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