambda,ERI
if(ispin == 2) then if(ispin == 2) then
ab = 0 a0 = nBas - nR - nO - 1
do a=nO+1,nBas-nR lambda4 = 4.d0 * lambda
do b=a+1,nBas-nR eta2 = eta * eta
ab = ab + 1
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 cd = 0
do c=nO+1,nBas-nR do c = nO+1, nBas-nR
do d=c+1,nBas-nR do d = c+1, nBas-nR
cd = cd + 1 cd = cd + 1
chi = 0d0 KC(ab,cd) = 0d0
do m=1,nS do m = 1, nS
eps = Om(m)**2 + eta**2 KC(ab,cd) = KC(ab,cd) - rho(a,c,m) * rho(b,d,m) * Om_tmp(m) &
chi = chi - rho(a,c,m)*rho(b,d,m)*Om(m)/eps & + rho(a,d,m) * rho(b,c,m) * Om_tmp(m)
+ rho(a,d,m)*rho(b,c,m)*Om(m)/eps
end do end do
KC(ab,cd) = 4d0*lambda*chi
end do KC(ab,cd) = lambda4 * KC(ab,cd)
end do enddo
end do enddo
end do enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
deallocate(Om_tmp)
! ab = 0
! do a=nO+1,nBas-nR
! do b=a+1,nBas-nR
! ab = ab + 1
! cd = 0
! do c=nO+1,nBas-nR
! do d=c+1,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
!
! KC(ab,cd) = 4d0*lambda*chi
!
! end do
! end do
! end do
! end do
end if end if