ERKALE
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dft_t Struct Reference

DFT settings. More...

#include <scf.h>

Public Attributes

int x_func
 Used exchange functional.
 
int c_func
 Used correlation functional.
 
bool adaptive
 Adaptive grid?
 
double gridtol
 Integration grid tolerance.
 
int nrad
 Amount of radial shells (if not adaptive)
 
int lmax
 Maximum angular quantum number to integrate exactly (if not adaptive)
 
bool lobatto
 Use Lobatto quadrature?
 
bool nl
 
double vv10_b
 
double vv10_C
 
int nlnrad
 
int nllmax
 

Detailed Description

DFT settings.


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