P86c implementation. More...
#include <math.h>
#include <stddef.h>
#include "functionals.h"
Defines | |
#define | __CVERSION__ |
Functions | |
static int | p86c_isgga (void) |
static int | p86c_read (const char *conf_line) |
static real | p86c_energy (const FunDensProp *dp) |
static void | p86c_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dp) |
static void | p86c_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dp) |
static void | p86c_third (FunThirdFuncDrv *ds, real factor, const FunDensProp *dp) |
Variables | |
Functional | P86cFunctional |
P86c implementation.
Automatically generated code implementing p86c functional and its derivatives. Generated by func-codegen.pl being a part of a "Automatic code generation framework for analytical functional derivative evaluation", Pawel Salek, 2004
This functional is connected by making following changes: 1. add "extern Functional p86cFunctional;" to 'functionals.h' 2. add "&p86cFunctional," to 'functionals.c' 3. add "fun-p86c}.c" to 'Makefile.am', 'Makefile.in' or 'Makefile'.
This functional has been generated from following input: ------ cut here ------- c0: 1.667e-3; cn1: 2.568e-3; cn2: 2.3266e-2; cn3: 7.389e-6; cd1: 1.0; cd2: 8.723; cd3: 0.472; cd4: 1.0e4*cn3; cinf: c0+cn1/cd1; phi1: (9.0*PI)^(1/6); phi2: 0.11;
rho: rhoa + rhob; grad: sqrt(grada*grada + gradb*gradb + 2*gradab); zeta: (rhoa-rhob)/(rhoa+rhob); dzet: 2^(1/3)*sqrt(((1+zeta)/2)^(5/3) + ((1-zeta)/2)^(5/3));
rs: (3/(4*PI*rho))^(1/3); crho: c0 + (cn1+cn2*rs+cn3*rs^2)/(1+cd2*rs+cd3*(rs^2)+cd4*(rs^3)); phi: phi1*phi2*(cinf/crho)*grad*(rho^(-7.0/6.0));
K(rhoa,rhob,grada,gradb,gradab):=exp(-phi)*crho*(grad^2)*(rho^(-4.0/3.0))/dzet;
------ cut here -------
#define __CVERSION__ |
static real p86c_energy | ( | const FunDensProp * | dp | ) | [static] |
References FunDensProp_::grada, FunDensProp_::gradab, FunDensProp_::gradb, POW, FunDensProp_::rhoa, FunDensProp_::rhob, and SQRT.
static void p86c_first | ( | FunFirstFuncDrv * | ds, | |
real | factor, | |||
const FunDensProp * | dp | |||
) | [static] |
static int p86c_isgga | ( | void | ) | [static] |
static int p86c_read | ( | const char * | conf_line | ) | [static] |
References fun_set_hf_weight.
static void p86c_second | ( | FunSecondFuncDrv * | ds, | |
real | factor, | |||
const FunDensProp * | dp | |||
) | [static] |
References FunSecondFuncDrv::df00001, FunSecondFuncDrv::df00002, FunSecondFuncDrv::df0001, FunSecondFuncDrv::df00011, FunSecondFuncDrv::df0002, FunSecondFuncDrv::df0010, FunSecondFuncDrv::df00101, FunSecondFuncDrv::df0011, FunSecondFuncDrv::df0020, FunSecondFuncDrv::df0100, FunSecondFuncDrv::df01001, FunSecondFuncDrv::df0101, FunSecondFuncDrv::df0110, FunSecondFuncDrv::df0200, FunSecondFuncDrv::df1000, FunSecondFuncDrv::df10001, FunSecondFuncDrv::df1001, FunSecondFuncDrv::df1010, FunSecondFuncDrv::df1100, FunSecondFuncDrv::df2000, FunDensProp_::grada, FunDensProp_::gradab, FunDensProp_::gradb, POW, FunDensProp_::rhoa, FunDensProp_::rhob, and SQRT.
static void p86c_third | ( | FunThirdFuncDrv * | ds, | |
real | factor, | |||
const FunDensProp * | dp | |||
) | [static] |
References FunThirdFuncDrv::df00001, FunThirdFuncDrv::df0001, FunThirdFuncDrv::df0002, FunThirdFuncDrv::df0003, FunThirdFuncDrv::df0010, FunThirdFuncDrv::df0011, FunThirdFuncDrv::df0012, FunThirdFuncDrv::df0020, FunThirdFuncDrv::df0021, FunThirdFuncDrv::df0030, FunThirdFuncDrv::df0100, FunThirdFuncDrv::df01001, FunThirdFuncDrv::df0101, FunThirdFuncDrv::df0102, FunThirdFuncDrv::df0110, FunThirdFuncDrv::df0111, FunThirdFuncDrv::df0120, FunThirdFuncDrv::df0200, FunThirdFuncDrv::df02001, FunThirdFuncDrv::df0201, FunThirdFuncDrv::df0210, FunThirdFuncDrv::df0300, FunThirdFuncDrv::df1000, FunThirdFuncDrv::df10001, FunThirdFuncDrv::df1001, FunThirdFuncDrv::df1002, FunThirdFuncDrv::df1010, FunThirdFuncDrv::df1011, FunThirdFuncDrv::df1020, FunThirdFuncDrv::df1100, FunThirdFuncDrv::df11001, FunThirdFuncDrv::df1101, FunThirdFuncDrv::df1110, FunThirdFuncDrv::df1200, FunThirdFuncDrv::df2000, FunThirdFuncDrv::df20001, FunThirdFuncDrv::df2001, FunThirdFuncDrv::df2010, FunThirdFuncDrv::df2100, FunThirdFuncDrv::df3000, FunDensProp_::grada, FunDensProp_::gradab, FunDensProp_::gradb, POW, FunDensProp_::rhoa, FunDensProp_::rhob, and SQRT.
{ "P86c", p86c_isgga, p86c_read, NULL, p86c_energy, p86c_first, p86c_second, p86c_third }
Referenced by b3p86_read(), b3p86g_read(), and bp86_read().