fun-optx.c File Reference
Implementation of OPTX exchange functional and its derivatives.
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#include <math.h>
#include <stddef.h>
#include "functionals.h"
Detailed Description
Implementation of OPTX exchange functional and its derivatives.
#### this is just the gradient corrected term for KT3 functional#### Reference: N.C. Handy and A.J. Cohen, Mol. Phys., 99, 403 (2001). Keal, Tozer, in press (2004). 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 |
Function Documentation
References FunFirstFuncDrv::df0001, FunFirstFuncDrv::df0010, FunFirstFuncDrv::df0100, FunFirstFuncDrv::df1000, GAMMA, FunDensProp_::grada, FunDensProp_::gradb, OPTX_THRESHOLD, POW, FunDensProp_::rhoa, and FunDensProp_::rhob.
static int optx_isgga |
( |
void |
|
) |
[static] |
static int optx_read |
( |
const char * |
conf_line |
) |
[static] |
References FunSecondFuncDrv::df0001, FunSecondFuncDrv::df0002, FunSecondFuncDrv::df0010, FunSecondFuncDrv::df0020, FunSecondFuncDrv::df0100, FunSecondFuncDrv::df0101, FunSecondFuncDrv::df0200, FunSecondFuncDrv::df1000, FunSecondFuncDrv::df1010, FunSecondFuncDrv::df2000, GAMMA, FunDensProp_::grada, FunDensProp_::gradb, OPTX_THRESHOLD, POW, FunDensProp_::rhoa, and FunDensProp_::rhob.
References 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, GAMMA, FunDensProp_::grada, FunDensProp_::gradb, OPTX_THRESHOLD, POW, FunDensProp_::rhoa, and FunDensProp_::rhob.
Variable Documentation