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Merge branch 'master' into develop

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Anthony Scemama 2016-07-06 11:29:50 +02:00
commit f3d60d9a4c
1 changed files with 4 additions and 1 deletions
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plugins/Full_CI/var_pt2_ratio.irp.f
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@ -11,7 +11,7 @@ program var_pt2_ratio_run
double precision, allocatable :: psi_det_save(:,:,:), psi_coef_save(:,:) double precision, allocatable :: psi_det_save(:,:,:), psi_coef_save(:,:)
double precision :: E_fci, E_var, ratio, E_ref double precision :: E_fci, E_var, ratio, E_ref, selection_criterion_save
integer :: Nmin, Nmax integer :: Nmin, Nmax
pt2 = 1.d0 pt2 = 1.d0
@ -30,6 +30,7 @@ program var_pt2_ratio_run
threshold_selectors = 1.d0 threshold_selectors = 1.d0
threshold_generators = 0.999d0 threshold_generators = 0.999d0
selection_criterion_save = selection_criterion
call diagonalize_CI call diagonalize_CI
call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag, N_st) call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag, N_st)
E_ref = CI_energy(1) + pt2(1) E_ref = CI_energy(1) + pt2(1)
@ -46,6 +47,8 @@ program var_pt2_ratio_run
Nmax = max(Nmax,Nmin+10) Nmax = max(Nmax,Nmin+10)
! Select new determinants ! Select new determinants
call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st) call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
selection_criterion = selection_criterion_save
SOFT_TOUCH selection_criterion selection_criterion_min selection_criterion_factor
else else
Nmax = N_det Nmax = N_det
N_det = Nmin + (Nmax-Nmin)/2 N_det = Nmin + (Nmax-Nmin)/2