mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-19 20:02:20 +01:00
165 lines
5.1 KiB
Fortran
165 lines
5.1 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 :: print_pt2
|
|
logical :: has
|
|
type(pt2_type) :: pt2_data, pt2_data_err
|
|
double precision :: rss
|
|
double precision :: correlation_energy_ratio, E_denom, E_tc, norm
|
|
double precision :: hf_energy_ref
|
|
double precision :: relative_error
|
|
double precision, allocatable :: ept2(:), pt1(:), extrap_energy(:)
|
|
double precision, allocatable :: zeros(:)
|
|
|
|
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
|
|
|
|
N_iter = 1
|
|
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))
|
|
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
|
|
print_pt2 = .False.
|
|
call diagonalize_CI_tc_bi_ortho(ndet, E_tc, norm, pt2_data, print_pt2)
|
|
! call routine_save_right
|
|
|
|
|
|
! 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
|
|
! print_pt2 = .False.
|
|
! call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
|
|
! call routine_save_right
|
|
! endif
|
|
|
|
allocate(ept2(1000),pt1(1000),extrap_energy(100))
|
|
|
|
correlation_energy_ratio = 0.d0
|
|
|
|
! thresh_it_dav = 5.d-5
|
|
! soft_touch thresh_it_dav
|
|
|
|
print_pt2 = .True.
|
|
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)
|
|
|
|
E_denom = E_tc ! TC Energy of the current wave function
|
|
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_denom, pt2_data, pt2_data_err, relative_error,to_select) ! Stochastic PT2 and selection
|
|
! stop
|
|
|
|
call print_summary(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
|
|
|
|
ept2(N_iter-1) = E_tc + nuclear_repulsion + (pt2_data % pt2(1))/norm
|
|
pt1(N_iter-1) = dsqrt(pt2_data % overlap(1,1))
|
|
call diagonalize_CI_tc_bi_ortho(ndet, E_tc, norm, pt2_data, print_pt2)
|
|
! stop
|
|
if (qp_stop()) exit
|
|
enddo
|
|
! print*,'data to extrapolate '
|
|
! do i = 2, N_iter
|
|
! print*,'iteration ',i
|
|
! print*,'pt1,Ept2',pt1(i),ept2(i)
|
|
! call get_extrapolated_energy(i-1,ept2(i),pt1(i),extrap_energy(i))
|
|
! do j = 2, i
|
|
! print*,'j,e,energy',j,extrap_energy(j)
|
|
! enddo
|
|
! enddo
|
|
|
|
! thresh_it_dav = 5.d-6
|
|
! soft_touch thresh_it_dav
|
|
|
|
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,pt2_data,print_pt2)
|
|
! if (.not.qp_stop()) then
|
|
! if (N_det < N_det_max) then
|
|
! thresh_it_dav = 5.d-7
|
|
! soft_touch thresh_it_dav
|
|
! call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
|
|
! endif
|
|
!
|
|
! 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_denom, pt2_data, pt2_data_err, relative_error, 0) ! Stochastic PT2
|
|
! call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
|
|
! endif
|
|
! call pt2_dealloc(pt2_data)
|
|
! call pt2_dealloc(pt2_data_err)
|
|
! call routine_save_right
|
|
|
|
end
|
|
|