subroutine linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,B_lr) ! Compute linear response implicit none include 'parameters.h' ! Input variables logical,intent(in) :: dRPA integer,intent(in) :: ispin,nBas,nC,nO,nV,nR,nS double precision,intent(in) :: lambda double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) ! Local variables double precision :: delta_dRPA integer :: i,j,a,b,ia,jb ! Output variables double precision,intent(out) :: B_lr(nS,nS) ! Direct RPA delta_dRPA = 0d0 if(dRPA) delta_dRPA = 1d0 ! Build B matrix for singlet manifold if(ispin == 1) then ia = 0 do i=nC+1,nO do a=nO+1,nBas-nR ia = ia + 1 jb = 0 do j=nC+1,nO do b=nO+1,nBas-nR jb = jb + 1 B_lr(ia,jb) = 2d0*lambda*ERI(i,j,a,b) - (1d0 - delta_dRPA)*lambda*ERI(i,j,b,a) end do end do end do end do end if ! Build B matrix for triplet manifold if(ispin == 2) then ia = 0 do i=nC+1,nO do a=nO+1,nBas-nR ia = ia + 1 jb = 0 do j=nC+1,nO do b=nO+1,nBas-nR jb = jb + 1 B_lr(ia,jb) = - (1d0 - delta_dRPA)*lambda*ERI(i,j,b,a) end do end do end do end do end if ! Build B matrix for spin orbitals if(ispin == 3) then ia = 0 do i=nC+1,nO do a=nO+1,nBas-nR ia = ia + 1 jb = 0 do j=nC+1,nO do b=nO+1,nBas-nR jb = jb + 1 B_lr(ia,jb) = lambda*ERI(i,j,a,b) - (1d0 - delta_dRPA)*lambda*ERI(i,j,b,a) end do end do end do end do end if end subroutine linear_response_B_matrix