mirror of
https://github.com/pfloos/quack
synced 2024-06-20 04:02:18 +02:00
104 lines
3.0 KiB
Fortran
104 lines
3.0 KiB
Fortran
subroutine AOtoMO_integral_transform(bra1,bra2,ket1,ket2,nBas,c,ERI_AO_basis,ERI_MO_basis)
|
|
|
|
! AO to MO transformation of two-electron integrals via the semi-direct O(N^5) algorithm
|
|
! bra and ket are the spin of (bra1 bra2|ket1 ket2)
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
! Input variables
|
|
|
|
integer,intent(in) :: bra1,bra2
|
|
integer,intent(in) :: ket1,ket2
|
|
integer,intent(in) :: nBas
|
|
double precision,intent(in) :: ERI_AO_basis(nBas,nBas,nBas,nBas),c(nBas,nBas,nspin)
|
|
|
|
! Local variables
|
|
|
|
double precision,allocatable :: scr(:,:,:,:)
|
|
integer :: mu,nu,la,si,i,j,k,l
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: ERI_MO_basis(nBas,nBas,nBas,nBas)
|
|
|
|
! Memory allocation
|
|
|
|
allocate(scr(nBas,nBas,nBas,nBas))
|
|
|
|
! Four-index transform via semi-direct O(N^5) algorithm
|
|
|
|
! scr(:,:,:,:) = 0d0
|
|
|
|
! ! do l=1,nBas
|
|
! ! do si=1,nBas
|
|
! ! do la=1,nBas
|
|
! ! do nu=1,nBas
|
|
! ! do mu=1,nBas
|
|
! ! scr(mu,nu,la,l) = scr(mu,nu,la,l) + ERI_AO_basis(mu,nu,la,si)*c(si,l,ket2)
|
|
! ! enddo
|
|
! ! enddo
|
|
! ! enddo
|
|
! ! enddo
|
|
! ! enddo
|
|
|
|
! call dgemm ('N', 'N', nBas*nBas*nBas, nBas, nBas, 1d0, ERI_AO_basis(1,1,1,1), &
|
|
! size(ERI_AO_basis,1)*size(ERI_AO_basis,2)*size(ERI_AO_basis,3), c(1,1,ket2), &
|
|
! size(c,1), 0d0, scr, size(scr,1)*size(scr,2)*size(scr,3) )
|
|
|
|
! ERI_MO_basis(:,:,:,:) = 0d0
|
|
|
|
! ! do l=1,nBas
|
|
! ! do la=1,nBas
|
|
! ! do nu=1,nBas
|
|
! ! do i=1,nBas
|
|
! ! do mu=1,nBas
|
|
! ! ERI_MO_basis(i,nu,la,l) = ERI_MO_basis(i,nu,la,l) + c(mu,i,bra1)*scr(mu,nu,la,l)
|
|
! ! enddo
|
|
! ! enddo
|
|
! ! enddo
|
|
! ! enddo
|
|
! ! enddo
|
|
|
|
! call dgemm ('T', 'N', nBas, nBas*nBas*nBas, nBas, 1d0, c(1,1,bra1), size(c,1), &
|
|
! scr(1,1,1,1), size(scr,1), 0d0, ERI_MO_basis, size(ERI_MO_basis,1))
|
|
|
|
! scr(:,:,:,:) = 0d0
|
|
|
|
! do l=1,nBas
|
|
! do k=1,nBas
|
|
! do la=1,nBas
|
|
! do nu=1,nBas
|
|
! do i=1,nBas
|
|
! scr(i,nu,k,l) = scr(i,nu,k,l) + ERI_MO_basis(i,nu,la,l)*c(la,k,bra2)
|
|
! enddo
|
|
! enddo
|
|
! enddo
|
|
! enddo
|
|
! enddo
|
|
|
|
! ERI_MO_basis(:,:,:,:) = 0d0
|
|
|
|
! do l=1,nBas
|
|
! do k=1,nBas
|
|
! do j=1,nBas
|
|
! do i=1,nBas
|
|
! do nu=1,nBas
|
|
! ERI_MO_basis(i,j,k,l) = ERI_MO_basis(i,j,k,l) + c(nu,j,ket1)*scr(i,nu,k,l)
|
|
! enddo
|
|
! ! write(11,'(I5,I5,I5,I5,F16.10)') i,j,k,l,ERI_MO_basis(i,j,k,l)
|
|
! enddo
|
|
! enddo
|
|
! enddo
|
|
! enddo
|
|
|
|
call dgemm ('T', 'N', nBas**3, nBas, nBas, 1d0, ERI_AO_basis, nBas, c(1,1,bra2), size(c,1), 0d0, scr, nBas**3)
|
|
|
|
call dgemm ('T', 'N', nBas**3, nBas, nBas, 1d0, scr, nBas, c(1,1,bra1), size(c,1), 0d0, ERI_MO_basis, nBas**3)
|
|
|
|
call dgemm ('T', 'N', nBas**3, nBas, nBas, 1d0, ERI_MO_basis, nBas, c(1,1,ket1), size(c,1), 0d0, scr, nBas**3)
|
|
|
|
call dgemm ('T', 'N', nBas**3, nBas, nBas, 1d0, scr, nBas, c(1,1,ket2), size(c,1), 0d0, ERI_MO_basis, nBas**3)
|
|
|
|
end subroutine AOtoMO_integral_transform
|