JDFTx  1.3.1
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Dump_internal.h File Reference

Classes

class  DumpSelfInteractionCorrection
 Output self-interaction correction for the KS eigenvalues. More...
 
struct  SlabEpsilon
 Slab dielectric function calculator. More...
 
struct  BulkEpsilon
 Bulk dielectric function calculator. More...
 
struct  ChargedDefect
 Charged defect correction calculator. More...
 
struct  ChargedDefect::Center
 Model charge decsription (one for each defect in unit cell) More...
 

Namespaces

 Moments
 Helper functions for moment calculations.
 

Functions

void dumpExcitations (const Everything &e, const char *filename)
 Dump information about excitation energies and matrix elements.
 
void Moments::rn_pow_x (int i, vector3<> r, int dir, matrix3<> R, double moment, vector3<> r0, double *rx)
 set multipole spatial weights
 
void Moments::dumpMoment (const Everything &e, const char *filename, int n, vector3<> origin)
 output multipole moments
 
ScalarFieldArray XC_Analysis::tauWeizsacker (const Everything &e)
 Output Weizsacker KE density.
 
ScalarFieldArray XC_Analysis::spness (const Everything &e)
 Output 'single-particle-ness'.
 
ScalarFieldArray XC_Analysis::sHartree (const Everything &e)
 output spin Hartree potentials
 

Detailed Description

Implementation internals for output modules