ergo
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The PW86 exchange functional and its derivative. More...
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#define | _XOPEN_SOURCE 600 |
#define | _XOPEN_SOURCE_EXTENDED 1 |
#define | __CVERSION__ |
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static int | pw86x_isgga (void) |
static int | pw86x_read (const char *conf_line) |
static real | pw86x_energy (const FunDensProp *dp) |
static void | pw86x_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dp) |
Variables | |
Functional | PW86xFunctional |
The PW86 exchange functional and its derivative.
Contributed by Olav Fossgaard, olav@, May 2002 chem .uit. no
Reference: Phys. Rev. B 33. 8800 (1986)
#define __CVERSION__ |
#define _XOPEN_SOURCE 600 |
#define _XOPEN_SOURCE_EXTENDED 1 |
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References FunDensProp_::grada, FunDensProp_::gradb, POW, FunDensProp_::rhoa, and FunDensProp_::rhob.
Referenced by pw86x_isgga().
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References FunFirstFuncDrv::df0010, FunFirstFuncDrv::df1000, FunDensProp_::grada, FunDensProp_::gradb, POW, FunDensProp_::rhoa, and FunDensProp_::rhob.
Referenced by pw86x_isgga().
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References pw86x_energy(), pw86x_first(), and pw86x_read().
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References fun_set_hf_weight.
Referenced by pw86x_isgga().
Functional PW86xFunctional |