diff --git a/src/ccsd/ccsd_space_orb_sub.irp.f b/src/ccsd/ccsd_space_orb_sub.irp.f index b48ca7da..b8cfab2a 100644 --- a/src/ccsd/ccsd_space_orb_sub.irp.f +++ b/src/ccsd/ccsd_space_orb_sub.irp.f @@ -192,7 +192,7 @@ subroutine run_ccsd_space_orb deallocate(H_vv,H_oo,H_vo,r1,r2,tau) ! CCSD(T) - double precision :: e_t + double precision :: e_t, e_t_err e_t = 0.d0 if (cc_par_t .and. elec_alpha_num + elec_beta_num > 2) then @@ -210,22 +210,24 @@ subroutine run_ccsd_space_orb !print*,'' ! New + e_t = uncorr_energy + energy ! For print in (T) call + e_t_err = 0.d0 + print*,'Computing (T) correction...' call wall_time(ta) ! call ccsd_par_t_space_v3(nO,nV,t1,t2,cc_space_f_o,cc_space_f_v & ! ,cc_space_v_vvvo,cc_space_v_vvoo,cc_space_v_vooo,e_t) - e_t = uncorr_energy + energy ! For print in next call call ccsd_par_t_space_stoch(nO,nV,t1,t2,cc_space_f_o,cc_space_f_v & - ,cc_space_v_vvvo,cc_space_v_vvoo,cc_space_v_vooo,e_t) + ,cc_space_v_vvvo,cc_space_v_vvoo,cc_space_v_vooo,e_t, e_t_err) call wall_time(tb) print*,'Time: ',tb-ta, ' s' print*,'' - write(*,'(A15,F18.12,A3)') ' E(CCSD(T)) = ', uncorr_energy + energy + e_t, ' Ha' - write(*,'(A15,F18.12,A3)') ' E(T) = ', e_t, ' Ha' - write(*,'(A15,F18.12,A3)') ' Correlation = ', energy + e_t, ' Ha' + write(*,'(A15,F18.12,A7,F18.12)') ' E(CCSD(T)) = ', uncorr_energy + energy + e_t, ' Ha +/- ', e_t_err + write(*,'(A15,F18.12,A7,F18.12)') ' E(T) = ', e_t, ' Ha +/- ', e_t_err + write(*,'(A15,F18.12,A7,F18.12)') ' Correlation = ', energy + e_t, ' Ha +/- ', e_t_err print*,'' endif diff --git a/src/ccsd/ccsd_t_space_orb_stoch.irp.f b/src/ccsd/ccsd_t_space_orb_stoch.irp.f index 485382e2..851b6a9f 100644 --- a/src/ccsd/ccsd_t_space_orb_stoch.irp.f +++ b/src/ccsd/ccsd_t_space_orb_stoch.irp.f @@ -1,5 +1,5 @@ ! Main -subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy) +subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy,t_error) implicit none @@ -7,7 +7,7 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ double precision, intent(in) :: t1(nO,nV), f_o(nO), f_v(nV) double precision, intent(in) :: t2(nO,nO,nV,nV) double precision, intent(in) :: v_vvvo(nV,nV,nV,nO), v_vvoo(nV,nV,nO,nO), v_vooo(nV,nO,nO,nO) - double precision, intent(inout) :: energy + double precision, intent(inout) :: energy, t_error double precision, allocatable :: X_vovv(:,:,:,:), X_ooov(:,:,:,:), X_oovv(:,:,:,:) double precision, allocatable :: T_voov(:,:,:,:), T_oovv(:,:,:,:) @@ -217,7 +217,6 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ print '(A)', ' ======================= ============== ==========' - double precision :: t_error call set_multiple_levels_omp(.False.) call wall_time(t00) imin = 1_8