2015-06-17 18:22:08 +02:00
|
|
|
program var_pt2_ratio_run
|
|
|
|
|
implicit none
|
|
|
|
|
integer :: i,k
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
|
|
|
|
|
integer :: N_st, degree
|
|
|
|
|
N_st = N_states
|
|
|
|
|
allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
|
|
|
|
|
character*(64) :: perturbation
|
|
|
|
|
|
|
|
|
|
double precision, allocatable :: psi_det_save(:,:,:), psi_coef_save(:,:)
|
|
|
|
|
|
2016-07-05 14:03:03 +02:00
|
|
|
double precision :: E_fci, E_var, ratio, E_ref, selection_criterion_save
|
2015-06-17 18:22:08 +02:00
|
|
|
integer :: Nmin, Nmax
|
|
|
|
|
|
|
|
|
|
pt2 = 1.d0
|
|
|
|
|
diag_algorithm = "Lapack"
|
|
|
|
|
|
|
|
|
|
ratio = 0.d0
|
|
|
|
|
Nmin=1
|
|
|
|
|
do while (ratio < var_pt2_ratio)
|
|
|
|
|
call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
|
|
|
|
|
psi_det = psi_det_sorted
|
|
|
|
|
psi_coef = psi_coef_sorted
|
|
|
|
|
soft_touch N_det psi_det psi_coef
|
|
|
|
|
call diagonalize_CI
|
|
|
|
|
ratio = (CI_energy(1) - HF_energy) / (CI_energy(1)+pt2(1) - HF_energy)
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
threshold_selectors = 1.d0
|
|
|
|
|
threshold_generators = 0.999d0
|
2016-07-05 14:03:03 +02:00
|
|
|
selection_criterion_save = selection_criterion
|
2015-06-17 18:22:08 +02:00
|
|
|
call diagonalize_CI
|
|
|
|
|
call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag, N_st)
|
|
|
|
|
E_ref = CI_energy(1) + pt2(1)
|
|
|
|
|
threshold_selectors = 0.999d0
|
|
|
|
|
threshold_generators = 0.99d0
|
|
|
|
|
|
|
|
|
|
Nmax=N_det
|
|
|
|
|
Nmin=1
|
|
|
|
|
do while (Nmax-Nmin > 1)
|
|
|
|
|
ratio = (CI_energy(1) - HF_energy) / (E_ref - HF_energy)
|
|
|
|
|
|
|
|
|
|
if (ratio < var_pt2_ratio) then
|
|
|
|
|
Nmin = N_det
|
|
|
|
|
Nmax = max(Nmax,Nmin+10)
|
|
|
|
|
! Select new determinants
|
|
|
|
|
call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
|
2016-07-05 14:03:03 +02:00
|
|
|
selection_criterion = selection_criterion_save
|
|
|
|
|
SOFT_TOUCH selection_criterion selection_criterion_min selection_criterion_factor
|
2015-06-17 18:22:08 +02:00
|
|
|
else
|
|
|
|
|
Nmax = N_det
|
|
|
|
|
N_det = Nmin + (Nmax-Nmin)/2
|
|
|
|
|
endif
|
|
|
|
|
|
|
|
|
|
psi_det = psi_det_sorted
|
|
|
|
|
psi_coef = psi_coef_sorted
|
|
|
|
|
soft_touch N_det psi_det psi_coef
|
|
|
|
|
call diagonalize_CI
|
|
|
|
|
call save_wavefunction
|
|
|
|
|
print *, 'Det min, Det max: ', Nmin, Nmax
|
|
|
|
|
print *, 'Ratio : ', ratio, ' ~ ', var_pt2_ratio
|
|
|
|
|
print *, 'HF_energy = ', HF_energy
|
|
|
|
|
print *, 'Est FCI = ', E_ref
|
|
|
|
|
print *, 'N_det = ', N_det
|
|
|
|
|
print *, 'E = ', CI_energy(1)
|
|
|
|
|
call ezfio_set_full_ci_energy(CI_energy)
|
|
|
|
|
enddo
|
|
|
|
|
deallocate(pt2,norm_pert)
|
|
|
|
|
end
|
