iterations

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

Providers

energy_iterations

File : iterations/iterations.irp.f

double precision, allocatable   :: energy_iterations    (n_states,N_iter_max)
double precision, allocatable   :: pt2_iterations       (n_states,N_iter_max)
double precision, allocatable   :: extrapolated_energy  (N_iter_max,N_states)

The energy at each iteration for the extrapolations

Needs:

  • n_iter_max

  • n_states

extrapolated_energy

File : iterations/iterations.irp.f

double precision, allocatable   :: energy_iterations    (n_states,N_iter_max)
double precision, allocatable   :: pt2_iterations       (n_states,N_iter_max)
double precision, allocatable   :: extrapolated_energy  (N_iter_max,N_states)

The energy at each iteration for the extrapolations

Needs:

  • n_iter_max

  • n_states

n_iter

File : iterations/iterations.irp.f

integer :: n_iter

Number of CIPSI iterations

n_iter_max

File : iterations/iterations.irp.f

integer :: n_iter_max

Max number of iterations for extrapolations

Needed by:

  • energy_iterations

pt2_iterations

File : iterations/iterations.irp.f

double precision, allocatable   :: energy_iterations    (n_states,N_iter_max)
double precision, allocatable   :: pt2_iterations       (n_states,N_iter_max)
double precision, allocatable   :: extrapolated_energy  (N_iter_max,N_states)

The energy at each iteration for the extrapolations

Needs:

  • n_iter_max

  • n_states

Subroutines / functions

increment_n_iter:

File : iterations/iterations.irp.f

subroutine increment_n_iter(e, pt2_data)

Does what is necessary to increment n_iter

Needs:

  • energy_iterations

  • n_det

  • n_iter

  • n_iter_max

  • n_states

Called by:

  • run_cipsi()

  • run_stochastic_cipsi()

Calls:

  • extrapolate_data()

print_extrapolated_energy:

File : iterations/print_extrapolation.irp.f

subroutine print_extrapolated_energy

Print the extrapolated energy in the output

Needs:

  • energy_iterations

  • n_det

  • n_iter

  • n_states

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_configuration_,n_st,s2_)

Print the extrapolated energy in the output

Needs:

  • do_pt2

  • nsomomax

  • only_expected_s2

  • s2_eig

Called by:

  • run_cipsi()

  • run_stochastic_cipsi()

print_summary_tc:

File : iterations/summary_tc.irp.f

subroutine print_summary_tc(e_,pt2_data,pt2_data_err,n_det_,n_configuration_,n_st,s2_)

Print the extrapolated energy in the output

Needs:

  • do_pt2

  • nsomomax

  • only_expected_s2

  • s2_eig