JDFTx  1.7.0
LatticeGradient Struct Reference

Vector-space entry for lattice minimization (stress and forces): More...

#include <LatticeMinimizer.h>

Public Member Functions

void init (const class IonInfo &iInfo)
 initialize correct sizes
 
LatticeGradientoperator*= (double scale)
 
LatticeGradientoperator+= (const LatticeGradient &)
 
LatticeGradient operator+ (const LatticeGradient &) const
 
LatticeGradient operator- (const LatticeGradient &) const
 

Static Public Member Functions

static double maxComponent (const LatticeGradient *)
 MinimizeParams::maxCalculator for max force/stress component.
 

Public Attributes

matrix3 lattice
 lattice component (stress)
 
IonicGradient ionic
 ionic or internal geometry component (forces)
 
diagMatrix thermostat
 optional extra degrees of freedom used by thermostats in IonicDynamics
 
diagMatrix barostat
 optional extra degrees of freedom used by barostats in IonicDynamics
 

Detailed Description

Vector-space entry for lattice minimization (stress and forces):


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