mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
Merge branch 'master' of github.com:LCPQ/quantum_package
This commit is contained in:
commit
ddcc1a5e51
146
plugins/Full_CI_ZMQ/fci_zmq_pt2.irp.f
Normal file
146
plugins/Full_CI_ZMQ/fci_zmq_pt2.irp.f
Normal file
@ -0,0 +1,146 @@
|
||||
program fci_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
|
||||
double precision :: relative_error
|
||||
relative_error=1.d-3
|
||||
|
||||
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
|
||||
|
||||
|
||||
print*,'Beginning the selection ...'
|
||||
n_det_before = 0
|
||||
|
||||
double precision :: correlation_energy_ratio
|
||||
double precision :: threshold_selectors_save, threshold_generators_save
|
||||
threshold_selectors_save = threshold_selectors
|
||||
threshold_generators_save = threshold_generators
|
||||
|
||||
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) &
|
||||
)
|
||||
|
||||
|
||||
pt2 = 0.d0
|
||||
if (N_states == 1) then
|
||||
threshold_selectors = 1.d0
|
||||
threshold_generators = 1d0
|
||||
SOFT_TOUCH threshold_selectors threshold_generators
|
||||
call ZMQ_pt2(CI_energy, pt2,relative_error) ! Stochastic PT2
|
||||
threshold_selectors = threshold_selectors_save
|
||||
threshold_generators = threshold_generators_save
|
||||
SOFT_TOUCH threshold_selectors threshold_generators
|
||||
else
|
||||
threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
|
||||
threshold_generators = max(threshold_generators,threshold_generators_pt2)
|
||||
SOFT_TOUCH threshold_selectors threshold_generators
|
||||
call ZMQ_selection(0, pt2) ! Deterministic PT2
|
||||
endif
|
||||
|
||||
|
||||
correlation_energy_ratio = (CI_energy(1) - hf_energy_ref) / &
|
||||
(CI_energy(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+PT2 = ', CI_energy(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 = ',CI_energy(i)+ pt2(i) - (CI_energy(1) + pt2(1))
|
||||
enddo
|
||||
endif
|
||||
|
||||
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_full_ci_zmq_energy(CI_energy(1))
|
||||
call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1))
|
||||
|
||||
enddo
|
||||
endif
|
||||
|
||||
if (N_det < N_det_max) then
|
||||
threshold_davidson = threshold_davidson_in
|
||||
call diagonalize_CI
|
||||
call save_wavefunction
|
||||
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
|
||||
call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1))
|
||||
|
||||
endif
|
||||
|
||||
|
||||
end
|
Loading…
Reference in New Issue
Block a user