container.h File Reference

Provides an interaction container which can be added to a tblite_calculator. More...

#include "tblite/macros.h"
#include "tblite/structure.h"
#include "tblite/calculator.h"
#include "tblite/context.h"

Go to the source code of this file.

Typedefs
typedef struct _tblite_container *	tblite_container
	Interaction container.

Functions
TBLITE_API_ENTRY tblite_container TBLITE_API_CALL	tblite_new_electric_field (double *efield)
TBLITE_API_ENTRY tblite_container TBLITE_API_CALL	tblite_new_spin_polarization (tblite_context ctx, tblite_structure mol, tblite_calculator calc, double wscale)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_calculator_push_back (tblite_context ctx, tblite_calculator calc, tblite_container *cont)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_delete_container (tblite_container *cont)

Detailed Description

Provides an interaction container which can be added to a tblite_calculator.

Function Documentation

tblite_calculator_push_back()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_calculator_push_back	(	tblite_context	ctx,
		tblite_calculator	calc,
		tblite_container *	cont )

Add container to calculator object.

Note: Ownership is transferred and container handle is destroyed after function call

Parameters

ctx	Context handle
calc	Calculator instance
cont	Interaction container

tblite_delete_container()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_delete_container

(

tblite_container *

cont

)

Delete container handle

Parameters

cont	Container handle

tblite_new_electric_field()

TBLITE_API_ENTRY tblite_container TBLITE_API_CALL tblite_new_electric_field

(

double *

efield

)

Create new electric field container

Parameters

efield

Electric field in atomic units (Hartree/(Bohr*e)), shape: [3]

Returns

New interaction container

tblite_new_spin_polarization()

TBLITE_API_ENTRY tblite_container TBLITE_API_CALL tblite_new_spin_polarization	(	tblite_context	ctx,
		tblite_structure	mol,
		tblite_calculator	calc,
		double	wscale )

Create new spin polarization container using internal parameters

Parameters

ctx	Context handle
mol	Molecular structure data
calc	Calculator instance
wscale	Scaling factor for spin polarization (default: 1)

Returns

New interaction container