cp_iter_types Module Reference

Collection of routines to handle the iteration info. More...

Data 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 More...

Functions/Subroutines
pure subroutine, public	cp_iteration_info_create (iteration_info, project_name)
	creates an output info object
subroutine, public	cp_iteration_info_retain (iteration_info)
	retains the iteration_info (see doc/ReferenceCounting.html)
subroutine, public	cp_iteration_info_release (iteration_info)
	releases the iteration_info (see doc/ReferenceCounting.html)
subroutine, public	cp_iteration_info_copy_iter (iteration_info_in, iteration_info_out)
	Copies iterations info of an iteration info into another iteration info.

Variables
character(len=default_path_length), dimension(18), parameter, public	each_possible_labels = (/ "__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 "/)
character(len=default_path_length), dimension(18), parameter, public	each_desc_labels = (/ "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. "/)

Detailed Description

Collection of routines to handle the iteration info.

Function/Subroutine Documentation

cp_iteration_info_create()

pure subroutine, public cp_iter_types::cp_iteration_info_create	(	type(cp_iteration_info_type), pointer	iteration_info,
		character(len=*), intent(in)	project_name
	)

creates an output info object

Parameters

iteration_info	the object to create
project_name	name of the project, used to create the filenames

Author

fawzi

Definition at line 93 of file cp_iter_types.F.

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cp_iteration_info_retain()

subroutine, public cp_iter_types::cp_iteration_info_retain

(

type(cp_iteration_info_type), intent(inout)

iteration_info

)

retains the iteration_info (see doc/ReferenceCounting.html)

Parameters

iteration_info

the iteration_info to retain

Author

fawzi

Definition at line 117 of file cp_iter_types.F.

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cp_iteration_info_release()

subroutine, public cp_iter_types::cp_iteration_info_release

(

type(cp_iteration_info_type), pointer

iteration_info

)

releases the iteration_info (see doc/ReferenceCounting.html)

Parameters

iteration_info

the iteration_info to release

Author

fawzi

Definition at line 134 of file cp_iter_types.F.

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cp_iteration_info_copy_iter()

subroutine, public cp_iter_types::cp_iteration_info_copy_iter	(	type(cp_iteration_info_type), intent(inout)	iteration_info_in,
		type(cp_iteration_info_type), intent(inout)	iteration_info_out
	)

Copies iterations info of an iteration info into another iteration info.

Parameters

iteration_info_in	the iteration_info to be copied
iteration_info_out	the iteration_info results of the copy

Author

Teodoro Laino [tlaino]

Definition at line 166 of file cp_iter_types.F.

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Variable Documentation

each_possible_labels

character(len=default_path_length), dimension(18), parameter, public cp_iter_types::each_possible_labels = (/ "__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 "/)

Definition at line 30 of file cp_iter_types.F.

each_desc_labels

character(len=default_path_length), dimension(18), parameter, public cp_iter_types::each_desc_labels = (/ "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. "/)

Definition at line 50 of file cp_iter_types.F.