structure.h File Reference

The structure data tblite_structure is used to represent the system of interest in the library. More...

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

Go to the source code of this file.

Typedefs
typedef struct _tblite_structure *	tblite_structure

Functions
TBLITE_API_ENTRY tblite_structure TBLITE_API_CALL	tblite_new_structure (tblite_error error, const int natoms, const int *numbers, const double *positions, const double *charge, const int *uhf, const double *lattice, const bool *periodic)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_delete_structure (tblite_structure *mol)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_update_structure_geometry (tblite_error error, tblite_structure mol, const double *positions, const double *lattice)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_update_structure_charge (tblite_error error, tblite_structure mol, const double *charge)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_update_structure_uhf (tblite_error error, tblite_structure mol, const int *uhf)

Detailed Description

The structure data tblite_structure is used to represent the system of interest in the library.

It contains immutable system specific information like the number of atoms, the unique atom groups and the boundary conditions as well as mutable geometry data like cartesian coordinates and lattice parameters.

To change immutable parameters of the tblite_structure data the object should be reinstantiated as well as all dependent objects, like tblite_calculator or tblite_result instances.

Typedef Documentation

tblite_structure

typedef struct _tblite_structure* tblite_structure

Molecular structure data class.

The structure data is used to represent the system of interest in the library. It contains immutable system specific information like the number of atoms, the unique atom groups and the boundary conditions as well as mutable geometry data like cartesian coordinates and lattice parameters.

Function Documentation

tblite_delete_structure()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_delete_structure

(

tblite_structure *

mol

)

Delete molecular structure data

Parameters

mol	Molecular structure data

tblite_new_structure()

TBLITE_API_ENTRY tblite_structure TBLITE_API_CALL tblite_new_structure	(	tblite_error	error,
		const int	natoms,
		const int *	numbers,
		const double *	positions,
		const double *	charge,
		const int *	uhf,
		const double *	lattice,
		const bool *	periodic )

Create new molecular structure data

Parameters

error	Handle for error messages
natoms	Number of atoms
numbers	Atomic numbers for each atom, shape [natoms]
positions	Cartesian coordinates in Bohr for each atom, shape [natoms][3]
charge	Total charge of the system, (optional)
uhf	Number of unpaired electrons, (optional)
lattice	Lattice parameters in Bohr, shape [3][3], (optional)
periodic	Periodic dimensions, shape [3], (optional)

Returns

New molecular structure data

tblite_update_structure_charge()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_update_structure_charge	(	tblite_error	error,
		tblite_structure	mol,
		const double *	charge )

Update total charge in structure object

Parameters

error	Handle for error messages
mol	Molecular structure data
charge	Total charge of the system

tblite_update_structure_geometry()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_update_structure_geometry	(	tblite_error	error,
		tblite_structure	mol,
		const double *	positions,
		const double *	lattice )

Update coordinates and lattice parameters (quantities in Bohr)

Parameters

error	Handle for error messages
mol	Molecular structure data
positions	Cartesian coordinates in Bohr for each atom, shape [natoms][3]
lattice	Lattice parameters in Bohr, shape [3][3], (optional)

tblite_update_structure_uhf()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_update_structure_uhf	(	tblite_error	error,
		tblite_structure	mol,
		const int *	uhf )

Update number of unpaired electrons in structure object

Parameters

error	Handle for error messages
mol	Molecular structure data
uhf	Number of unpaired electrons