mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-24 05:13:53 +01:00
124 lines
3.8 KiB
Fortran
124 lines
3.8 KiB
Fortran
program full_ci
|
|
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
|
|
PROVIDE N_det_cas
|
|
|
|
pt2 = 1.d0
|
|
diag_algorithm = "Lapack"
|
|
|
|
if (N_det > N_det_max) then
|
|
call diagonalize_CI
|
|
call save_wavefunction
|
|
psi_det = psi_det_sorted
|
|
psi_coef = psi_coef_sorted
|
|
N_det = N_det_max
|
|
soft_touch N_det psi_det psi_coef
|
|
call diagonalize_CI
|
|
call save_wavefunction
|
|
print *, 'N_det = ', N_det
|
|
print *, 'N_states = ', N_states
|
|
print *, 'PT2 = ', pt2
|
|
print *, 'E = ', CI_energy
|
|
print *, 'E+PT2 = ', CI_energy+pt2
|
|
print *, '-----'
|
|
endif
|
|
double precision :: i_H_psi_array(N_states),diag_H_mat_elem,h,i_O1_psi_array(N_states)
|
|
double precision :: E_CI_before(N_states)
|
|
if(read_wf)then
|
|
call i_H_psi(psi_det(1,1,N_det),psi_det,psi_coef,N_int,N_det,psi_det_size,N_states,i_H_psi_array)
|
|
h = diag_H_mat_elem(psi_det(1,1,N_det),N_int)
|
|
selection_criterion = dabs(psi_coef(N_det,1) * (i_H_psi_array(1) - h * psi_coef(N_det,1))) * 0.1d0
|
|
soft_touch selection_criterion
|
|
endif
|
|
|
|
|
|
integer :: n_det_before
|
|
print*,'Beginning the selection ...'
|
|
E_CI_before(1:N_states) = CI_energy(1:N_states)
|
|
do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
|
|
n_det_before = N_det
|
|
call H_apply_CAS_SD_selected(pt2, norm_pert, H_pert_diag, N_st)
|
|
|
|
PROVIDE psi_coef
|
|
PROVIDE psi_det
|
|
PROVIDE psi_det_sorted
|
|
|
|
call diagonalize_CI
|
|
|
|
if (N_det > N_det_max) then
|
|
N_det = N_det_max
|
|
psi_det = psi_det_sorted
|
|
psi_coef = psi_coef_sorted
|
|
touch N_det psi_det psi_coef psi_det_sorted psi_coef_sorted psi_average_norm_contrib_sorted
|
|
endif
|
|
|
|
|
|
call save_wavefunction
|
|
if(n_det_before == N_det)then
|
|
selection_criterion = selection_criterion * 0.5d0
|
|
endif
|
|
print *, 'N_det = ', N_det
|
|
print *, 'N_states = ', N_states
|
|
do k = 1, N_states
|
|
print*,'State ',k
|
|
print *, 'PT2 = ', pt2(k)
|
|
print *, 'E = ', CI_energy(k)
|
|
print *, 'E(before)+PT2 = ', E_CI_before(k)+pt2(k)
|
|
enddo
|
|
print *, '-----'
|
|
if(N_states.gt.1)then
|
|
print*,'Variational Energy difference'
|
|
do i = 2, N_states
|
|
print*,'Delta E = ',CI_energy(i) - CI_energy(1)
|
|
enddo
|
|
endif
|
|
if(N_states.gt.1)then
|
|
print*,'Variational + perturbative Energy difference'
|
|
do i = 2, N_states
|
|
print*,'Delta E = ',E_CI_before(i)+ pt2(i) - (E_CI_before(1) + pt2(1))
|
|
enddo
|
|
endif
|
|
E_CI_before(1:N_states) = CI_energy(1:N_states)
|
|
call ezfio_set_cas_sd_energy(CI_energy(1))
|
|
enddo
|
|
N_det = min(N_det_max,N_det)
|
|
touch N_det psi_det psi_coef
|
|
call diagonalize_CI
|
|
if(do_pt2_end)then
|
|
print*,'Last iteration only to compute the PT2'
|
|
threshold_selectors = 1.d0
|
|
threshold_generators = 0.999d0
|
|
call H_apply_CAS_SD_PT2(pt2, norm_pert, H_pert_diag, N_st)
|
|
|
|
print *, 'Final step'
|
|
print *, 'N_det = ', N_det
|
|
print *, 'N_states = ', N_states
|
|
print *, 'PT2 = ', pt2
|
|
print *, 'E = ', CI_energy(1:N_states)
|
|
print *, 'E+PT2 = ', CI_energy(1:N_states)+pt2(1:N_states)
|
|
print *, '-----'
|
|
call ezfio_set_cas_sd_energy_pt2(CI_energy(1)+pt2(1))
|
|
endif
|
|
|
|
integer :: exc_max, degree_min
|
|
exc_max = 0
|
|
print *, 'CAS determinants : ', N_det_cas
|
|
do i=1,min(N_det_cas,10)
|
|
do k=i,N_det_cas
|
|
call get_excitation_degree(psi_cas(1,1,k),psi_cas(1,1,i),degree,N_int)
|
|
exc_max = max(exc_max,degree)
|
|
enddo
|
|
print *, psi_coef_cas_diagonalized(i,:)
|
|
call debug_det(psi_cas(1,1,i),N_int)
|
|
print *, ''
|
|
enddo
|
|
print *, 'Max excitation degree in the CAS :', exc_max
|
|
end
|