grid_task_list.c File Reference

#include <assert.h>
#include <math.h>
#include <stddef.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include "grid_task_list.h"
#include "grid_task_list_internal.h"

Go to the source code of this file.

Functions
void	grid_create_task_list (const bool orthorhombic, const int ntasks, const int nlevels, const int natoms, const int nkinds, const int nblocks, const int block_offsets[nblocks], const double atom_positions[natoms][3], const int atom_kinds[natoms], const grid_basis_set *basis_sets[nkinds], const int level_list[ntasks], const int iatom_list[ntasks], const int jatom_list[ntasks], const int iset_list[ntasks], const int jset_list[ntasks], const int ipgf_list[ntasks], const int jpgf_list[ntasks], const int border_mask_list[ntasks], const int block_num_list[ntasks], const double radius_list[ntasks], const double rab_list[ntasks][3], const int npts_global[nlevels][3], const int npts_local[nlevels][3], const int shift_local[nlevels][3], const int border_width[nlevels][3], const double dh[nlevels][3][3], const double dh_inv[nlevels][3][3], grid_task_list **task_list_out)
	Allocates a task list which can be passed to grid_collocate_task_list. See grid_task_list.h for details.
void	grid_free_task_list (grid_task_list *ptr)
	Deallocates given task list, basis_sets have to be freed separately.
void	grid_collocate_task_list (const grid_task_list *ptr, const enum grid_func func, const int nlevels, const int npts_local[nlevels][3], const offload_buffer *pab_blocks, offload_buffer *grids[nlevels])
	Collocate all tasks of in given list onto given grids. See grid_task_list.h for details.
void	grid_integrate_task_list (const grid_task_list *ptr, const bool compute_tau, const int natoms, const int nlevels, const int npts_local[nlevels][3], const offload_buffer *pab_blocks, const offload_buffer *grids[nlevels], offload_buffer *hab_blocks, double forces[natoms][3], double virial[3][3])
	Integrate all tasks of in given list from given grids. See grid_task_list.h for details.

Function Documentation

grid_create_task_list()

void grid_create_task_list	(	const bool	orthorhombic,
		const int	ntasks,
		const int	nlevels,
		const int	natoms,
		const int	nkinds,
		const int	nblocks,
		const int	block_offsets[nblocks],
		const double	atom_positions[natoms][3],
		const int	atom_kinds[natoms],
		const grid_basis_set *	basis_sets[nkinds],
		const int	level_list[ntasks],
		const int	iatom_list[ntasks],
		const int	jatom_list[ntasks],
		const int	iset_list[ntasks],
		const int	jset_list[ntasks],
		const int	ipgf_list[ntasks],
		const int	jpgf_list[ntasks],
		const int	border_mask_list[ntasks],
		const int	block_num_list[ntasks],
		const double	radius_list[ntasks],
		const double	rab_list[ntasks][3],
		const int	npts_global[nlevels][3],
		const int	npts_local[nlevels][3],
		const int	shift_local[nlevels][3],
		const int	border_width[nlevels][3],
		const double	dh[nlevels][3][3],
		const double	dh_inv[nlevels][3][3],
		grid_task_list **	task_list_out )

Allocates a task list which can be passed to grid_collocate_task_list. See grid_task_list.h for details.

Allocates a task list which can be passed to grid_collocate_task_list.

Author

Ole Schuett

Definition at line 23 of file grid_task_list.c.

Here is the call graph for this function:

Here is the caller graph for this function:

grid_free_task_list()

void grid_free_task_list

(

grid_task_list *

ptr

)

Deallocates given task list, basis_sets have to be freed separately.

Author

Ole Schuett

Definition at line 141 of file grid_task_list.c.

Here is the call graph for this function:

Here is the caller graph for this function:

grid_collocate_task_list()

void grid_collocate_task_list	(	const grid_task_list *	ptr,
		const enum grid_func	func,
		const int	nlevels,
		const int	npts_local[nlevels][3],
		const offload_buffer *	pab_blocks,
		offload_buffer *	grids[nlevels] )

Collocate all tasks of in given list onto given grids. See grid_task_list.h for details.

Collocate all tasks of in given list onto given grids.

Author

Ole Schuett

Definition at line 176 of file grid_task_list.c.

Here is the call graph for this function:

Here is the caller graph for this function:

grid_integrate_task_list()

void grid_integrate_task_list	(	const grid_task_list *	ptr,
		const bool	compute_tau,
		const int	natoms,
		const int	nlevels,
		const int	npts_local[nlevels][3],
		const offload_buffer *	pab_blocks,
		const offload_buffer *	grids[nlevels],
		offload_buffer *	hab_blocks,
		double	forces[natoms][3],
		double	virial[3][3] )

Integrate all tasks of in given list from given grids. See grid_task_list.h for details.

Integrate all tasks of in given list from given grids.

Author

Ole Schuett

Definition at line 278 of file grid_task_list.c.

Here is the call graph for this function:

Here is the caller graph for this function: