struct CPMDCStressTensor

Overview

Cartesian stress tensor after a successful PEF evaluation. More…

#include 

struct CPMDCStressTensor {
    // fields

    int valid;
    double values[9];
};

Detailed Documentation

Cartesian stress tensor after a successful PEF evaluation.

Layout is row-major [xx, xy, xz, yx, yy, yz, zx, zy, zz] in Hartree/Bohr^3 (OpenCPMD paiu/omega after totstr when cntltpres). valid is set only when that tensor was computed for a periodic cell. A positive cell volume is not enough: an isolated (cluster/Hockney) box leaves valid unset. Returns 0 when out->valid is set; -1 when stress was not computed.

Fields

int valid

Non-zero only when stress was computed for a periodic cell.

double values[9]

Row-major [xx, xy, xz, yx, yy, yz, zx, zy, zz], Hartree/Bohr^3.