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Abdallah Ammar 2024-08-19 18:44:03 +02:00
parent 989bd99f17
commit 50bfb261ca
1 changed files with 119 additions and 95 deletions
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76
src/GT/GTpp_excitation_density.f90
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@ -47,11 +47,10 @@ subroutine GTpp_excitation_density(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,rho1
print*, "ispin = ", ispin print*, "ispin = ", ispin
!$OMP PARALLEL & !$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(nC,nBas,nR,nO,nVV,nOO,rho1,rho2,ERI,X1,Y1,X2,Y2) & !$OMP PRIVATE(p, q, a, b, ab, c, d, cd, i, j, ij, k, l, kl) &
!$OMP PRIVATE(q,p,ab,cd,kl,ij) & !$OMP SHARED(nC, nBas, nR, nO, rho1, rho2, ERI, X1, Y1, X2, Y2)
!$OMP DEFAULT(NONE) !$OMP DO COLLAPSE(2)
!$OMP DO
do q=nC+1,nBas-nR do q=nC+1,nBas-nR
do p=nC+1,nBas-nR do p=nC+1,nBas-nR
@ -128,63 +127,81 @@ subroutine GTpp_excitation_density(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,rho1
print*, "ispin = ", ispin print*, "ispin = ", ispin
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(p, q, a, b, ab, c, d, cd, i, j, ij, k, l, kl) &
!$OMP SHARED(nC, nBas, nR, nO, rho1, rho2, ERI, X1, Y1, X2, Y2)
!$OMP DO COLLAPSE(2)
do q = nC+1, nBas-nR do q = nC+1, nBas-nR
do p = nC+1, nBas-nR do p = nC+1, nBas-nR
ab = 0 ab = 0
do a = nO+1, nBas-nR do a = nO+1, nBas-nR
do b = a+1, nBas-nR do b = a+1, nBas-nR
ab = ab + 1 ab = ab + 1
cd = 0 cd = 0
do c = nO+1, nBas-nR do c = nO+1, nBas-nR
do d = c+1, nBas-nR do d = c+1, nBas-nR
cd = cd + 1 cd = cd + 1
rho1(p,q,ab) = rho1(p,q,ab) & rho1(p,q,ab) = rho1(p,q,ab) &
+ (ERI(p,q,c,d) - ERI(p,q,d,c))*X1(cd,ab) + (ERI(p,q,c,d) - ERI(p,q,d,c))*X1(cd,ab)
end do end do ! d
end do end do ! c
kl = 0 kl = 0
do k = nC+1, nO do k = nC+1, nO
do l = k+1, nO do l = k+1, nO
kl = kl + 1 kl = kl + 1
rho1(p,q,ab) = rho1(p,q,ab) & rho1(p,q,ab) = rho1(p,q,ab) &
+ (ERI(p,q,k,l) - ERI(p,q,l,k))*Y1(kl,ab) + (ERI(p,q,k,l) - ERI(p,q,l,k))*Y1(kl,ab)
end do end do ! l
end do end do ! k
end do end do ! b
end do end do ! a
ij = 0 ij = 0
do i = nC+1, nO do i = nC+1, nO
do j = i+1, nO do j = i+1, nO
ij = ij + 1 ij = ij + 1
cd = 0 cd = 0
do c = nO+1, nBas-nR do c = nO+1, nBas-nR
do d = c+1, nBas-nR do d = c+1, nBas-nR
cd = cd + 1 cd = cd + 1
rho2(p,q,ij) = rho2(p,q,ij) & rho2(p,q,ij) = rho2(p,q,ij) &
+ (ERI(p,q,c,d) - ERI(p,q,d,c))*X2(cd,ij) + (ERI(p,q,c,d) - ERI(p,q,d,c))*X2(cd,ij)
end do end do ! d
end do end do ! c
kl = 0 kl = 0
do k = nC+1, nO do k = nC+1, nO
do l = k+1, nO do l = k+1, nO
