grid_ref_task_list.c File Reference

#include <assert.h>
#include <math.h>
#include <omp.h>
#include <stdint.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include "../common/grid_common.h"
#include "grid_ref_collocate.h"
#include "grid_ref_integrate.h"
#include "grid_ref_task_list.h"
#include "grid_ref_task_list_internal.h"

Go to the source code of this file.

Functions
static int	compare_tasks (const void *a, const void *b)
	Comperator passed to qsort to compare two tasks.
void	grid_ref_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_ref_task_list **task_list_out)
	Allocates a task list for the reference backend. See grid_task_list.h for details.
void	grid_ref_free_task_list (grid_ref_task_list *ptr)
	Deallocates given task list, basis_sets have to be freed separately.
void	dgemm_ (const char *transa, const char *transb, const int *m, const int *n, const int *k, const double *alpha, const double *a, const int *lda, const double *b, const int *ldb, const double *beta, double *c, const int *ldc)
	Prototype for BLAS dgemm.
static void	dgemm (const char transa, const char transb, const int m, const int n, const int k, const double alpha, const double *a, const int lda, const double *b, const int ldb, const double beta, double *c, const int ldc)
	Convenient wrapper to hide Fortran nature of dgemm_, swapping a and b.
static void	load_pab (const grid_basis_set *ibasis, const grid_basis_set *jbasis, const int iset, const int jset, const bool transpose, const double *block, double *pab)
	Transforms pab from contracted spherical to prim. cartesian basis.
static void	collocate_one_grid_level (const grid_ref_task_list *ptr, const int *first_block_task, const int *last_block_task, const enum grid_func func, const int npts_global[3], const int npts_local[3], const int shift_local[3], const int border_width[3], const double dh[3][3], const double dh_inv[3][3], const double *pab_blocks, offload_buffer *grid)
	Collocate a range of tasks which are destined for the same grid level.
void	grid_ref_collocate_task_list (const grid_ref_task_list *ptr, const enum grid_func func, const int nlevels, 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.
static void	store_hab (const grid_basis_set *ibasis, const grid_basis_set *jbasis, const int iset, const int jset, const bool transpose, const double *hab, double *block)
	Transforms hab from prim. cartesian to contracted spherical basis.
static void	integrate_one_grid_level (const grid_ref_task_list *ptr, const int *first_block_task, const int *last_block_task, const bool compute_tau, const int natoms, const int npts_global[3], const int npts_local[3], const int shift_local[3], const int border_width[3], const double dh[3][3], const double dh_inv[3][3], const offload_buffer *pab_blocks, const offload_buffer *grid, offload_buffer *hab_blocks, double forces[natoms][3], double virial[3][3])
	Integrate a range of tasks that belong to the same grid level.
void	grid_ref_integrate_task_list (const grid_ref_task_list *ptr, const bool compute_tau, const int natoms, const int nlevels, 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

compare_tasks()

int compare_tasks ( const void * a, const void * b )

static

Comperator passed to qsort to compare two tasks.

Author

Ole Schuett

Definition at line 26 of file grid_ref_task_list.c.

grid_ref_create_task_list()

void grid_ref_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_ref_task_list **	task_list_out )

Allocates a task list for the reference backend. See grid_task_list.h for details.

Author

Ole Schuett

Definition at line 43 of file grid_ref_task_list.c.

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grid_ref_free_task_list()

void grid_ref_free_task_list

(

grid_ref_task_list *

ptr

)

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

Author

Ole Schuett

Definition at line 188 of file grid_ref_task_list.c.

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dgemm_()

void dgemm_	(	const char *	transa,
		const char *	transb,
		const int *	m,
		const int *	n,
		const int *	k,
		const double *	alpha,
		const double *	a,
		const int *	lda,
		const double *	b,
		const int *	ldb,
		const double *	beta,
		double *	c,
		const int *	ldc )

Prototype for BLAS dgemm.

Author

Ole Schuett

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dgemm()

void dgemm ( const char transa, const char transb, const int m, const int n, const int k, const double alpha, const double * a, const int lda, const double * b, const int ldb, const double beta, double * c, const int ldc )

static

Convenient wrapper to hide Fortran nature of dgemm_, swapping a and b.

Author

Ole Schuett

Definition at line 225 of file grid_ref_task_list.c.

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load_pab()

void load_pab ( const grid_basis_set * ibasis, const grid_basis_set * jbasis, const int iset, const int jset, const bool transpose, const double * block, double * pab )

static

Transforms pab from contracted spherical to prim. cartesian basis.

Author

Ole Schuett

Definition at line 237 of file grid_ref_task_list.c.

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collocate_one_grid_level()

void collocate_one_grid_level ( const grid_ref_task_list * ptr, const int * first_block_task, const int * last_block_task, const enum grid_func func, const int npts_global[3], const int npts_local[3], const int shift_local[3], const int border_width[3], const double dh[3][3], const double dh_inv[3][3], const double * pab_blocks, offload_buffer * grid )

static

Collocate a range of tasks which are destined for the same grid level.

Author

Ole Schuett

Definition at line 277 of file grid_ref_task_list.c.

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grid_ref_collocate_task_list()

void grid_ref_collocate_task_list	(	const grid_ref_task_list *	ptr,
		const enum grid_func	func,
		const int	nlevels,
		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.

Author

Ole Schuett

Definition at line 434 of file grid_ref_task_list.c.

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store_hab()

void store_hab ( const grid_basis_set * ibasis, const grid_basis_set * jbasis, const int iset, const int jset, const bool transpose, const double * hab, double * block )

inlinestatic

Transforms hab from prim. cartesian to contracted spherical basis.

Author

Ole Schuett

Definition at line 462 of file grid_ref_task_list.c.

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integrate_one_grid_level()

void integrate_one_grid_level ( const grid_ref_task_list * ptr, const int * first_block_task, const int * last_block_task, const bool compute_tau, const int natoms, const int npts_global[3], const int npts_local[3], const int shift_local[3], const int border_width[3], const double dh[3][3], const double dh_inv[3][3], const offload_buffer * pab_blocks, const offload_buffer * grid, offload_buffer * hab_blocks, double forces[natoms][3], double virial[3][3] )

static

Integrate a range of tasks that belong to the same grid level.

Author

Ole Schuett

Definition at line 505 of file grid_ref_task_list.c.

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grid_ref_integrate_task_list()

void grid_ref_integrate_task_list	(	const grid_ref_task_list *	ptr,
		const bool	compute_tau,
		const int	natoms,
		const int	nlevels,
		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.

Author

Ole Schuett

Definition at line 659 of file grid_ref_task_list.c.

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