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add threshold_convergence_SC2

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This commit is contained in:
Manu 2014-06-06 16:22:54 +02:00
parent 0f8f18497e
commit 503cea9378
2 changed files with 12 additions and 4 deletions
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6
src/CISD_SC2_selected/cisd_sc2_selection.irp.f
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@ -13,9 +13,9 @@ program cisd_sc2_selected
pt2 = 1.d0
perturbation = "epstein_nesbet_sc2_projected"
E_old(1) = HF_energy
davidson_threshold = 1.d-4
davidson_threshold = 1.d-6
do while (maxval(abs(pt2(1:N_st))) > 1.d-6)
do while (maxval(abs(pt2(1:N_st))) > 1.d-4)
print*,'----'
print*,''
call H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag, N_st)
@ -39,7 +39,7 @@ program cisd_sc2_selected
enddo
pt2 = 0.d0
call H_apply_PT2(pt2, norm_pert, H_pert_diag, N_st)
davidson_threshold = 1.d-8
davidson_threshold = 1.d-10
touch davidson_threshold davidson_criterion
do i = 1, N_st
max = 0.d0

10
src/Dets/diagonalize_CI_SC2.irp.f
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@ -15,6 +15,14 @@ BEGIN_PROVIDER [ double precision, CI_SC2_energy, (N_states) ]
END_PROVIDER
BEGIN_PROVIDER [ double precision, threshold_convergence_SC2]
implicit none
BEGIN_DOC
! convergence of the correlation energy of SC2 iterations
END_DOC
threshold_convergence_SC2 = 1.d-8
END_PROVIDER
BEGIN_PROVIDER [ double precision, CI_SC2_electronic_energy, (N_states) ]
&BEGIN_PROVIDER [ double precision, CI_SC2_eigenvectors, (N_det,N_states) ]
implicit none
@ -32,7 +40,7 @@ END_PROVIDER
double precision :: convergence
call CISD_SC2(psi_det,CI_SC2_eigenvectors,CI_SC2_electronic_energy, &
size(CI_SC2_eigenvectors,1),N_det,N_states,N_int,davidson_threshold)
size(CI_SC2_eigenvectors,1),N_det,N_states,N_int,threshold_convergence_SC2)
END_PROVIDER
subroutine diagonalize_CI_SC2