9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-06 16:15:57 +02:00
qp2/plugins/local/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f
eginer a56488e3a8
Some checks failed
continuous-integration/drone/push Build is failing
fci_tc_bi_ortho works for multi state ninja
2024-03-12 18:23:09 +01:00

128 lines
3.8 KiB
Fortran

! ---
subroutine run_stochastic_cipsi
BEGIN_DOC
! Selected Full Configuration Interaction with Stochastic selection and PT2.
END_DOC
use selection_types
implicit none
integer :: i, j, k, ndet
integer :: to_select
logical :: has
type(pt2_type) :: pt2_data, pt2_data_err
double precision :: rss
double precision :: correlation_energy_ratio
double precision :: hf_energy_ref
double precision :: relative_error
double precision, allocatable :: zeros(:),E_tc(:), norm(:)
logical, external :: qp_stop
double precision, external :: memory_of_double
PROVIDE mo_l_coef mo_r_coef
PROVIDE H_apply_buffer_allocated distributed_davidson
print*, ' Diagonal elements of the Fock matrix '
do i = 1, mo_num
write(*,*) i, Fock_matrix_tc_mo_tot(i,i)
enddo
threshold_generators = 1.d0
SOFT_TOUCH threshold_generators
rss = memory_of_double(N_states)*4.d0
call check_mem(rss, irp_here)
allocate(zeros(N_states),E_tc(N_states), norm(N_states))
call pt2_alloc(pt2_data, N_states)
call pt2_alloc(pt2_data_err, N_states)
relative_error = PT2_relative_error
zeros = 0.d0
pt2_data % pt2 = -huge(1.e0)
pt2_data % rpt2 = -huge(1.e0)
pt2_data % overlap = 0.d0
pt2_data % variance = huge(1.e0)
!!!! WARNING !!!! SEEMS TO BE PROBLEM WTH make_s2_eigenfunction !!!! THE DETERMINANTS CAN APPEAR TWICE IN THE WFT DURING SELECTION
! if (s2_eig) then
! call make_s2_eigenfunction
! endif
call diagonalize_CI_tc_bi_ortho(ndet, E_tc, norm)
! if (N_det > N_det_max) then
! psi_det(1:N_int,1:2,1:N_det) = psi_det_generators(1:N_int,1:2,1:N_det)
! psi_coef(1:N_det,1:N_states) = psi_coef_sorted_gen(1:N_det,1:N_states)
! N_det = N_det_max
! soft_touch N_det psi_det psi_coef
! if (s2_eig) then
! call make_s2_eigenfunction
! endif
! call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm)
! call routine_save_right
! endif
correlation_energy_ratio = 0.d0
! thresh_it_dav = 5.d-5
! soft_touch thresh_it_dav
do while( (N_det < N_det_max) .and. &
(maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max))
print*,'maxval(abs(pt2_data % pt2(1:N_states)))',maxval(abs(pt2_data % pt2(1:N_states)))
print*,pt2_max
write(*,'(A)') '--------------------------------------------------------------------------------'
to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor)
to_select = max(N_states_diag, to_select)
print*,'E_tc = ',E_tc
call pt2_dealloc(pt2_data)
call pt2_dealloc(pt2_data_err)
call pt2_alloc(pt2_data, N_states)
call pt2_alloc(pt2_data_err, N_states)
call ZMQ_pt2(E_tc, pt2_data, pt2_data_err, relative_error,to_select) ! Stochastic PT2 and selection
! stop
call print_summary_tc(psi_energy_with_nucl_rep, pt2_data, pt2_data_err, N_det, N_configuration, N_states, psi_s2)
call save_energy(psi_energy_with_nucl_rep, pt2_data % pt2)
call increment_n_iter(psi_energy_with_nucl_rep, pt2_data)
call print_extrapolated_energy()
! call print_mol_properties()
call write_cipsi_json(pt2_data,pt2_data_err)
if (qp_stop()) exit
! Add selected determinants
call copy_H_apply_buffer_to_wf_tc()
PROVIDE psi_l_coef_bi_ortho psi_r_coef_bi_ortho
PROVIDE psi_det
PROVIDE psi_det_sorted_tc
call diagonalize_CI_tc_bi_ortho(ndet, E_tc, norm)
! stop
if (qp_stop()) exit
enddo
call pt2_dealloc(pt2_data)
call pt2_dealloc(pt2_data_err)
call pt2_alloc(pt2_data, N_states)
call pt2_alloc(pt2_data_err, N_states)
call ZMQ_pt2(E_tc, pt2_data, pt2_data_err, relative_error,0) ! Stochastic PT2 and selection
call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm)
call pt2_dealloc(pt2_data)
call pt2_dealloc(pt2_data_err)
end