Host-surface request: one struct, engine-stamped version, so the callback contract grows behind the version head instead of by new symbols. More...

#include <eon_relax_engine.h>

Public Attributes
eon_relax_version_t	version
uint64_t	flags
int64_t	n_images
int64_t	n_atoms
const double *	positions
const int32_t *	atomic_nrs
const double *	boxes
const int64_t *	image_ids
double *	energies
double *	forces
double *	variances
uint64_t *	epoch_out

Detailed Description

Host-surface request: one struct, engine-stamped version, so the callback contract grows behind the version head instead of by new symbols.

n_images systems of one composition. positions/forces are 3*n_atoms*n_images, boxes 9*n_images, energies n_images, variances n_images (NULL when the engine does not consume variance), image_ids n_images (NULL when unmapped). epoch_out may be NULL; a written value keys Matter caches on the new surface generation.

Definition at line 182 of file eon_relax_engine.h.

Member Data Documentation

◆ atomic_nrs

const int32_t* eon_relax_surface_request_t::atomic_nrs

Definition at line 188 of file eon_relax_engine.h.

◆ boxes

const double* eon_relax_surface_request_t::boxes

Definition at line 189 of file eon_relax_engine.h.

◆ energies

double* eon_relax_surface_request_t::energies

Definition at line 191 of file eon_relax_engine.h.

◆ epoch_out

uint64_t* eon_relax_surface_request_t::epoch_out

Definition at line 194 of file eon_relax_engine.h.

◆ flags

uint64_t eon_relax_surface_request_t::flags

Definition at line 184 of file eon_relax_engine.h.

◆ forces

double* eon_relax_surface_request_t::forces

Definition at line 192 of file eon_relax_engine.h.

◆ image_ids

const int64_t* eon_relax_surface_request_t::image_ids

Definition at line 190 of file eon_relax_engine.h.

◆ n_atoms

int64_t eon_relax_surface_request_t::n_atoms

Definition at line 186 of file eon_relax_engine.h.

◆ n_images

int64_t eon_relax_surface_request_t::n_images

Definition at line 185 of file eon_relax_engine.h.

◆ positions

const double* eon_relax_surface_request_t::positions

Definition at line 187 of file eon_relax_engine.h.

◆ variances

double* eon_relax_surface_request_t::variances

Definition at line 193 of file eon_relax_engine.h.

◆ version

eon_relax_version_t eon_relax_surface_request_t::version

Definition at line 183 of file eon_relax_engine.h.

The documentation for this struct was generated from the following file:

/home/runner/work/eOn/eOn/include/eon/relax/eon_relax_engine.h

Public Attributes