calculator.h File Reference

Provides a single point calculator for performing extended tight-binding computations. More...

#include "tblite/macros.h"
#include "tblite/context.h"
#include "tblite/structure.h"
#include "tblite/result.h"
#include "tblite/param.h"

Go to the source code of this file.

Data Structures
struct	tblite_xtb_config
	Configuration for calculator setup. More...

Typedefs
typedef struct _tblite_calculator *	tblite_calculator
	Single point calculator.

Enumerations
enum	tblite_guess { TBLITE_GUESS_SAD = 0 , TBLITE_GUESS_EEQ = 1 }
	Possible initial guess of the wavefunction. More...

Functions
TBLITE_API_ENTRY tblite_calculator TBLITE_API_CALL	tblite_new_gfn2_calculator (tblite_context ctx, tblite_structure mol, tblite_xtb_config *config)
TBLITE_API_ENTRY tblite_calculator TBLITE_API_CALL	tblite_new_gfn1_calculator (tblite_context ctx, tblite_structure mol, tblite_xtb_config *config)
TBLITE_API_ENTRY tblite_calculator TBLITE_API_CALL	tblite_new_ipea1_calculator (tblite_context ctx, tblite_structure mol, tblite_xtb_config *config)
TBLITE_API_ENTRY tblite_calculator TBLITE_API_CALL	tblite_new_xtb_calculator (tblite_context ctx, tblite_structure mol, tblite_param param, tblite_xtb_config *config)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_delete_calculator (tblite_calculator *calc)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_set_calculator_accuracy (tblite_context ctx, tblite_calculator calc, double acc)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_set_calculator_max_iter (tblite_context ctx, tblite_calculator calc, int max_iter)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_set_calculator_mixer_damping (tblite_context ctx, tblite_calculator calc, double damping)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_set_calculator_guess (tblite_context ctx, tblite_calculator calc, tblite_guess guess)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_set_calculator_temperature (tblite_context ctx, tblite_calculator calc, double etemp)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_set_calculator_save_integrals (tblite_context ctx, tblite_calculator calc, int save_integrals)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_get_calculator_shell_count (tblite_context ctx, tblite_calculator calc, int *nsh)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_get_calculator_shell_map (tblite_context ctx, tblite_calculator calc, int *sh2at)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_get_calculator_angular_momenta (tblite_context ctx, tblite_calculator calc, int *am)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_get_calculator_orbital_count (tblite_context ctx, tblite_calculator calc, int *nao)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_get_calculator_orbital_map (tblite_context ctx, tblite_calculator calc, int *ao2sh)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_get_singlepoint (tblite_context ctx, tblite_structure mol, tblite_calculator calc, tblite_result res)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_push_back_post_processing_str (tblite_context ctx, tblite_calculator calc, tblite_structure mol, char *charptr)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_push_back_post_processing_param (tblite_context ctx, tblite_calculator calc, tblite_structure mol, tblite_param param)

Detailed Description

Provides a single point calculator for performing extended tight-binding computations.

Provides a parametrized type tblite_calculator storing the method parameters required for the evaluation of single point calculations. The calculator is parametrized for a method as well as for the molecular structure data tblite_structure it was created with. Changes in the tblite_structure required to reinstantiate the structure data also require to reinstantiate the tblite_calculator object.

Enumeration Type Documentation

tblite_guess

enum tblite_guess

Possible initial guess of the wavefunction.

Enumerator
TBLITE_GUESS_SAD	Use superposition of atomic densities as guess.
TBLITE_GUESS_EEQ	Use partial charges obtained by electronegativity equilibration as guess.

Function Documentation

tblite_delete_calculator()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_delete_calculator

(

tblite_calculator *

calc

)

Delete calculator

Parameters

calc	Calculator instance

tblite_get_calculator_angular_momenta()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_get_calculator_angular_momenta	(	tblite_context	ctx,
		tblite_calculator	calc,
		int *	am )

Query calculator for angular momenta of shells

Parameters

ctx	Context handle
calc	Calculator instance
am	Angular momenta of each shell

tblite_get_calculator_orbital_count()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_get_calculator_orbital_count	(	tblite_context	ctx,
		tblite_calculator	calc,
		int *	nao )

Query calculator for the number of orbitals

Parameters

ctx	Context handle
calc	Calculator instance
nao	Number of atomic orbitals

tblite_get_calculator_orbital_map()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_get_calculator_orbital_map	(	tblite_context	ctx,
		tblite_calculator	calc,
		int *	ao2sh )

Query calculator for index mapping from atomic orbitals to shells

Parameters

ctx	Context handle
calc	Calculator instance
ao2sh	Index mapping from atomic orbitals to shells

tblite_get_calculator_shell_count()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_get_calculator_shell_count	(	tblite_context	ctx,
		tblite_calculator	calc,
		int *	nsh )

