mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-09 15:03:37 +01:00
146 lines
4.7 KiB
Fortran
146 lines
4.7 KiB
Fortran
subroutine run_stochastic_cipsi
|
|
use selection_types
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Selected Full Configuration Interaction with Stochastic selection and PT2.
|
|
END_DOC
|
|
integer :: i,j,k
|
|
double precision, allocatable :: zeros(:)
|
|
integer :: to_select
|
|
type(pt2_type) :: pt2_data, pt2_data_err
|
|
logical, external :: qp_stop
|
|
|
|
|
|
double precision :: rss
|
|
double precision, external :: memory_of_double
|
|
PROVIDE H_apply_buffer_allocated distributed_davidson mo_two_e_integrals_in_map
|
|
|
|
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
|
|
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
|
|
call diagonalize_CI
|
|
call save_wavefunction
|
|
|
|
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 = psi_det_sorted
|
|
psi_coef = psi_coef_sorted
|
|
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
|
|
call save_wavefunction
|
|
endif
|
|
|
|
double precision :: correlation_energy_ratio
|
|
|
|
correlation_energy_ratio = 0.d0
|
|
|
|
do while ( &
|
|
(N_det < N_det_max) .and. &
|
|
(maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max) .and. &
|
|
(maxval(abs(pt2_data % variance(1:N_states))) > variance_max) .and. &
|
|
(correlation_energy_ratio <= correlation_energy_ratio_max) &
|
|
)
|
|
write(*,'(A)') '--------------------------------------------------------------------------------'
|
|
|
|
|
|
to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor)
|
|
to_select = max(N_states_diag, to_select)
|
|
|
|
|
|
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(psi_energy_with_nucl_rep,pt2_data,pt2_data_err,relative_error,to_select) ! Stochastic PT2 and selection
|
|
|
|
correlation_energy_ratio = (psi_energy_with_nucl_rep(1) - hf_energy_ref) / &
|
|
(psi_energy_with_nucl_rep(1) + pt2_data % rpt2(1) - hf_energy_ref)
|
|
correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
|
|
|
|
call write_double(6,correlation_energy_ratio, 'Correlation ratio')
|
|
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()
|
|
if (save_wf_after_selection) then
|
|
call save_wavefunction
|
|
endif
|
|
|
|
PROVIDE psi_coef
|
|
PROVIDE psi_det
|
|
PROVIDE psi_det_sorted
|
|
|
|
call diagonalize_CI
|
|
call save_wavefunction
|
|
call save_energy(psi_energy_with_nucl_rep, zeros)
|
|
if (qp_stop()) exit
|
|
enddo
|
|
|
|
! If stopped because N_det > N_det_max, do an extra iteration to compute the PT2
|
|
if ((.not.qp_stop()).and. &
|
|
(N_det > N_det_max) .and. &
|
|
(maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max) .and. &
|
|
(maxval(abs(pt2_data % variance(1:N_states))) > variance_max) .and.&
|
|
(correlation_energy_ratio <= correlation_energy_ratio_max) &
|
|
) 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)
|
|
call ZMQ_pt2(psi_energy_with_nucl_rep, pt2_data, pt2_data_err, relative_error, 0) ! Stochastic PT2
|
|
|
|
call save_energy(psi_energy_with_nucl_rep, pt2_data % pt2)
|
|
call print_summary(psi_energy_with_nucl_rep, &
|
|
pt2_data , pt2_data_err, N_det, N_configuration, N_states, psi_s2)
|
|
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)
|
|
endif
|
|
call pt2_dealloc(pt2_data)
|
|
call pt2_dealloc(pt2_data_err)
|
|
|
|
end
|