mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 12:56:14 +01:00
78 lines
2.3 KiB
Fortran
78 lines
2.3 KiB
Fortran
program ddci
|
|
implicit none
|
|
integer :: i,k
|
|
|
|
|
|
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:),E_before(:)
|
|
integer :: N_st, degree
|
|
N_st = N_states_diag
|
|
allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st),E_before(N_st))
|
|
character*(64) :: perturbation
|
|
|
|
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
|
|
call set_bitmask_particl_as_input(reunion_of_bitmask)
|
|
call set_bitmask_hole_as_input(reunion_of_bitmask)
|
|
|
|
do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
|
|
call H_apply_DDCI_selection(pt2, norm_pert, H_pert_diag, N_st)
|
|
|
|
PROVIDE psi_coef
|
|
PROVIDE psi_det
|
|
PROVIDE psi_det_sorted
|
|
|
|
if (N_det > N_det_max) then
|
|
psi_det = psi_det_sorted
|
|
psi_coef = psi_coef_sorted
|
|
N_det = N_det_max
|
|
soft_touch N_det psi_det psi_coef
|
|
endif
|
|
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 = ', E_before+pt2
|
|
print *, '-----'
|
|
if(N_states_diag.gt.1)then
|
|
print*,'Variational Energy difference'
|
|
do i = 2, N_st
|
|
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_st
|
|
print*,'Delta E = ',E_before(i)+ pt2(i) - (E_before(1) + pt2(1))
|
|
enddo
|
|
endif
|
|
E_before = CI_energy
|
|
call ezfio_set_ddci_selected_energy(CI_energy)
|
|
enddo
|
|
if(do_pt2_end)then
|
|
call H_apply_DDCI_pt2(pt2, norm_pert, H_pert_diag, N_st)
|
|
print *, 'N_det = ', N_det
|
|
print *, 'N_states = ', N_states
|
|
print *, 'PT2 = ', pt2
|
|
print *, 'E = ', CI_energy
|
|
print *, 'E+PT2 = ', CI_energy+pt2
|
|
endif
|
|
end
|