Documentation for module cp_iter_types

Collection of routines to handle the iteration info

source: cp_iter_types.F
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public Types:

cp_iteration_info_type
contains the information about the current state of the program to be able to decide if output is necessary

public Subroutines/Functions:

Copies iterations info of an iteration info into another iteration info
creates an output info object
releases the iteration_info (see doc/ReferenceCounting.html)
retains the iteration_info (see doc/ReferenceCounting.html)

Parameters:

:: each_desc_labels(18) = (/"iteration level for __root__ (fictitious iteration level) ","iteration level for an energy/energy_force calculation. ","iteration level for powell based optimization steps. ","iteration level for the scf steps. ","iteration level for the x-ray absorption spectroscopy (xas) scf steps. ","iteration level for the md steps. ","iteration level for the path integral md steps. ","iteration level for the metadynamics steps (number of hills added). ","iteration level for the geometry optimization steps. ","iteration level for the rotational optimization steps in the dimer calculation.","iteration level for the cell optimization steps. ","iteration level for the band calculation steps ","iteration level for the energy perturbation (ep) linear solver ","iteration level for the solution of the coefficients of the splines ","iteration level for the evaluation of the replica environment ","iteration level for the basis set superposition error (bsse) calculation ","iteration level for the shell-core distances optimization steps ","iteration level for the time-dependent density functional theory scf steps. "/)
:: each_possible_labels(18) = (/"__root__ ","just_energy ","powell_opt ","qs_scf ","xas_scf ","md ","pint ","metadynamics ","geo_opt ","rot_opt ","cell_opt ","band ","ep_lin_solver ","spline_find_coeffs","replica_eval ","bsse ","shell_opt ","tddft_scf "/)

public Types:

TYPE :: cp_iteration_info_type

contains the information about the current state of the program to be able to decide if output is necessary


INTEGER
:: ref_count ...
INTEGER
:: id_nr ...
INTEGER
:: print_level ...
INTEGER
:: n_rlevel ...
INTEGER,
DIMENSION(:), POINTER :: iteration ...
LOGICAL,
DIMENSION(:), POINTER :: last_iter ...
:: project_name ...
DIMENSION(:), POINTER :: level_name ...

SUBROUTINEcp_iteration_info_copy_iter(iteration_info_in, iteration_info_out)

Copies iterations info of an iteration info into another iteration info

Arguments:
POINTER
:: iteration_info_in the iteration_info to be copied
POINTER
:: iteration_info_out the iteration_info results of the copy

SUBROUTINEcp_iteration_info_create(iteration_info, project_name)

creates an output info object

Arguments:
POINTER
:: iteration_info the object to create
CHARACTER(*),
INTENT(in)
:: project_name name of the project, used to create the filenames

SUBROUTINEcp_iteration_info_release(iteration_info)

releases the iteration_info (see doc/ReferenceCounting.html)

Arguments:
POINTER
:: iteration_info the iteration_info to release

SUBROUTINEcp_iteration_info_retain(iteration_info)

retains the iteration_info (see doc/ReferenceCounting.html)

Arguments:
POINTER
:: iteration_info the iteration_info to retain