mirror of https://github.com/pfloos/quack
39 lines
1.1 KiB
Fortran
39 lines
1.1 KiB
Fortran
subroutine AOtoMO_ERI_RHF(nBas,c,ERI_AO,ERI_MO)
|
|
|
|
! AO to MO transformation of two-electron integrals via the semi-direct O(N^5) algorithm
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
! Input variables
|
|
|
|
integer,intent(in) :: nBas
|
|
double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
|
|
double precision,intent(in) :: c(nBas,nBas)
|
|
|
|
! Local variables
|
|
|
|
double precision,allocatable :: scr(:,:,:,:)
|
|
integer :: mu,nu,la,si
|
|
integer :: i,j,k,l
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: ERI_MO(nBas,nBas,nBas,nBas)
|
|
|
|
! Memory allocation
|
|
|
|
allocate(scr(nBas,nBas,nBas,nBas))
|
|
|
|
! Four-index transform via semi-direct O(N^5) algorithm
|
|
|
|
call dgemm('T','N',nBas**3,nBas,nBas,1d0,ERI_AO,nBas,c(1,1),size(c,1),0d0,scr,nBas**3)
|
|
|
|
call dgemm('T','N',nBas**3,nBas,nBas,1d0,scr,nBas,c(1,1),size(c,1),0d0,ERI_MO,nBas**3)
|
|
|
|
call dgemm('T','N',nBas**3,nBas,nBas,1d0,ERI_MO,nBas,c(1,1),size(c,1),0d0,scr,nBas**3)
|
|
|
|
call dgemm('T','N',nBas**3,nBas,nBas,1d0,scr,nBas,c(1,1),size(c,1),0d0,ERI_MO,nBas**3)
|
|
|
|
end subroutine
|