subroutine AOtoMO_ERI_GHF(nBas,nBas2,c1,c2,ERI_AO,ERI_MO) ! 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) :: nBas integer,intent(in) :: nBas2 double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas) double precision,intent(in) :: c1(nBas,nBas2) double precision,intent(in) :: c2(nBas,nBas2) ! Local variables double precision,allocatable :: scr(:,:,:,:) integer :: mu,nu,la,si integer :: i,j,k,l ! Output variables double precision,intent(out) :: ERI_MO(nBas2,nBas2,nBas2,nBas2) ! Memory allocation allocate(scr(nBas2,nBas2,nBas2,nBas2)) call dgemm('T','N',nBas**3,nBas2,nBas,1d0,ERI_AO,nBas,c1(1,1),nBas,0d0,scr,nBas**3) call dgemm('T','N',nBas**2*nBas2,nBas2,nBas,1d0,scr,nBas,c2(1,1),nBas,0d0,ERI_MO,nBas**2*nBas2) call dgemm('T','N',nBas*nBas2**2,nBas2,nBas,1d0,ERI_MO,nBas,c1(1,1),nBas,0d0,scr,nBas*nBas2**2) call dgemm('T','N',nBas2**3,nBas2,nBas,1d0,scr,nBas,c2(1,1),nBas,0d0,ERI_MO,nBas2**3) end subroutine