#include <stdbool.h>
#include "../offload/offload_buffer.h"
#include "../offload/offload_runtime.h"
#include "common/grid_basis_set.h"
#include "common/grid_constants.h"
#include "cpu/grid_cpu_task_list.h"
#include "dgemm/grid_dgemm_task_list.h"
#include "gpu/grid_gpu_task_list.h"
#include "hip/grid_hip_task_list.h"
#include "ref/grid_ref_task_list.h"

Data Structures
struct	grid_task_list
	Internal representation of a task list, abstracting various backends. More...

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)
	Allocates a task list which can be passed to grid_collocate_task_list.

void	grid_free_task_list (grid_task_list *task_list)
	Deallocates given task list, basis_sets have to be freed separately.

void	grid_collocate_task_list (const grid_task_list task_list, 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.

void	grid_integrate_task_list (const grid_task_list task_list, 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.

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.

Parameters

orthorhombic	Whether simulation box is orthorhombic.
ntasks	Number of tasks, ie. length of the task list.
nlevels	Number of grid levels.
natoms	Number of atoms.
nkinds	Number of atomic kinds.
nblocks	Number of local matrix blocks.
block_offsets	Offset of each block within the buffer (zero based).
atom_positions	Position of the atoms.
atom_kinds	Mapping from atom to atomic kind (one based).
basis_sets	Mapping from atomic kind to basis sets. The following params are given for each task:
level_list	Index of grid level (one based).
iatom_list	Index of first atom (one based).
jatom_list	Index of second atom (one based).
iset_list	Index of first set (one based).
jset_list	Index of second set (one based).
ipgf_list	Index of first exponent (one based).
jpgf_list	Index of second exponent (one based).
border_mask_list	Bit-pattern determining border regions to exclude.
block_num_list	Index into the block_offsets array (one based).
radius_list	Radius where Gaussian becomes smaller than threshold.
rab_list	Vector between atoms, encodes the virtual image. The following params are given for each grid level:
npts_global	Number of global grid points in each direction.
npts_local	Number of local grid points in each direction.
shift_local	Number of points local grid is shifted wrt global grid
border_width	Width of halo region in grid points in each direction.
dh	Incremental grid matrix.
dh_inv	Inverse incremental grid matrix.
task_list	Handle to the created task list.

Author: Ole Schuett

Allocates a task list which can be passed to grid_collocate_task_list.

Author: Ole Schuett

Definition at line 25 of file grid_task_list.c.

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◆ grid_free_task_list()

void grid_free_task_list ( grid_task_list * task_list )

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

Author: Ole Schuett

Definition at line 147 of file grid_task_list.c.

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◆ grid_collocate_task_list()

void grid_collocate_task_list	(	const grid_task_list *	task_list,
		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.

Parameters

task_list	Task list to collocate.
func	Function to be collocated, see grid_prepare_pab.h
nlevels	Number of grid levels. The remaining params are given for each grid level:
npts_local	Number of local grid points in each direction.
pab_blocks	Buffer that contains the density matrix blocks.
grids	The output grid array to collocate into.

Author: Ole Schuett

Collocate all tasks of in given list onto given grids.

Author: Ole Schuett

Definition at line 183 of file grid_task_list.c.

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◆ grid_integrate_task_list()

void grid_integrate_task_list	(	const grid_task_list *	task_list,
		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.

Parameters

task_list	Task list to collocate.
compute_tau	When true then <nabla a\| V \| nabla b> is computed.
natoms	Number of atoms.
nlevels	Number of grid levels. The remaining params are given for each grid level:
npts_local	Number of local grid points in each direction.
grids	Grid array to integrate from.
pab_blocks	Optional density blocks, needed for forces and virial.
hab_blocks	Output buffer with the Hamiltonian matrix blocks.
forces	Optional output forces, requires pab_blocks.
virial	Optional output virials, requires pab_blocks.

Author: Ole Schuett

Integrate all tasks of in given list from given grids.

Author: Ole Schuett

Definition at line 280 of file grid_task_list.c.

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Data Structures

Functions

Function Documentation

◆ grid_create_task_list()

◆ grid_free_task_list()

◆ grid_collocate_task_list()

◆ grid_integrate_task_list()