Query calculator for the number of shells

Parameters

ctx	Context handle
calc	Calculator instance
nsh	Number of shells

tblite_get_calculator_shell_map()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_get_calculator_shell_map	(	tblite_context	ctx,
		tblite_calculator	calc,
		int *	sh2at )

Query calculator for index mapping from shells to atomic centers

Parameters

ctx	Context handle
calc	Calculator instance
sh2at	Index mapping from shells to atomic centers

tblite_get_singlepoint()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_get_singlepoint	(	tblite_context	ctx,
		tblite_structure	mol,
		tblite_calculator	calc,
		tblite_result	res )

Perform single point calculation

Parameters

ctx	Context handle
mol	Molecular structure data
calc	Calculator instance
res	Result container

tblite_new_gfn1_calculator()

TBLITE_API_ENTRY tblite_calculator TBLITE_API_CALL tblite_new_gfn1_calculator	(	tblite_context	ctx,
		tblite_structure	mol,
		tblite_xtb_config *	config )

Construct calculator with GFN1-xTB parametrisation loaded

Parameters

ctx	Context handle
mol	Molecular structure data
config	Configuration for calculator setup

Returns

New calculator instance

tblite_new_gfn2_calculator()

TBLITE_API_ENTRY tblite_calculator TBLITE_API_CALL tblite_new_gfn2_calculator	(	tblite_context	ctx,
		tblite_structure	mol,
		tblite_xtb_config *	config )

Construct calculator with GFN2-xTB parametrisation loaded

Parameters

ctx	Context handle
mol	Molecular structure data
config	Configuration for calculator setup

Returns

New calculator instance

tblite_new_ipea1_calculator()

TBLITE_API_ENTRY tblite_calculator TBLITE_API_CALL tblite_new_ipea1_calculator	(	tblite_context	ctx,
		tblite_structure	mol,
		tblite_xtb_config *	config )

Construct calculator with IPEA1-xTB parametrisation loaded

Parameters

ctx	Context handle
mol	Molecular structure data
config	Configuration for calculator setup

Returns

New calculator instance

tblite_new_xtb_calculator()

TBLITE_API_ENTRY tblite_calculator TBLITE_API_CALL tblite_new_xtb_calculator	(	tblite_context	ctx,
		tblite_structure	mol,
		tblite_param	param,
		tblite_xtb_config *	config )

Construct calculator from parametrization records

Parameters

ctx	Context handle
mol	Molecular structure data
config	Configuration for calculator setup

Returns

New calculator instance

Parameters

param

Parametrization records

tblite_push_back_post_processing_param()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_push_back_post_processing_param	(	tblite_context	ctx,
		tblite_calculator	calc,
		tblite_structure	mol,
		tblite_param	param )

Push Back new container to post processing construct

Parameters

ctx	Context handle
calc	Calculator instance
mol	Molecular structure data
param	Param instance containing post processing information

tblite_push_back_post_processing_str()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_push_back_post_processing_str	(	tblite_context	ctx,
		tblite_calculator	calc,
		tblite_structure	mol,
		char *	charptr )

Push Back new container to post processing construct

Parameters

ctx	Context handle
calc	Calculator instance
mol	Molecular structure data
charptr	String of the post processing desired

tblite_set_calculator_accuracy()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_set_calculator_accuracy	(	tblite_context	ctx,
		tblite_calculator	calc,
		double	acc )

Set calculation accuracy for the calculator object

Parameters

ctx	Context handle
calc	Calculator instance
acc	Accuracy value for numerical thresholds

tblite_set_calculator_guess()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_set_calculator_guess	(	tblite_context	ctx,
		tblite_calculator	calc,
		tblite_guess	guess )

Set initial guess for creating new wavefunction objects

Parameters

ctx	Context handle
calc	Calculator instance
guess	Guess for initializing the wavefunction

tblite_set_calculator_max_iter()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_set_calculator_max_iter	(	tblite_context	ctx,
		tblite_calculator	calc,
		int	max_iter )

Set maximum number of allowed iterations in calculator object

Parameters

ctx	Context handle
calc	Calculator instance
max_iter	Maximum number of allowed iterations

tblite_set_calculator_mixer_damping()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_set_calculator_mixer_damping	(	tblite_context	ctx,
		tblite_calculator	calc,
		double	damping )

Set damping parameter for mixer in calculator object

Parameters

ctx	Context handle
calc	Calculator instance
damping	Value for mixer damping

tblite_set_calculator_save_integrals()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_set_calculator_save_integrals	(	tblite_context	ctx,
		tblite_calculator	calc,
		int	save_integrals )

Set the flag in the calculator to retain the integral matrices

Parameters

ctx	Context handle
calc	Calculator instance
save_integrals	Flag to enable storing of integrals

tblite_set_calculator_temperature()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_set_calculator_temperature	(	tblite_context	ctx,
		tblite_calculator	calc,
		double	etemp )

Set electronic temperature for the calculator object (in Hartree)

Parameters

ctx	Context handle
calc	Calculator instance
etemp	Electronic temperature in Hartree