subroutine ppGLR_B(nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,Bpp) ! Compute the B matrix of the pp channel implicit none include 'parameters.h' ! Input variables integer,intent(in) :: nBas integer,intent(in) :: nC integer,intent(in) :: nO integer,intent(in) :: nV integer,intent(in) :: nR integer,intent(in) :: nOO integer,intent(in) :: nVV double precision,intent(in) :: lambda double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) ! Local variables double precision,external :: Kronecker_delta integer :: a,b,i,j,ab,ij ! Output variables double precision,intent(out) :: Bpp(nVV,nOO) ! Build the B matrix for the spin-orbital basis ab = 0 do a=nO+1,nBas-nR do b=a+1,nBas-nR ab = ab + 1 ij = 0 do i=nC+1,nO do j=i+1,nO ij = ij + 1 Bpp(ab,ij) = lambda*(ERI(a,b,i,j) - ERI(a,b,j,i)) end do end do end do end do end subroutine