diff --git a/src/tc_bi_ortho/test_tc_bi_ortho.irp.f b/src/tc_bi_ortho/test_tc_bi_ortho.irp.f index f48984ea..8afb3b25 100644 --- a/src/tc_bi_ortho/test_tc_bi_ortho.irp.f +++ b/src/tc_bi_ortho/test_tc_bi_ortho.irp.f @@ -40,22 +40,21 @@ subroutine test_slater_tc_opt if(i==j)cycle integer :: degree call get_excitation_degree(psi_det(1,1,j), psi_det(1,1,i),degree,N_int) - if(degree .ne. 1)cycle +! if(degree .ne. 1)cycle call htilde_mu_mat_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot) - call single_htilde_mu_mat_fock_bi_ortho (N_int, psi_det(1,1,j), psi_det(1,1,i), hnewmono, hnewtwoe, hnewthree, hnewtot) -! print*,'j,i',j,i -! print*,htot,hnewtot,dabs(htot-hnewtot) -! print*,hthree,hnewthree,dabs(hthree-hnewthree) - if(dabs(hthree).gt.1.d-15)then + call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hnewmono, hnewtwoe, hnewthree, hnewtot) +! if(dabs(hthree).gt.1.d-15)then + if(dabs(htot).gt.1.d-15)then ! if(dabs(htot-hnewtot).gt.1.d-8.or.dabs(htot-hnewtot).gt.dabs(htot))then i_count += 1.D0 accu += dabs(htot-hnewtot) - if(dabs(hthree-hnewthree).gt.1.d-8.or.dabs(hthree-hnewthree).gt.dabs(hthree))then +! if(dabs(hthree-hnewthree).gt.1.d-8.or.dabs(hthree-hnewthree).gt.dabs(hthree))then + if(dabs(htot-hnewtot).gt.1.d-8.or.dabs(htot-hnewtot).gt.dabs(htot))then print*,j,i call debug_det(psi_det(1,1,i),N_int) call debug_det(psi_det(1,1,j),N_int) -! print*,htot,hnewtot,dabs(htot-hnewtot) - print*,hthree,hnewthree,dabs(hthree-hnewthree) + print*,htot,hnewtot,dabs(htot-hnewtot) +! print*,hthree,hnewthree,dabs(hthree-hnewthree) stop endif endif