kl = kl + 1 kl = kl + 1
rho2(p,q,ij) = rho2(p,q,ij) & rho2(p,q,ij) = rho2(p,q,ij) &
+ (ERI(p,q,k,l) - ERI(p,q,l,k))*Y2(kl,ij) + (ERI(p,q,k,l) - ERI(p,q,l,k))*Y2(kl,ij)
end do end do ! l
end do end do ! k
end do end do ! j
end do end do ! i
end do end do ! p
end do end do ! q
!$OMP END DO
!$OMP END PARALLEL
end if end if
@ -196,25 +213,26 @@ subroutine GTpp_excitation_density(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,rho1
print*, "ispin = ", ispin print*, "ispin = ", ispin
!$OMP PARALLEL & !$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(nC,nBas,nR,nO,nVV,nOO,rho1,rho2,ERI,X1,Y1,X2,Y2) & !$OMP PRIVATE(p, q, a, b, ab, c, d, cd, i, j, ij, k, l, kl) &
!$OMP PRIVATE(q,p,ab,cd,kl,ij,c,d,k,l) & !$OMP SHARED(nC, nBas, nR, nO, rho1, rho2, ERI, X1, Y1, X2, Y2)
!$OMP DEFAULT(NONE) !$OMP DO COLLAPSE(2)
!$OMP DO
do q = nC+1, nBas-nR do q = nC+1, nBas-nR
do p = nC+1, nBas-nR do p = nC+1, nBas-nR
! do ab=1,nVV
ab = 0 ab = 0
do a = nO+1, nBas-nR do a = nO+1, nBas-nR
do b = nO+1, nBas-nR do b = nO+1, nBas-nR
ab = ab + 1 ab = ab + 1
cd = 0 cd = 0
do c = nO+1, nBas-nR do c = nO+1, nBas-nR
do d = nO+1, nBas-nR do d = nO+1, nBas-nR
cd = cd + 1 cd = cd + 1
rho1(p,q,ab) = rho1(p,q,ab) + ERI(p,q,c,d)*X1(cd,ab) rho1(p,q,ab) = rho1(p,q,ab) + ERI(p,q,c,d)*X1(cd,ab)
end do end do
end do end do
@ -222,7 +240,9 @@ subroutine GTpp_excitation_density(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,rho1
kl = 0 kl = 0
do k = nC+1, nO do k = nC+1, nO
do l = nC+1, nO do l = nC+1, nO
kl = kl + 1 kl = kl + 1
rho1(p,q,ab) = rho1(p,q,ab) + ERI(p,q,k,l)*Y1(kl,ab) rho1(p,q,ab) = rho1(p,q,ab) + ERI(p,q,k,l)*Y1(kl,ab)
end do end do
end do end do
@ -230,16 +250,18 @@ subroutine GTpp_excitation_density(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,rho1
end do end do
end do end do
! do ij=1,nOO
ij = 0 ij = 0
do i = nC+1, nO do i = nC+1, nO
do j = nC+1, nO do j = nC+1, nO
ij = ij + 1 ij = ij + 1
cd = 0 cd = 0
do c = nO+1, nBas-nR do c = nO+1, nBas-nR
do d = nO+1, nBas-nR do d = nO+1, nBas-nR
cd = cd + 1 cd = cd + 1
rho2(p,q,ij) = rho2(p,q,ij) + ERI(p,q,c,d)*X2(cd,ij) rho2(p,q,ij) = rho2(p,q,ij) + ERI(p,q,c,d)*X2(cd,ij)
end do end do
end do end do
@ -247,7 +269,9 @@ subroutine GTpp_excitation_density(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,rho1
kl = 0 kl = 0
do k = nC+1, nO do k = nC+1, nO
do l = nC+1, nO do l = nC+1, nO
kl = kl + 1 kl = kl + 1
rho2(p,q,ij) = rho2(p,q,ij) + ERI(p,q,k,l)*Y2(kl,ij) rho2(p,q,ij) = rho2(p,q,ij) + ERI(p,q,k,l)*Y2(kl,ij)
end do end do
end do end do