iterations

Module which saves the computed energies for an extrapolation to the FCI limit.

EZFIO parameters

n_iter

Number of saved iterations

Default: 1

n_det_iterations

Number of determinants at each iteration

energy_iterations

The variational energy at each iteration

pt2_iterations

The PT2 correction at each iteration

Providers

extrapolated_energy

File : iterations/iterations.irp.f

double precision, allocatable   :: extrapolated_energy  (N_iter,N_states)

Extrapolated energy, using E_var = f(PT2) where PT2=0

Needs:

  • energy_iterations

  • n_det

  • n_iter

  • n_states

  • pt2_iterations

n_iter

File : iterations/io.irp.f

integer :: n_iter

number of iterations

Needs:

  • ezfio_filename

  • mpi_master

  • n_states

  • output_wall_time_0

Needed by:

  • extrapolated_energy

Subroutines / functions

print_extrapolated_energy:

File : iterations/print_extrapolation.irp.f

subroutine print_extrapolated_energy

Print the extrapolated energy in the output

Needs:

  • extrapolated_energy

  • n_det

  • n_iter

  • n_states

  • pt2_iterations

Called by:

  • run_cipsi()

  • run_stochastic_cipsi()

print_summary:

File : iterations/print_summary.irp.f

subroutine print_summary(e_,pt2_data,pt2_data_err,n_det_,n_occ_pattern_,n_st,s2_)

Print the extrapolated energy in the output

Needs:

  • do_pt2

  • s2_eig

Called by:

  • run_cipsi()

  • run_stochastic_cipsi()

Calls:

  • print_energy_components()

save_iterations:

File : iterations/iterations.irp.f

subroutine save_iterations(e_, pt2_,n_)

Update the energy in the EZFIO file.

Needs:

  • energy_iterations

  • n_det_iterations

  • n_iter

  • n_states

  • pt2_iterations

Called by:

  • run_cipsi()

  • run_stochastic_cipsi()

Calls:

  • ezfio_set_iterations_energy_iterations()

  • ezfio_set_iterations_n_det_iterations()

  • ezfio_set_iterations_n_iter()

  • ezfio_set_iterations_pt2_iterations()

Touches:

  • n_iter