source/dft/fun-slater.c File Reference
Implementation of Slater functional and its derivatives .
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#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include "functionals.h"
Detailed Description
Implementation of Slater functional and its derivatives .
(c), Pawel Salek, pawsa@theochem.kth.se, aug 2001 Z. Rinkevicius adapted for open shell systems: energy, first derivatives. NOTE: this file may seem unnecessarily complex but the structure really pays off when implementing multiple functionals depending on different parameters.
Define Documentation
Function Documentation
References FunThirdFuncDrv::df0100, FunFourthFuncDrv::df0100, FunThirdFuncDrv::df0200, FunFourthFuncDrv::df0200, FunThirdFuncDrv::df0300, FunFourthFuncDrv::df0300, FunFourthFuncDrv::df0400, FunThirdFuncDrv::df1000, FunFourthFuncDrv::df1000, FunThirdFuncDrv::df2000, FunFourthFuncDrv::df2000, FunThirdFuncDrv::df3000, FunFourthFuncDrv::df3000, FunFourthFuncDrv::df4000, drv3_clear(), POW, FunDensProp_::rhoa, FunDensProp_::rhob, slater_third(), and SLATER_THRESHOLD.
static int slater_isgga |
( |
void |
|
) |
[static] |
static int slater_read |
( |
const char * |
conf_line |
) |
[static] |
Variable Documentation
Initial value:
Referenced by b3lyp_read(), b3lypgauss_read(), b3p86_read(), b3p86g_read(), b3pw91_read(), bhandh_read(), bhandhlyp_read(), blyp_read(), bp86_read(), bpw91_read(), camb3lyp_read(), kt1_read(), kt2_read(), kt3_read(), lb94_energy(), lb94_first(), lb94_fourth(), lb94_second(), lb94_third(), lda_energy(), lda_first(), lda_fourth(), lda_second(), lda_third(), ldagauss_read(), olyp_read(), and xalpha_read().