fun-kt.c File Reference
Implementation of KT functional and its derivatives.
More...
#include <math.h>
#include <stddef.h>
#include "functionals.h"
Detailed Description
Implementation of KT functional and its derivatives.
Or exactly: KT GGA correction to the functional for KT1,KT2 total functional energy is E_LDA+E_KT). Reference: Keal, Tozer, J. Chem. Phys., 119, 3015 (2003). GAMMA is included in the KTx definition in fun-gga.c implemented by Dave Wilson (davidwi@kjemi.uio.no) NOTE: this file may seem unnecessarily complex but the structure does pay off when implementing multiple functionals depending on different parameters.
Define Documentation
#define _XOPEN_SOURCE 600 |
#define _XOPEN_SOURCE_EXTENDED 1 |
#define FOURTH_ORDER_DERIVATIVES |
Function Documentation
References DELTA, FunFirstFuncDrv::df0001, FunFirstFuncDrv::df0010, FunFirstFuncDrv::df0100, FunFirstFuncDrv::df1000, FunDensProp_::grada, FunDensProp_::gradb, KT_THRESHOLD, POW, FunDensProp_::rhoa, and FunDensProp_::rhob.
References DELTA, FunFourthFuncDrv::df0001, FunFourthFuncDrv::df0002, FunFourthFuncDrv::df0003, FunFourthFuncDrv::df0004, FunFourthFuncDrv::df0010, FunFourthFuncDrv::df0020, FunFourthFuncDrv::df0030, FunFourthFuncDrv::df0040, FunFourthFuncDrv::df0100, FunFourthFuncDrv::df0101, FunFourthFuncDrv::df0102, FunFourthFuncDrv::df0103, FunFourthFuncDrv::df0200, FunFourthFuncDrv::df0201, FunFourthFuncDrv::df0202, FunFourthFuncDrv::df0300, FunFourthFuncDrv::df0301, FunFourthFuncDrv::df0400, FunFourthFuncDrv::df1000, FunFourthFuncDrv::df1010, FunFourthFuncDrv::df1020, FunFourthFuncDrv::df1030, FunFourthFuncDrv::df2000, FunFourthFuncDrv::df2010, FunFourthFuncDrv::df2020, FunFourthFuncDrv::df3000, FunFourthFuncDrv::df3010, FunFourthFuncDrv::df4000, FunDensProp_::grada, FunDensProp_::gradb, KT_THRESHOLD, POW, FunDensProp_::rhoa, and FunDensProp_::rhob.
static int kt_isgga |
( |
void |
|
) |
[static] |
static int kt_read |
( |
const char * |
conf_line |
) |
[static] |
References DELTA, FunSecondFuncDrv::df0001, FunSecondFuncDrv::df0002, FunSecondFuncDrv::df0010, FunSecondFuncDrv::df0020, FunSecondFuncDrv::df0100, FunSecondFuncDrv::df0101, FunSecondFuncDrv::df0200, FunSecondFuncDrv::df1000, FunSecondFuncDrv::df1010, FunSecondFuncDrv::df2000, FunDensProp_::grada, FunDensProp_::gradb, KT_THRESHOLD, POW, FunDensProp_::rhoa, and FunDensProp_::rhob.
References DELTA, FunThirdFuncDrv::df0001, FunThirdFuncDrv::df0002, FunThirdFuncDrv::df0003, FunThirdFuncDrv::df0010, FunThirdFuncDrv::df0020, FunThirdFuncDrv::df0030, FunThirdFuncDrv::df0100, FunThirdFuncDrv::df0101, FunThirdFuncDrv::df0102, FunThirdFuncDrv::df0200, FunThirdFuncDrv::df0201, FunThirdFuncDrv::df0300, FunThirdFuncDrv::df1000, FunThirdFuncDrv::df1010, FunThirdFuncDrv::df1020, FunThirdFuncDrv::df2000, FunThirdFuncDrv::df2010, FunThirdFuncDrv::df3000, FunDensProp_::grada, FunDensProp_::gradb, KT_THRESHOLD, POW, FunDensProp_::rhoa, and FunDensProp_::rhob.
Variable Documentation