137 lines
3.9 KiB
Fortran
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
|