JDFTx  1.4.2
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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...
 
struct  BGWparams
 Parameters for BGW output. 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