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quantum_package/plugins/Full_CI_ZMQ/target_pt2_zmq.irp.f

96 lines
2.8 KiB
Fortran
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2016-12-26 17:11:44 +01:00
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, pt2_ratio
allocate (pt2(N_states))
pt2 = 1.d0
threshold_davidson_in = threshold_davidson
threshold_davidson = threshold_davidson_in * 100.d0
SOFT_TOUCH threshold_davidson
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_full_ci_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_full_ci_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)
pt2_ratio = (E_ref + pt2_max - HF_energy) / (E_ref - HF_energy)
print *, 'Est FCI = ', E_ref
Nmax = N_det
Nmin = N_det/8
do while (Nmax-Nmin > 1)
call diagonalize_CI
ratio = (CI_energy(1) - HF_energy) / (E_ref - HF_energy)
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
TOUCH psi_coef psi_det
if (ratio < pt2_ratio) then
Nmin = N_det
to_select = (Nmax-Nmin)/2
call ZMQ_selection(to_select, pt2)
else
Nmax = N_det
N_det = Nmin + (Nmax-Nmin)/2
endif
print *, '-----'
print *, 'Det min, Det max: ', Nmin, Nmax
print *, 'Ratio : ', ratio, ' ~ ', pt2_ratio
print *, 'HF_energy = ', HF_energy
print *, 'Est FCI = ', E_ref
print *, 'N_det = ', N_det
print *, 'E = ', CI_energy(1)
print *, 'PT2 = ', pt2(1)
enddo
call ZMQ_selection(0, pt2)
print *, '------'
print *, 'E = ', CI_energy(1)
print *, 'PT2 = ', pt2(1)
E_CI_before(1:N_states) = CI_energy(1:N_states)
call save_wavefunction
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1))
end