mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-02 11:25:26 +02:00
115 lines
1.5 KiB
ReStructuredText
115 lines
1.5 KiB
ReStructuredText
.. _iterations:
|
|
|
|
.. program:: iterations
|
|
|
|
.. default-role:: option
|
|
|
|
==========
|
|
iterations
|
|
==========
|
|
|
|
Module which saves the computed energies for an extrapolation to
|
|
the |FCI| limit.
|
|
|
|
|
|
|
|
EZFIO parameters
|
|
----------------
|
|
|
|
.. option:: n_iter
|
|
|
|
Number of saved iterations
|
|
|
|
Default: 1
|
|
|
|
.. option:: n_det_iterations
|
|
|
|
Number of determinants at each iteration
|
|
|
|
|
|
.. option:: energy_iterations
|
|
|
|
The variational energy at each iteration
|
|
|
|
|
|
.. option:: pt2_iterations
|
|
|
|
The |PT2| correction at each iteration
|
|
|
|
|
|
|
|
Providers
|
|
---------
|
|
|
|
|
|
.. c:var:: extrapolated_energy
|
|
|
|
.. code:: text
|
|
|
|
double precision, allocatable :: extrapolated_energy (N_iter,N_states)
|
|
|
|
File: :file:`iterations.irp.f`
|
|
|
|
Extrapolated energy, using E_var = f(PT2) where PT2=0
|
|
|
|
|
|
|
|
|
|
.. c:var:: n_iter
|
|
|
|
.. code:: text
|
|
|
|
integer :: n_iter
|
|
|
|
File: :file:`io.irp.f`
|
|
|
|
number of iterations
|
|
|
|
|
|
|
|
|
|
Subroutines / functions
|
|
-----------------------
|
|
|
|
|
|
|
|
.. c:function:: print_extrapolated_energy
|
|
|
|
.. code:: text
|
|
|
|
subroutine print_extrapolated_energy
|
|
|
|
File: :file:`print_extrapolation.irp.f`
|
|
|
|
Print the extrapolated energy in the output
|
|
|
|
|
|
|
|
|
|
|
|
.. c:function:: print_summary
|
|
|
|
.. code:: text
|
|
|
|
subroutine print_summary(e_,pt2_,error_,variance_,norm_,n_det_,n_occ_pattern_,n_st)
|
|
|
|
File: :file:`print_summary.irp.f`
|
|
|
|
Print the extrapolated energy in the output
|
|
|
|
|
|
|
|
|
|
|
|
.. c:function:: save_iterations
|
|
|
|
.. code:: text
|
|
|
|
subroutine save_iterations(e_, pt2_,n_)
|
|
|
|
File: :file:`iterations.irp.f`
|
|
|
|
Update the energy in the EZFIO file.
|
|
|
|
|