Caller-owned band. More...

#include <eon_relax_engine.h>

Public Attributes
eon_relax_version_t	version
uint64_t	flags
int64_t	n_images
int64_t	n_atoms
double *	positions
const int32_t *	atomic_nrs
const double *	boxes
const int32_t *	is_fixed
const double *	mode
const int64_t *	image_ids
const double *	masses

Detailed Description

Caller-owned band.

The caller stamps version (EON_RELAX_VERSION_INIT) and zeroes flags. positions is 3*n_atoms*n_images (image stride 3*n_atoms). A successful NEB run or step writes interior images only; endpoints stay in the caller frame. atomic_nrs is n_atoms (shared composition), boxes is 9*n_images in Matter::getCell().data() order (eOn Matrix3d is RowMajor). is_fixed may be NULL (all free) or n_atoms (1 = fixed atom). mode may be NULL; required for kind=saddle (3*n_atoms). image_ids may be NULL; dest run/step emits dest path[] slots on the surface request (pointer identity) and does not read this field. masses may be NULL (each atom mass 1.0) or n_atoms (amu); readers honor masses only when version.minor >= 1. For kind=NEB, n_images must equal Parameters.neb_options.image_count + 2 (NSDMI 7). positions layout matches Matter AtomMatrix (row-major xyz per atom).

Definition at line 146 of file eon_relax_engine.h.

Member Data Documentation

◆ atomic_nrs

const int32_t* eon_relax_band_t::atomic_nrs

Definition at line 152 of file eon_relax_engine.h.

◆ boxes

const double* eon_relax_band_t::boxes

Definition at line 153 of file eon_relax_engine.h.

◆ flags

uint64_t eon_relax_band_t::flags

Definition at line 148 of file eon_relax_engine.h.

◆ image_ids

const int64_t* eon_relax_band_t::image_ids

Definition at line 156 of file eon_relax_engine.h.

◆ is_fixed

const int32_t* eon_relax_band_t::is_fixed

Definition at line 154 of file eon_relax_engine.h.

◆ masses

const double* eon_relax_band_t::masses

Definition at line 157 of file eon_relax_engine.h.

◆ mode

const double* eon_relax_band_t::mode

Definition at line 155 of file eon_relax_engine.h.

◆ n_atoms

int64_t eon_relax_band_t::n_atoms

Definition at line 150 of file eon_relax_engine.h.

◆ n_images

int64_t eon_relax_band_t::n_images

Definition at line 149 of file eon_relax_engine.h.

◆ positions

double* eon_relax_band_t::positions

Definition at line 151 of file eon_relax_engine.h.

◆ version

eon_relax_version_t eon_relax_band_t::version

Definition at line 147 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