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