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JDFTx
1.7.0
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JDFTx
1.7.0
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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 | |
| LatticeGradient & | operator*= (double scale) |
| LatticeGradient & | operator+= (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 | |
Vector-space entry for lattice minimization (stress and forces):