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_states

n_det pt2_iterations

n_iter

Called by:

run_cipsi()

run_stochastic_cipsi()

print_summary:()

File : iterations/print_summary.irp.f

subroutine print_summary(e_,pt2_,error_,variance_,norm_,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()

save_iterations:()

File : iterations/iterations.irp.f

subroutine save_iterations(e_, pt2_,n_)

Update the energy in the EZFIO file.

Needs:

n_iter energy_iterations

n_states pt2_iterations

n_det_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()