LCPQ/quack
4
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-12-22 20:35:36 +01:00
Code Releases Activity

OpenMP in ppLR_C for ispin = 1

Browse Source
This commit is contained in:
Abdallah Ammar 2024-08-22 18:15:11 +02:00
parent 8e26c35826
commit 14e95287f6
1 changed files with 63 additions and 13 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

74
src/LR/ppLR_C.f90
View File

@ -23,6 +23,8 @@ subroutine ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,lambda,e,ERI,Cpp)
double precision,external :: Kronecker_delta double precision,external :: Kronecker_delta
integer :: a,b,c,d,ab,cd integer :: a,b,c,d,ab,cd
integer :: a0, aa
double precision :: e_ab, tmp_ab, delta_ac, tmp_cd
! Output variables ! Output variables
@ -37,22 +39,70 @@ subroutine ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,lambda,e,ERI,Cpp)
if(ispin == 1) then if(ispin == 1) then
ab = 0 a0 = nBas - nR - nO
do a=nO+1,nBas-nR
do b=a,nBas-nR !$OMP PARALLEL DEFAULT(NONE) &
ab = ab + 1 !$OMP PRIVATE(a, b, aa, ab, c, d, cd, e_ab, tmp_ab, delta_ac, tmp_cd) &
!$OMP SHARED(nO, nBas, nR, a0, eF, lambda, e, ERI, Cpp)
!$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
e_ab = e(a) + e(b) - eF
tmp_ab = lambda
if(a .eq. b) then
tmp_ab = 0.7071067811865475d0 * lambda
endif
cd = 0 cd = 0
do c=nO+1,nBas-nR do c = nO+1, nBas-nR
do d=c,nBas-nR
delta_ac = 0.d0
if(a .eq. c) then
delta_ac = 1.d0
endif
do d = c, nBas-nR
cd = cd + 1 cd = cd + 1
Cpp(ab,cd) = + (e(a) + e(b) - eF)*Kronecker_delta(a,c)*Kronecker_delta(b,d) & tmp_cd = tmp_ab
+ lambda*(ERI(a,b,c,d) + ERI(a,b,d,c))/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d))) if(c .eq. d) then
tmp_cd = 0.7071067811865475d0 * tmp_ab
endif
end do Cpp(ab,cd) = 0.d0
end do if(b .eq. d) then
end do Cpp(ab,cd) = e_ab * delta_ac
end do endif
Cpp(ab,cd) = Cpp(ab,cd) + tmp_cd * (ERI(a,b,c,d) + ERI(a,b,d,c))
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
! ab = 0
! 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
!
! Cpp(ab,cd) = + (e(a) + e(b) - eF)*Kronecker_delta(a,c)*Kronecker_delta(b,d) &
! + lambda*(ERI(a,b,c,d) + ERI(a,b,d,c))/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
!
! end do
! end do
! end do
! end do
end if end if