2020-09-18 13:52:35 +02:00
|
|
|
subroutine AOtoMO_integral_transform(bra,ket,nBas,c,ERI_AO_basis,ERI_MO_basis)
|
2019-03-19 10:13:33 +01:00
|
|
|
|
2020-09-18 13:52:35 +02:00
|
|
|
! AO to MO transformation of two-electron integrals via the semi-direct O(N^5) algorithm
|
|
|
|
|
! bra and ket are the spin of (bra|ket)
|
2019-03-19 10:13:33 +01:00
|
|
|
|
|
|
|
|
implicit none
|
2020-09-18 13:52:35 +02:00
|
|
|
include 'parameters.h'
|
2019-03-19 10:13:33 +01:00
|
|
|
|
|
|
|
|
! Input variables
|
|
|
|
|
|
2020-09-18 13:52:35 +02:00
|
|
|
integer,intent(in) :: bra
|
|
|
|
|
integer,intent(in) :: ket
|
2019-03-19 10:13:33 +01:00
|
|
|
integer,intent(in) :: nBas
|
2020-09-18 13:52:35 +02:00
|
|
|
double precision,intent(in) :: ERI_AO_basis(nBas,nBas,nBas,nBas),c(nBas,nBas,nspin)
|
2019-03-19 10:13:33 +01:00
|
|
|
|
|
|
|
|
! 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
|
2020-09-18 13:52:35 +02:00
|
|
|
|
2019-03-19 10:13:33 +01:00
|
|
|
allocate(scr(nBas,nBas,nBas,nBas))
|
|
|
|
|
|
2020-09-18 13:52:35 +02:00
|
|
|
! Four-index transform via semi-direct O(N^5) algorithm
|
|
|
|
|
|
2019-03-19 10:13:33 +01:00
|
|
|
scr(:,:,:,:) = 0d0
|
|
|
|
|
|
|
|
|
|
do l=1,nBas
|
|
|
|
|
do si=1,nBas
|
|
|
|
|
do la=1,nBas
|
|
|
|
|
do nu=1,nBas
|
|
|
|
|
do mu=1,nBas
|
2020-09-18 13:52:35 +02:00
|
|
|
scr(mu,nu,la,l) = scr(mu,nu,la,l) + ERI_AO_basis(mu,nu,la,si)*c(si,l,ket)
|
2019-03-19 10:13:33 +01:00
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
ERI_MO_basis(:,:,:,:) = 0d0
|
|
|
|
|
|
|
|
|
|
do l=1,nBas
|
|
|
|
|
do la=1,nBas
|
|
|
|
|
do nu=1,nBas
|
|
|
|
|
do i=1,nBas
|
|
|
|
|
do mu=1,nBas
|
2020-09-18 13:52:35 +02:00
|
|
|
ERI_MO_basis(i,nu,la,l) = ERI_MO_basis(i,nu,la,l) + c(mu,i,bra)*scr(mu,nu,la,l)
|
2019-03-19 10:13:33 +01:00
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
scr(:,:,:,:) = 0d0
|
|
|
|
|
|
|
|
|
|
do l=1,nBas
|
|
|
|
|
do k=1,nBas
|
|
|
|
|
do la=1,nBas
|
|
|
|
|
do nu=1,nBas
|
|
|
|
|
do i=1,nBas
|
2020-09-18 13:52:35 +02:00
|
|
|
scr(i,nu,k,l) = scr(i,nu,k,l) + ERI_MO_basis(i,nu,la,l)*c(la,k,bra)
|
2019-03-19 10:13:33 +01:00
|
|
|
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
|
2020-09-18 13:52:35 +02:00
|
|
|
ERI_MO_basis(i,j,k,l) = ERI_MO_basis(i,j,k,l) + c(nu,j,ket)*scr(i,nu,k,l)
|
2019-03-19 10:13:33 +01:00
|
|
|
enddo
|
2020-06-14 13:04:16 +02:00
|
|
|
! print*,i,k,j,l,ERI_MO_basis(i,j,k,l)
|
2019-03-19 10:13:33 +01:00
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
|
2020-06-09 21:24:37 +02:00
|
|
|
|
2019-03-19 10:13:33 +01:00
|
|
|
end subroutine AOtoMO_integral_transform
|
