mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-29 15:45:51 +01:00
157 lines
4.8 KiB
Fortran
157 lines
4.8 KiB
Fortran
program cassd_zmq
|
|
implicit none
|
|
integer :: i,j,k
|
|
double precision, allocatable :: pt2(:)
|
|
integer :: degree
|
|
integer :: n_det_before, to_select
|
|
double precision :: threshold_davidson_in
|
|
|
|
allocate (pt2(N_states))
|
|
|
|
double precision :: hf_energy_ref
|
|
logical :: has
|
|
pt2 = -huge(1.d0)
|
|
threshold_davidson_in = threshold_davidson
|
|
threshold_davidson = threshold_davidson_in * 100.d0
|
|
SOFT_TOUCH threshold_davidson
|
|
|
|
call diagonalize_CI
|
|
call save_wavefunction
|
|
|
|
call ezfio_has_hartree_fock_energy(has)
|
|
if (has) then
|
|
call ezfio_get_hartree_fock_energy(hf_energy_ref)
|
|
else
|
|
hf_energy_ref = ref_bitmask_energy
|
|
endif
|
|
|
|
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
|
|
call diagonalize_CI
|
|
call save_wavefunction
|
|
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+PT2 = ', CI_energy(k) + pt2(k)
|
|
print *, '-----'
|
|
enddo
|
|
endif
|
|
double precision :: E_CI_before(N_states)
|
|
|
|
|
|
print*,'Beginning the selection ...'
|
|
if (.True.) then ! Avoid pre-calculation of CI_energy
|
|
E_CI_before(1:N_states) = CI_energy(1:N_states)
|
|
endif
|
|
n_det_before = 0
|
|
|
|
double precision :: correlation_energy_ratio
|
|
correlation_energy_ratio = 0.d0
|
|
|
|
if (.True.) then ! Avoid pre-calculation of CI_energy
|
|
do while ( &
|
|
(N_det < N_det_max) .and. &
|
|
(maxval(abs(pt2(1:N_states))) > pt2_max) .and. &
|
|
(correlation_energy_ratio <= correlation_energy_ratio_max) &
|
|
)
|
|
|
|
correlation_energy_ratio = (CI_energy(1) - hf_energy_ref) / &
|
|
(E_CI_before(1) + pt2(1) - hf_energy_ref)
|
|
correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
|
|
|
|
|
|
print *, 'N_det = ', N_det
|
|
print *, 'N_states = ', N_states
|
|
print*, 'correlation_ratio = ', correlation_energy_ratio
|
|
|
|
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)
|
|
|
|
n_det_before = N_det
|
|
to_select = N_det
|
|
to_select = max(N_det, to_select)
|
|
to_select = min(to_select, N_det_max-n_det_before)
|
|
call ZMQ_selection(to_select, pt2)
|
|
|
|
PROVIDE psi_coef
|
|
PROVIDE psi_det
|
|
PROVIDE psi_det_sorted
|
|
|
|
if (N_det >= N_det_max) then
|
|
threshold_davidson = threshold_davidson_in
|
|
end if
|
|
call diagonalize_CI
|
|
call save_wavefunction
|
|
call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
|
|
enddo
|
|
endif
|
|
|
|
if (N_det < N_det_max) then
|
|
threshold_davidson = threshold_davidson_in
|
|
call diagonalize_CI
|
|
call save_wavefunction
|
|
call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
|
|
endif
|
|
|
|
integer :: exc_max, degree_min
|
|
exc_max = 0
|
|
print *, 'CAS determinants : ', N_det_cas
|
|
do i=1,min(N_det_cas,20)
|
|
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_cas_coef(i,:)
|
|
call debug_det(psi_cas(1,1,i),N_int)
|
|
print *, ''
|
|
enddo
|
|
print *, 'Max excitation degree in the CAS :', exc_max
|
|
|
|
if(do_pt2)then
|
|
print*,'Last iteration only to compute the PT2'
|
|
threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
|
|
threshold_generators = max(threshold_generators,threshold_generators_pt2)
|
|
TOUCH threshold_selectors threshold_generators
|
|
E_CI_before(1:N_states) = CI_energy(1:N_states)
|
|
call ZMQ_selection(0, pt2)
|
|
print *, 'Final step'
|
|
print *, 'N_det = ', N_det
|
|
print *, 'N_states = ', N_states
|
|
do k=1,N_states
|
|
print *, 'State', k
|
|
print *, 'PT2 = ', pt2(k)
|
|
print *, 'E = ', E_CI_before(k)
|
|
print *, 'E+PT2 = ', E_CI_before(k)+pt2(k)
|
|
print *, '-----'
|
|
enddo
|
|
call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
|
|
call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before(1)+pt2(1))
|
|
endif
|
|
|
|
end
|