grid_dgemm_integrate.c File Reference

#include <assert.h>
#include <limits.h>
#include <math.h>
#include <stdbool.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <unistd.h>
#include <omp.h>
#include "../common/grid_common.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_private_header.h"
#include "grid_dgemm_tensor_local.h"
#include "grid_dgemm_utils.h"

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Functions
void	extract_cube_within_spherical_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	extract_cube_within_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)
static void	rotate_and_store_coefficients (grid_context *const ctx, const _task *prev_task, const _task *task, tensor *const hab, tensor *work, double *blocks)
void	update_force_pair (orbital a, orbital b, const double pab, const double ftz[2], const double *const rab, const tensor *const vab, tensor *force)
void	update_virial_pair (orbital a, orbital b, const double pab, const double ftz[2], const double *const rab, const tensor *const vab, tensor *virial)
void	update_all (const bool compute_forces, const bool compute_virial, const orbital a, const orbital b, const double f, const double *const ftz, const double *rab, const tensor *vab, const double pab, double *hab, tensor *forces, tensor *virials)
static void	update_tau (const bool compute_forces, const bool compute_virial, const orbital a, const orbital b, const double ftz[2], const double *const rab, const tensor *const vab, const double pab, double *const hab, tensor *forces, tensor *virials)
static void	update_hab_forces_and_stress (const _task *task, const tensor *const vab, const tensor *const pab, const bool compute_tau, const bool compute_forces, const bool compute_virial, tensor *const forces, tensor *const virial, tensor *const hab)
void	extract_cube (struct collocation_integration_ *handler, const int cmax, const int *lower_boundaries_cube, const int *cube_center)
void	grid_integrate (collocation_integration *const handler, const bool use_ortho, const double zetp, const double rp[3], const double radius)
void	integrate_one_grid_level_dgemm (grid_context *const ctx, const int level, const bool calculate_tau, const bool calculate_forces, const bool calculate_virial, const int *const shift_local, const int *const border_width, const offload_buffer *const pab_blocks, offload_buffer *const hab_blocks, tensor *forces_, tensor *virial_)
void	grid_dgemm_integrate_task_list (void *ptr, const bool compute_tau, const int natoms, const int nlevels, const offload_buffer *const pab_blocks, 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 using matrix - matrix multiplication.

Function Documentation

extract_cube_within_spherical_cutoff_ortho()

void extract_cube_within_spherical_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 28 of file grid_dgemm_integrate.c.

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extract_cube_within_spherical_cutoff_generic()

void extract_cube_within_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 117 of file grid_dgemm_integrate.c.

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rotate_and_store_coefficients()

void rotate_and_store_coefficients ( grid_context *const ctx, const _task * prev_task, const _task * task, tensor *const hab, tensor * work, double * blocks )

static

Definition at line 238 of file grid_dgemm_integrate.c.

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update_force_pair()

void update_force_pair	(	orbital	a,
		orbital	b,
		const double	pab,
		const double	ftz[2],
		const double *const	rab,
		const tensor *const	vab,
		tensor *	force )

Definition at line 360 of file grid_dgemm_integrate.c.

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update_virial_pair()

void update_virial_pair	(	orbital	a,
		orbital	b,
		const double	pab,
		const double	ftz[2],
		const double *const	rab,
		const tensor *const	vab,
		tensor *	virial )

Definition at line 374 of file grid_dgemm_integrate.c.

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update_all()

void update_all	(	const bool	compute_forces,
		const bool	compute_virial,
		const orbital	a,
		const orbital	b,
		const double	f,
		const double *const	ftz,
		const double *	rab,
		const tensor *	vab,
		const double	pab,
		double *	hab,
		tensor *	forces,
		tensor *	virials )

Definition at line 398 of file grid_dgemm_integrate.c.

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update_tau()

void update_tau ( const bool compute_forces, const bool compute_virial, const orbital a, const orbital b, const double ftz[2], const double *const rab, const tensor *const vab, const double pab, double *const hab, tensor * forces, tensor * virials )

static

Definition at line 415 of file grid_dgemm_integrate.c.

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update_hab_forces_and_stress()

void update_hab_forces_and_stress ( const _task * task, const tensor *const vab, const tensor *const pab, const bool compute_tau, const bool compute_forces, const bool compute_virial, tensor *const forces, tensor *const virial, tensor *const hab )

static

Definition at line 436 of file grid_dgemm_integrate.c.

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extract_cube()

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

Definition at line 477 of file grid_dgemm_integrate.c.

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grid_integrate()

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

Definition at line 571 of file grid_dgemm_integrate.c.

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integrate_one_grid_level_dgemm()

void integrate_one_grid_level_dgemm	(	grid_context *const	ctx,
		const int	level,
		const bool	calculate_tau,
		const bool	calculate_forces,
		const bool	calculate_virial,
		const int *const	shift_local,
		const int *const	border_width,
		const offload_buffer *const	pab_blocks,
		offload_buffer *const	hab_blocks,
		tensor *	forces_,
		tensor *	virial_ )

Definition at line 745 of file grid_dgemm_integrate.c.

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grid_dgemm_integrate_task_list()

void grid_dgemm_integrate_task_list	(	void *	ptr,
		const bool	compute_tau,
		const int	natoms,
		const int	nlevels,
		const offload_buffer *const	pab_blocks,
		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 using matrix - matrix multiplication.

Definition at line 1052 of file grid_dgemm_integrate.c.

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