mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-05 05:33:56 +01:00
110 lines
3.2 KiB
Fortran
110 lines
3.2 KiB
Fortran
|
program fci_zmq
|
||
|
|
implicit none
|
||
|
|
integer :: i,j,k
|
||
|
|
logical, external :: detEq
|
||
|
|
|
||
|
|
double precision, allocatable :: pt2(:)
|
||
|
|
integer :: Nmin, Nmax
|
||
|
|
integer :: n_det_before, to_select
|
||
|
|
double precision :: threshold_davidson_in, ratio, E_ref
|
||
|
|
|
||
|
|
double precision, allocatable :: psi_coef_ref(:,:)
|
||
|
|
integer(bit_kind), allocatable :: psi_det_ref(:,:,:)
|
||
|
|
|
||
|
|
|
||
|
|
allocate (pt2(N_states))
|
||
|
|
|
||
|
|
pt2 = 1.d0
|
||
|
|
threshold_davidson_in = threshold_davidson
|
||
|
|
threshold_davidson = threshold_davidson_in * 100.d0
|
||
|
|
SOFT_TOUCH threshold_davidson
|
||
|
|
|
||
|
|
! Stopping criterion is the PT2max
|
||
|
|
|
||
|
|
double precision :: E_CI_before(N_states)
|
||
|
|
do while (dabs(pt2(1)) > pt2_max)
|
||
|
|
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 *, '-----'
|
||
|
|
E_CI_before(1:N_states) = CI_energy(1:N_states)
|
||
|
|
call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
|
||
|
|
|
||
|
|
n_det_before = N_det
|
||
|
|
to_select = N_det
|
||
|
|
to_select = max(64-to_select, to_select)
|
||
|
|
call ZMQ_selection(to_select, pt2)
|
||
|
|
|
||
|
|
PROVIDE psi_coef
|
||
|
|
PROVIDE psi_det
|
||
|
|
PROVIDE psi_det_sorted
|
||
|
|
|
||
|
|
call diagonalize_CI
|
||
|
|
call save_wavefunction
|
||
|
|
call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
|
||
|
|
enddo
|
||
|
|
|
||
|
|
threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
|
||
|
|
threshold_generators = max(threshold_generators,threshold_generators_pt2)
|
||
|
|
threshold_davidson = threshold_davidson_in
|
||
|
|
TOUCH threshold_selectors threshold_generators threshold_davidson
|
||
|
|
call diagonalize_CI
|
||
|
|
call ZMQ_selection(0, pt2)
|
||
|
|
|
||
|
|
E_ref = CI_energy(1) + pt2(1)
|
||
|
|
print *, 'Est FCI = ', E_ref
|
||
|
|
|
||
|
|
Nmax = N_det
|
||
|
|
Nmin = 2
|
||
|
|
allocate (psi_coef_ref(size(psi_coef_sorted,1),size(psi_coef_sorted,2)))
|
||
|
|
allocate (psi_det_ref(N_int,2,size(psi_det_sorted,3)))
|
||
|
|
psi_coef_ref = psi_coef_sorted
|
||
|
|
psi_det_ref = psi_det_sorted
|
||
|
|
psi_det = psi_det_sorted
|
||
|
|
psi_coef = psi_coef_sorted
|
||
|
|
TOUCH psi_coef psi_det
|
||
|
|
do while (Nmax-Nmin > 1)
|
||
|
|
psi_coef = psi_coef_ref
|
||
|
|
psi_det = psi_det_ref
|
||
|
|
TOUCH psi_det psi_coef
|
||
|
|
call diagonalize_CI
|
||
|
|
ratio = (CI_energy(1) - HF_energy) / (E_ref - HF_energy)
|
||
|
|
if (ratio < var_pt2_ratio) then
|
||
|
|
Nmin = N_det
|
||
|
|
else
|
||
|
|
Nmax = N_det
|
||
|
|
psi_coef_ref = psi_coef
|
||
|
|
psi_det_ref = psi_det
|
||
|
|
TOUCH psi_det psi_coef
|
||
|
|
endif
|
||
|
|
N_det = Nmin + (Nmax-Nmin)/2
|
||
|
|
print *, '-----'
|
||
|
|
print *, 'Det min, Det max: ', Nmin, Nmax
|
||
|
|
print *, 'Ratio : ', ratio, ' ~ ', var_pt2_ratio
|
||
|
|
print *, 'N_det = ', N_det
|
||
|
|
print *, 'E = ', CI_energy(1)
|
||
|
|
call save_wavefunction
|
||
|
|
enddo
|
||
|
|
call ZMQ_selection(0, pt2)
|
||
|
|
print *, '------'
|
||
|
|
print *, 'HF_energy = ', HF_energy
|
||
|
|
print *, 'Est FCI = ', E_ref
|
||
|
|
print *, 'E = ', CI_energy(1)
|
||
|
|
print *, 'PT2 = ', pt2(1)
|
||
|
|
print *, 'E+PT2 = ', CI_energy(1)+pt2(1)
|
||
|
|
|
||
|
|
E_CI_before(1:N_states) = CI_energy(1:N_states)
|
||
|
|
call save_wavefunction
|
||
|
|
call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
|
||
|
|
call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before(1)+pt2(1))
|
||
|
|
end
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|