subroutine form_r1(hvv,hoo,hvo,t1,t2,tau,r1) ! Form tau in CCSD implicit none ! Input variables double precision,intent(in) :: hvv(spin_vir_num,spin_vir_num) double precision,intent(in) :: hoo(spin_occ_num,spin_occ_num) double precision,intent(in) :: hvo(spin_vir_num,spin_occ_num) double precision,intent(in) :: t1(spin_occ_num,spin_vir_num) double precision,intent(in) :: t2(spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num) double precision,intent(in) :: tau(spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num) ! Local variables integer :: i,j,k,l integer :: a,b,c,d ! Output variables double precision,intent(out) :: r1(spin_occ_num,spin_vir_num) r1(:,:) = 0d0 do a=1,spin_vir_num do i=1,spin_occ_num do b=1,spin_vir_num r1(i,a) = r1(i,a) + hvv(b,a)*t1(i,b) end do do j=1,spin_occ_num r1(i,a) = r1(i,a) - hoo(i,j)*t1(j,a) end do do j=1,spin_occ_num do b=1,spin_vir_num r1(i,a) = r1(i,a) + hvo(b,j)*(t2(i,j,a,b) + t1(i,b)*t1(j,a)) end do end do do b=1,spin_vir_num do j=1,spin_occ_num r1(i,a) = r1(i,a) + OVVO(i,b,a,j)*t1(j,b) end do end do do c=1,spin_vir_num do b=1,spin_vir_num do j=1,spin_occ_num r1(i,a) = r1(i,a) - OVVV(j,a,b,c)*tau(i,j,b,c) end do end do end do do b=1,spin_vir_num do k=1,spin_occ_num do j=1,spin_occ_num r1(i,a) = r1(i,a) - OOOV(j,k,i,b)*tau(j,k,a,b) end do end do end do end do end do end subroutine form_r1