mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-23 12:55:37 +01:00
219 lines
3.4 KiB
ReStructuredText
219 lines
3.4 KiB
ReStructuredText
.. _module_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
|
|
|
|
|
|
File : :file:`iterations/iterations.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: extrapolated_energy (N_iter,N_states)
|
|
|
|
|
|
Extrapolated energy, using E_var = f(PT2) where PT2=0
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`energy_iterations`
|
|
* :c:data:`n_det`
|
|
* :c:data:`n_iter`
|
|
* :c:data:`n_states`
|
|
* :c:data:`pt2_iterations`
|
|
|
|
|
|
|
|
.. c:var:: n_iter
|
|
|
|
|
|
File : :file:`iterations/io.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer :: n_iter
|
|
|
|
|
|
number of iterations
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ezfio_filename`
|
|
* :c:data:`mpi_master`
|
|
* :c:data:`n_states`
|
|
* :c:data:`output_wall_time_0`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`extrapolated_energy`
|
|
|
|
|
|
|
|
Subroutines / functions
|
|
-----------------------
|
|
|
|
.. c:function:: print_extrapolated_energy:
|
|
|
|
|
|
File : :file:`iterations/print_extrapolation.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine print_extrapolated_energy
|
|
|
|
|
|
Print the extrapolated energy in the output
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`extrapolated_energy`
|
|
* :c:data:`n_states`
|
|
* :c:data:`n_det`
|
|
* :c:data:`pt2_iterations`
|
|
* :c:data:`n_iter`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`run_cipsi`
|
|
* :c:func:`run_stochastic_cipsi`
|
|
|
|
|
|
.. c:function:: print_summary:
|
|
|
|
|
|
File : :file:`iterations/print_summary.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine print_summary(e_,pt2_,error_,variance_,norm_,n_det_,n_occ_pattern_,n_st,s2_)
|
|
|
|
|
|
Print the extrapolated energy in the output
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`do_pt2`
|
|
* :c:data:`s2_eig`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`run_cipsi`
|
|
* :c:func:`run_stochastic_cipsi`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`print_energy_components`
|
|
|
|
|
|
.. c:function:: save_iterations:
|
|
|
|
|
|
File : :file:`iterations/iterations.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine save_iterations(e_, pt2_,n_)
|
|
|
|
|
|
Update the energy in the EZFIO file.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_iter`
|
|
* :c:data:`energy_iterations`
|
|
* :c:data:`n_states`
|
|
* :c:data:`pt2_iterations`
|
|
* :c:data:`n_det_iterations`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`run_cipsi`
|
|
* :c:func:`run_stochastic_cipsi`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`ezfio_set_iterations_energy_iterations`
|
|
* :c:func:`ezfio_set_iterations_n_det_iterations`
|
|
* :c:func:`ezfio_set_iterations_n_iter`
|
|
* :c:func:`ezfio_set_iterations_pt2_iterations`
|
|
|
|
Touches:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_iter`
|
|
|