param.h File Reference

Provides a representation of a parametrization of an xTB Hamiltonian which can be used to instantiate a tblite_calculator object. More...

#include "tblite/macros.h"
#include "tblite/error.h"
#include "tblite/table.h"

Go to the source code of this file.

Typedefs
typedef struct _tblite_param *	tblite_param
	Parametrization records.

Functions
TBLITE_API_ENTRY tblite_param TBLITE_API_CALL	tblite_new_param (void)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_delete_param (tblite_param *param)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_load_param (tblite_error error, tblite_param param, tblite_table table)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_dump_param (tblite_error error, tblite_param param, tblite_table table)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_export_gfn2_param (tblite_error error, tblite_param param)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_export_gfn1_param (tblite_error error, tblite_param param)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_export_ipea1_param (tblite_error error, tblite_param param)

Detailed Description

Provides a representation of a parametrization of an xTB Hamiltonian which can be used to instantiate a tblite_calculator object.

The parametrization data itself can be represented as a tblite_table data structure, which provides the possibility to customize the parametrization programmatically.

Function Documentation

tblite_delete_param()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_delete_param

(

tblite_param *

param

)

Delete a parametrization records object

Parameters

param

Parametrization records

tblite_dump_param()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_dump_param	(	tblite_error	error,
		tblite_param	param,
		tblite_table	table )

Dump parametrization records to data table

Parameters

error	Handle for error messages
param	Parametrization records
table	Table data structure

tblite_export_gfn1_param()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_export_gfn1_param	(	tblite_error	error,
		tblite_param	param )

Export GFN1-xTB parametrization records

Parameters

error	Handle for error messages
param	Parametrization records

tblite_export_gfn2_param()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_export_gfn2_param	(	tblite_error	error,
		tblite_param	param )

Export GFN2-xTB parametrization records

Parameters

error	Handle for error messages
param	Parametrization records

tblite_export_ipea1_param()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_export_ipea1_param	(	tblite_error	error,
		tblite_param	param )

Export IPEA1-xTB parametrization records

Parameters

error	Handle for error messages
param	Parametrization records

tblite_load_param()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_load_param	(	tblite_error	error,
		tblite_param	param,
		tblite_table	table )

Load parametrization records from data table

Parameters

error	Handle for error messages
param	Parametrization records
table	Table data structure

tblite_new_param()

TBLITE_API_ENTRY tblite_param TBLITE_API_CALL tblite_new_param

(

void

)

Create new parametrization records object

Returns

Parametrization records