diff --git a/src/casscf/densities.irp.f b/src/casscf/densities.irp.f index 3d1ff0f9..5c31b6bb 100644 --- a/src/casscf/densities.irp.f +++ b/src/casscf/densities.irp.f @@ -56,8 +56,7 @@ BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ] uu = list_act(u) do t = 1, n_act_orb tt = list_act(t) - P0tuvx(t,u,v,x) = state_av_act_two_rdm_spin_trace_mo(t,v,u,x) -! P0tuvx(t,u,v,x) = act_two_rdm_spin_trace_mo(t,v,u,x) + P0tuvx(t,u,v,x) = state_av_act_2_rdm_spin_trace_mo(t,v,u,x) enddo enddo enddo diff --git a/src/casscf/get_energy.irp.f b/src/casscf/get_energy.irp.f index 362da85d..cfb26b59 100644 --- a/src/casscf/get_energy.irp.f +++ b/src/casscf/get_energy.irp.f @@ -24,40 +24,6 @@ subroutine print_grad enddo end -subroutine routine_bis - implicit none - integer :: i,j - double precision :: accu_d,accu_od -!accu_d = 0.d0 -!accu_od = 0.d0 -!print*,'' -!print*,'' -!print*,'' -!do i = 1, mo_num -! write(*,'(100(F8.5,X))')super_ci_dm(i,:) -! accu_d += super_ci_dm(i,i) -! do j = i+1, mo_num -! accu_od += dabs(super_ci_dm(i,j) - super_ci_dm(j,i)) -! enddo -!enddo -!print*,'' -!print*,'' -!print*,'accu_d = ',accu_d -!print*,'n_elec = ',elec_num -!print*,'accu_od= ',accu_od -!print*,'' -!accu_d = 0.d0 -!do i = 1, N_det -! accu_d += psi_coef(i,1)**2 -!enddo -!print*,'accu_d = ',accu_d -!provide superci_natorb - - provide switch_mo_coef - mo_coef = switch_mo_coef - call save_mos -end - subroutine routine integer :: i,j,k,l integer :: ii,jj,kk,ll @@ -75,30 +41,11 @@ subroutine routine do ii = 1, n_act_orb i = list_act(ii) integral = get_two_e_integral(i,j,k,l,mo_integrals_map) - accu(1) += state_av_act_two_rdm_spin_trace_mo(ii,jj,kk,ll) * integral + accu(1) += state_av_act_2_rdm_spin_trace_mo(ii,jj,kk,ll) * integral enddo enddo enddo enddo print*,'accu = ',accu(1) - accu = 0.d0 - do ll = 1, n_act_orb - l = list_act(ll) - do kk = 1, n_act_orb - k = list_act(kk) - do jj = 1, n_act_orb - j = list_act(jj) - do ii = 1, n_act_orb - i = list_act(ii) - integral = get_two_e_integral(i,j,k,l,mo_integrals_map) - accu(1) += state_av_act_two_rdm_openmp_spin_trace_mo(ii,jj,kk,ll) * integral - enddo - enddo - enddo - enddo - print*,'accu = ',accu(1) - print*,'psi_energy_two_e = ',psi_energy_two_e - - print *, psi_energy_with_nucl_rep end