JDFTx  1.7.0
Dump_internal.h File Reference


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  DumpCprime


void dumpExcitations (const Everything &e, const char *filename)
 Dump information about excitation energies and matrix elements.
void dumpFCI (const Everything &e, const char *filename)
 Dump coulomb matrix elements in FCIDUMP format.
void dumpMoment (const Everything &e, const char *filename)
 Dump dipole 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
void dumpProjections (const Everything &e, const char *filename, bool ortho, bool norm)
 Dump band projections to atomic orbitals or ortho-orbitals depending on ortho, and complex or real based on norm.

Detailed Description

Implementation internals for output modules