grid_dgemm_collocate.c File Reference

#include <assert.h>
#include <limits.h>
#include <math.h>
#include <omp.h>
#include <stdbool.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include "../common/grid_basis_set.h"
#include "../common/grid_common.h"
#include "../common/grid_constants.h"
#include "grid_dgemm_coefficients.h"
#include "grid_dgemm_collocate.h"
#include "grid_dgemm_collocation_integration.h"
#include "grid_dgemm_non_orthorombic_corrections.h"
#include "grid_dgemm_prepare_pab.h"
#include "grid_dgemm_private_header.h"
#include "grid_dgemm_task_list.h"
#include "grid_dgemm_tensor_local.h"

Go to the source code of this file.

Functions
void	collocate_l0 (double *scratch, const double alpha, const bool orthogonal, const struct tensor_ *exp_xy, const struct tensor_ *p_alpha_beta_reduced_, struct tensor_ *cube)
void	rotate_to_cartesian_harmonics (const grid_basis_set *ibasis, const grid_basis_set *jbasis, const int iatom, const int jatom, const int iset, const int jset, double *const block, tensor *work, tensor *pab)
void	tensor_reduction_for_collocate_integrate (double *scratch, const double alpha, const bool *const orthogonal, const struct tensor_ *Exp, const struct tensor_ *co, const struct tensor_ *p_alpha_beta_reduced_, struct tensor_ *cube)
void	grid_fill_pol_dgemm (const bool transpose, const double dr, const double roffset, const int pol_offset, const int xmin, const int xmax, const int lp, const int cmax, const double zetp, double *pol_)
void	apply_sphere_cutoff_ortho (struct collocation_integration_ *const handler, const double disr_radius, const int cmax, const int *const lb_cube, const int *const cube_center)
void	apply_spherical_cutoff_generic (struct collocation_integration_ *const handler, const double disr_radius, const int cmax, const int *const lb_cube, const int *const ub_cube, const double *const roffset, const int *const cube_center)
void	apply_mapping_cubic (struct collocation_integration_ *handler, const int cmax, const int *const lower_boundaries_cube, const int *const cube_center)
void	grid_collocate (collocation_integration *const handler, const bool use_ortho, const double zetp, const double rp[3], const double radius)
void	grid_dgemm_collocate_pgf_product (const bool use_ortho, const int border_mask, const enum grid_func func, const int la_max, const int la_min, const int lb_max, const int lb_min, const double zeta, const double zetb, const double rscale, const double dh[3][3], const double dh_inv[3][3], const double ra[3], const double rab[3], const int grid_global_size[3], const int grid_local_size[3], const int shift_local[3], const int border_width[3], const double radius, const int o1, const int o2, const int n1, const int n2, const double pab_[n2][n1], double *const grid_)
void	extract_blocks (grid_context *const ctx, const _task *const task, const offload_buffer *pab_blocks, tensor *const work, tensor *const pab)
void	compute_coefficients (grid_context *const ctx, struct collocation_integration_ *handler, const _task *const previous_task, const _task *const task, const offload_buffer *pab_blocks, tensor *const pab, tensor *const work, tensor *const pab_prep)
void	collocate_one_grid_level_dgemm (grid_context *const ctx, const int *const border_width, const int *const shift_local, const enum grid_func func, const int level, const offload_buffer *pab_blocks)
void	grid_dgemm_collocate_task_list (grid_dgemm_task_list *const ptr, const enum grid_func func, const int nlevels, const offload_buffer *pab_blocks, offload_buffer *grids[nlevels])
	Collocate all tasks of a given list onto given grids. See grid_task_list.h for details.

Function Documentation

collocate_l0()

void collocate_l0	(	double *	scratch,
		const double	alpha,
		const bool	orthogonal,
		const struct tensor_ *	exp_xy,
		const struct tensor_ *	p_alpha_beta_reduced_,
		struct tensor_ *	cube )

Definition at line 442 of file grid_dgemm_collocate.c.

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rotate_to_cartesian_harmonics()

void rotate_to_cartesian_harmonics	(	const grid_basis_set *	ibasis,
		const grid_basis_set *	jbasis,
		const int	iatom,
		const int	jatom,
		const int	iset,
		const int	jset,
		double *const	block,
		tensor *	work,
		tensor *	pab )

Definition at line 34 of file grid_dgemm_collocate.c.

