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sc::StdDenFunctional(3) MPQC sc::StdDenFunctional(3)
NAME
sc::StdDenFunctional - The StdDenFunctional class is used to construct
the standard density functionals.
SYNOPSIS
#include <functional.h>
Inherits sc::SumDenFunctional.
Public Member Functions
StdDenFunctional (const Ref< KeyVal > &)
The name keyword is read from the input and is used to initialize
the functional.
StdDenFunctional (StateIn &)
void save_data_state (StateOut &)
Save the base classes (with save_data_state) and the members in the
same order that the StateIn CTOR initializes them.
void print (std::ostream &=ExEnv::out0()) const
Print the object.
Protected Member Functions
void init_arrays (int n)
Protected Attributes
char * name_
Additional Inherited Members
Detailed Description
The StdDenFunctional class is used to construct the standard density
functionals.
The table below lists the functional names and the equivalent
functionals in other packages. The Name column gives the name as it is
given in the input file (this is case sensitive). Functional names with
non-alpha-numeric names should be given in double quotes. The
description column gives the classes used to build up the functional
and its coefficient, if it is other than one. The G98 column lists the
equivalent functional in Gaussian 98 A.6. The NWChem column lists the
equivalent functional in NWChem 3.3.1.
Name Description G98 NWChem XALPHA XalphaFunctional XALPHA HFS
SlaterXFunctional HFS slater HFB Becke88XFunctional HFB becke88 HFG96
G96XFunctional G96LYP G96XFunctional +LYPCFunctional G96LYP BLYP
SlaterXFunctional +Becke88XFunctional +LYPCFunctional BLYP SVWN1
SlaterXFunctional +VWN1LCFunctional slater vwn_1
SVWN1RPASlaterXFunctional +VWN1LCFunctional(1) slater vwn_1_rpa SVWN2
SlaterXFunctional +VWN2LCFunctional slater vwn_2 SVWN3
SlaterXFunctional +VWN2LCFunctional slater vwn_3 SVWN4
SlaterXFunctional +VWN4LCFunctional slater vwn_4 SVWN5
SlaterXFunctional +VWN5LCFunctional SVWN5 slater vwn_5 SPZ81
SlaterXFunctional +PZ81LCFunctional SPL SPW92 SlaterXFunctional
+PW92LCFunctional slater pw91lda BP86 SlaterXFunctional
+Becke88XFunctional +P86CFunctional +PZ81LCFunctional becke88 perdue86
B3LYP 0.2 HF-Exchange
· 0.8 SlaterXFunctional
· 0.72 Becke88XFunctional
· 0.19 VWN1LCFunctional(1)
· 0.81 LYPCFunctional
B3LYP b3lyp B3PW91 0.2 HF-Exchange
· 0.8 SlaterXFunctional
· 0.72 Becke88XFunctional
· 0.19 PW91CFunctional
· 0.81 PW92LCFunctional
B3PW91 B3P86 0.2 HF-Exchange
· 0.8 SlaterXFunctional
· 0.72 Becke88XFunctional
· 0.19 P86CFunctional
· 0.81 VWN1LCFunctional (1)
PBE PBEXFunctional +PBECFunctional xpbe96 cpbe96 PW91 PW91XFunctional
+PW91CFunctional mPW(PW91)PW91 mPW91XFunctional(PW91) +PW91CFunctional
PW91PW91mPWPW91 mPW91XFunctional(mPW91) +PW91CFunctional mPW1PW910.16
HF-Exchange
· 0.84 mPW91XFunctional(mPW91) +PW91CFunctional
Constructor & Destructor Documentation
sc::StdDenFunctional::StdDenFunctional (const Ref< KeyVal > &)
The name keyword is read from the input and is used to initialize the
functional. See the general StdDenFunctional description for a list of
valid values for name.
Member Function Documentation
void sc::StdDenFunctional::save_data_state (StateOut &) [virtual]
Save the base classes (with save_data_state) and the members in the
same order that the StateIn CTOR initializes them. This must be
implemented by the derived class if the class has data.
Reimplemented from sc::SumDenFunctional.
Author
Generated automatically by Doxygen for MPQC from the source code.
Version 2.3.1 Fri Feb 19 2016 sc::StdDenFunctional(3)
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