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qp2/plugins/local/cipsi_tc_bi_ortho/cipsi.irp.f

137 lines
3.9 KiB
Fortran

subroutine run_cipsi
BEGIN_DOC
! Selected Full Configuration Interaction with deterministic selection and
! stochastic PT2.
END_DOC
use selection_types
implicit none
integer :: i,j,k,ndet
type(pt2_type) :: pt2_data, pt2_data_err
double precision, allocatable :: zeros(:)
integer :: to_select
logical, external :: qp_stop
double precision :: threshold_generators_save
double precision :: rss
double precision, external :: memory_of_double
double precision :: correlation_energy_ratio,E_denom,E_tc,norm
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)
double precision :: hf_energy_ref
logical :: has, print_pt2
double precision :: relative_error
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)
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 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(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
correlation_energy_ratio = 0.d0
print_pt2 = .True.
do while ( &
(N_det < N_det_max) .and. &
(maxval(abs(pt2_data % pt2(1:N_states))) > 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
if (do_pt2) then
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)
threshold_generators_save = threshold_generators
threshold_generators = 1.d0
SOFT_TOUCH threshold_generators
call ZMQ_pt2(E_denom, pt2_data, pt2_data_err, relative_error,to_select) ! Stochastic PT2 and selection
threshold_generators = threshold_generators_save
SOFT_TOUCH threshold_generators
else
call pt2_dealloc(pt2_data)
call pt2_alloc(pt2_data, N_states)
call ZMQ_selection(to_select, pt2_data)
endif
N_iter += 1
if (qp_stop()) exit
! Add selected determinants
call copy_H_apply_buffer_to_wf()
if (save_wf_after_selection) then
call save_wavefunction
endif
PROVIDE psi_coef
PROVIDE psi_det
PROVIDE psi_det_sorted_tc
call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
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,pt2_data,print_pt2)
end