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Added print of the error bar in (T)

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Anthony Scemama 2024-05-27 12:58:07 +02:00
parent 09d9a814d2
commit ed8cfdc599
2 changed files with 10 additions and 9 deletions
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14
src/ccsd/ccsd_space_orb_sub.irp.f
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@ -192,7 +192,7 @@ subroutine run_ccsd_space_orb
deallocate(H_vv,H_oo,H_vo,r1,r2,tau) deallocate(H_vv,H_oo,H_vo,r1,r2,tau)
! CCSD(T) ! CCSD(T)
double precision :: e_t double precision :: e_t, e_t_err
e_t = 0.d0 e_t = 0.d0
if (cc_par_t .and. elec_alpha_num + elec_beta_num > 2) then if (cc_par_t .and. elec_alpha_num + elec_beta_num > 2) then
@ -210,22 +210,24 @@ subroutine run_ccsd_space_orb
!print*,'' !print*,''
! New ! New
e_t = uncorr_energy + energy ! For print in (T) call
e_t_err = 0.d0
print*,'Computing (T) correction...' print*,'Computing (T) correction...'
call wall_time(ta) call wall_time(ta)
! call ccsd_par_t_space_v3(nO,nV,t1,t2,cc_space_f_o,cc_space_f_v & ! 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) ! ,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 & 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) call wall_time(tb)
print*,'Time: ',tb-ta, ' s' print*,'Time: ',tb-ta, ' s'
print*,'' print*,''
write(*,'(A15,F18.12,A3)') ' E(CCSD(T)) = ', uncorr_energy + 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,A3)') ' E(T) = ', e_t, ' Ha' write(*,'(A15,F18.12,A7,F18.12)') ' E(T) = ', e_t, ' Ha +/- ', e_t_err
write(*,'(A15,F18.12,A3)') ' Correlation = ', energy + e_t, ' Ha' write(*,'(A15,F18.12,A7,F18.12)') ' Correlation = ', energy + e_t, ' Ha +/- ', e_t_err
print*,'' print*,''
endif endif

5
src/ccsd/ccsd_t_space_orb_stoch.irp.f
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@ -1,5 +1,5 @@
! Main ! 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 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) :: t1(nO,nV), f_o(nO), f_v(nV)
double precision, intent(in) :: t2(nO,nO,nV,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(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 :: X_vovv(:,:,:,:), X_ooov(:,:,:,:), X_oovv(:,:,:,:)
double precision, allocatable :: T_voov(:,:,:,:), T_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)', ' ======================= ============== ==========' print '(A)', ' ======================= ============== =========='
double precision :: t_error
call set_multiple_levels_omp(.False.) call set_multiple_levels_omp(.False.)
call wall_time(t00) call wall_time(t00)
imin = 1_8 imin = 1_8