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.

Macros
#define	tblite_new_cpcm_solvation(ctx, mol, calc, x)
#define	tblite_new_alpb_solvation(ctx, mol, calc, x)

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 tblite_container TBLITE_API_CALL	tblite_new_cpcm_solvation_epsilon (tblite_context ctx, tblite_structure mol, tblite_calculator calc, double eps)
TBLITE_API_ENTRY tblite_container TBLITE_API_CALL	tblite_new_cpcm_solvation_solvent (tblite_context ctx, tblite_structure mol, tblite_calculator calc, char *solvent)
TBLITE_API_ENTRY tblite_container TBLITE_API_CALL	tblite_new_alpb_solvation_solvent (tblite_context ctx, tblite_structure mol, tblite_calculator calc, char *solvent)
TBLITE_API_ENTRY tblite_container TBLITE_API_CALL	tblite_new_alpb_solvation_epsilon (tblite_context ctx, tblite_structure mol, tblite_calculator calc, double eps)
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.

Macro Definition Documentation

tblite_new_alpb_solvation

#define tblite_new_alpb_solvation	(		ctx,
			mol,
			calc,
			x )

Value:

                        _Generic((x),                           \
                                char*                           \
                                : tblite_new_alpb_solvation_solvent,\
                                double                          \
                                : tblite_new_alpb_solvation_epsilon) (ctx, mol, calc, x)

tblite_new_cpcm_solvation

#define tblite_new_cpcm_solvation	(		ctx,
			mol,
			calc,
			x )

Value:

                        _Generic((x),                           \
                                char*                           \
                                : tblite_new_cpcm_solvation_solvent,\
                                double                          \
                                : tblite_new_cpcm_solvation_epsilon \
                                ) (ctx, mol, calc, x)

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_alpb_solvation_epsilon()

TBLITE_API_ENTRY tblite_container TBLITE_API_CALL tblite_new_alpb_solvation_epsilon	(	tblite_context	ctx,
		tblite_structure	mol,
		tblite_calculator	calc,
		double	eps )

Create new ALPB implicit solvation container using internal parameters

Parameters

ctx	Context handle
mol	Molecular structure data
calc	Calculator instance
eps	epsilon value of solvent

Returns

New interaction container

tblite_new_alpb_solvation_solvent()

TBLITE_API_ENTRY tblite_container TBLITE_API_CALL tblite_new_alpb_solvation_solvent	(	tblite_context	ctx,
		tblite_structure	mol,
		tblite_calculator	calc,
		char *	solvent )

Create new ALPB implicit solvation container using internal parameters

Parameters

ctx	Context handle
mol	Molecular structure data
calc	Calculator instance
solvent	Solvent to be modelled, can be given as name of solvent or epsilon value

Returns

New interaction container

tblite_new_cpcm_solvation_epsilon()

TBLITE_API_ENTRY tblite_container TBLITE_API_CALL tblite_new_cpcm_solvation_epsilon	(	tblite_context	ctx,
		tblite_structure	mol,
		tblite_calculator	calc,
		double	eps )

Create new CPCM implicit solvation container using internal parameters

Parameters

ctx	Context handle
mol	Molecular structure data
calc	Calculator instance
eps	epsilon value for solvent

Returns

New interaction container

tblite_new_cpcm_solvation_solvent()

TBLITE_API_ENTRY tblite_container TBLITE_API_CALL tblite_new_cpcm_solvation_solvent	(	tblite_context	ctx,
		tblite_structure	mol,
		tblite_calculator	calc,
		char *	solvent )

Create new CPCM implicit solvation container using internal parameters

Parameters

ctx	Context handle
mol	Molecular structure data
calc	Calculator instance
solvent	Solvent to be modelled, can be given as name of solvent or epsilon value

Returns

New interaction container

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