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tensor_reduction_for_collocate_integrate()

void tensor_reduction_for_collocate_integrate	(	double *	scratch,
		const double	alpha,
		const bool *const	orthogonal,
		const struct tensor_ *	Exp,
		const struct tensor_ *	co,
		const struct tensor_ *	p_alpha_beta_reduced_,
		struct tensor_ *	cube )

Definition at line 481 of file grid_dgemm_collocate.c.

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grid_fill_pol_dgemm()

void grid_fill_pol_dgemm	(	const bool	transpose,
		const double	dr,
		const double	roffset,
		const int	pol_offset,
		const int	xmin,
		const int	xmax,
		const int	lp,
		const int	cmax,
		const double	zetp,
		double *	pol_ )

Definition at line 124 of file grid_dgemm_collocate.c.

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apply_sphere_cutoff_ortho()

void apply_sphere_cutoff_ortho	(	struct collocation_integration_ *const	handler,
		const double	disr_radius,
		const int	cmax,
		const int *const	lb_cube,
		const int *const	cube_center )

Definition at line 237 of file grid_dgemm_collocate.c.

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apply_spherical_cutoff_generic()

void apply_spherical_cutoff_generic	(	struct collocation_integration_ *const	handler,
		const double	disr_radius,
		const int	cmax,
		const int *const	lb_cube,
		const int *const	ub_cube,
		const double *const	roffset,
		const int *const	cube_center )

Definition at line 323 of file grid_dgemm_collocate.c.

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apply_mapping_cubic()

void apply_mapping_cubic	(	struct collocation_integration_ *	handler,
		const int	cmax,
		const int *const	lower_boundaries_cube,
		const int *const	cube_center )

Definition at line 644 of file grid_dgemm_collocate.c.

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grid_collocate()

void grid_collocate	(	collocation_integration *const	handler,
		const bool	use_ortho,
		const double	zetp,
		const double	rp[3],
		const double	radius )

Definition at line 753 of file grid_dgemm_collocate.c.

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grid_dgemm_collocate_pgf_product()

void grid_dgemm_collocate_pgf_product	(	const bool	use_ortho,
		const int	border_mask,
		const enum grid_func	func,
		const int	la_max,
		const int	la_min,
		const int	lb_max,
		const int	lb_min,
		const double	zeta,
		const double	zetb,
		const double	rscale,
		const double	dh[3][3],
		const double	dh_inv[3][3],
		const double	ra[3],
		const double	rab[3],
		const int	grid_global_size[3],
		const int	grid_local_size[3],
		const int	shift_local[3],
		const int	border_width[3],
		const double	radius,
		const int	o1,
		const int	o2,
		const int	n1,
		const int	n2,
		const double	pab_[n2][n1],
		double *const	grid_ )

Definition at line 854 of file grid_dgemm_collocate.c.

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extract_blocks()

void extract_blocks	(	grid_context *const	ctx,
		const _task *const	task,
		const offload_buffer *	pab_blocks,
		tensor *const	work,
		tensor *const	pab )

Definition at line 979 of file grid_dgemm_collocate.c.

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compute_coefficients()

void compute_coefficients	(	grid_context *const	ctx,
		struct collocation_integration_ *	handler,
		const _task *const	previous_task,
		const _task *const	task,
		const offload_buffer *	pab_blocks,
		tensor *const	pab,
		tensor *const	work,
		tensor *const	pab_prep )

Definition at line 1006 of file grid_dgemm_collocate.c.

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collocate_one_grid_level_dgemm()

void collocate_one_grid_level_dgemm	(	grid_context *const	ctx,
		const int *const	border_width,
		const int *const	shift_local,
		const enum grid_func	func,
		const int	level,
		const offload_buffer *	pab_blocks )

Definition at line 1080 of file grid_dgemm_collocate.c.

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grid_dgemm_collocate_task_list()

void grid_dgemm_collocate_task_list	(	grid_dgemm_task_list *const	ptr,
		const enum grid_func	func,
		const int	nlevels,
		const offload_buffer *	pab_blocks,
		offload_buffer *	grids[nlevels] )

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

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

Definition at line 1229 of file grid_dgemm_collocate.c.

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