context.h File Reference

Provides a persistent configuration object to modify the behaviour of a calculation. Acts as an error handler. More...

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

Go to the source code of this file.

Typedefs
typedef struct _tblite_context *	tblite_context
	Context manager for the library usage.
typedef void(*)	tblite_logger_callback(tblite_error, char *, int, void *)
	Define callback function for use in custom logger.

Functions
TBLITE_API_ENTRY tblite_context TBLITE_API_CALL	tblite_new_context (void)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_delete_context (tblite_context *ctx)
TBLITE_API_ENTRY int TBLITE_API_CALL	tblite_check_context (tblite_context ctx)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_get_context_error (tblite_context ctx, char *buffer, const int *buffersize)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_set_context_logger (tblite_context ctx, tblite_logger_callback callback, void *userdata)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_set_context_color (tblite_context ctx, int color)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_set_context_verbosity (tblite_context ctx, int verbosity)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_set_context_partition (tblite_context ctx, int part, int nparts)
TBLITE_API_ENTRY void TBLITE_API_CALL	tblite_set_context_mpi (tblite_context ctx, const int *comm)

Detailed Description

Provides a persistent configuration object to modify the behaviour of a calculation. Acts as an error handler.

The environment context tblite_context can be considered a persistent setup for all calculations performed with the library, it is usually used together with calculator objects tblite_calculator. While the error handle can only contain a single error, multiple errors can be accumulated in a context object, which allows storing more complex error information like they can occur in an actual calculation.

Function Documentation

tblite_check_context()

TBLITE_API_ENTRY int TBLITE_API_CALL tblite_check_context

(

tblite_context

ctx

)

Check calculation environment status

Parameters

ctx	Context handle

Returns

Current status, 0: okay, 1: error

tblite_delete_context()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_delete_context

(

tblite_context *

ctx

)

Delete a calculation environment object

Parameters

ctx	Context handle

tblite_get_context_error()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_get_context_error	(	tblite_context	ctx,
		char *	buffer,
		const int *	buffersize )

Get error message from calculation environment

Parameters

ctx	Context handle
buffer	Character buffer for writing error message to
buffersize	Maximum length of buffer (optional)

tblite_new_context()

TBLITE_API_ENTRY tblite_context TBLITE_API_CALL tblite_new_context

(

void

)

Create new calculation environment object

Returns

New context handle

tblite_set_context_color()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_set_context_color	(	tblite_context	ctx,
		int	color )

Enable colorful output

Parameters

ctx	Context handle
color	Set color support, 0: disabled, 1: enabled

tblite_set_context_logger()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_set_context_logger	(	tblite_context	ctx,
		tblite_logger_callback	callback,
		void *	userdata )

Set custom logger function

Parameters

ctx	Context handle
callback	Procedure pointer implementing logger
userdata	Passthrough data pointer

tblite_set_context_mpi()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_set_context_mpi	(	tblite_context	ctx,
		const int *	comm )

Distribute the interaction loops over an MPI communicator and reduce the partial results inside the library. Fails if tblite was built without MPI support, check with tblite_get_feature("mpi"), or if MPI is not initialized.

Parameters

ctx	Context handle
comm	Fortran handle of the communicator as returned by MPI_Comm_c2f, NULL selects MPI_COMM_WORLD (optional)

tblite_set_context_partition()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_set_context_partition	(	tblite_context	ctx,
		int	part,
		int	nparts )

Assign an externally managed share of the interaction loops to the context

The share is applied to the calculator when running a calculation, reducing the partial results of all parts is left to the caller.

Parameters

ctx	Context handle
part	Zero-based index of this part
nparts	Total number of parts

tblite_set_context_verbosity()

TBLITE_API_ENTRY void TBLITE_API_CALL tblite_set_context_verbosity	(	tblite_context	ctx,
		int	verbosity )

Set verbosity level of printout

Parameters

ctx	Context handle
verbosity	Printout verbosity