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StdDenFunctional Class Reference

The StdDenFunctional class is used to construct the standard density functionals. More...

#include <functional.h>

Inheritance diagram for StdDenFunctional

[legend]Collaboration diagram for StdDenFunctional:

[legend]List of all members.

Public Methods
	StdDenFunctional ()
	StdDenFunctional (const Ref< KeyVal > &)
	The "name" keyword is read from the input and is used to initialize the functional. More...
	StdDenFunctional (StateIn &)
	~StdDenFunctional ()
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. More...
void	print (std::ostream &=ExEnv::out()) const
	Print the object.
Protected Methods
void	init_arrays (int n)
Protected Attributes
char*	name_

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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
SVWN1RPA	SlaterXFunctional +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	PW91PW91
mPWPW91	mPW91XFunctional(mPW91) +PW91CFunctional
mPW1PW91	0.16 HF-Exchange + 0.84 mPW91XFunctional(mPW91) +PW91CFunctional

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Constructor & Destructor Documentation

StdDenFunctional::StdDenFunctional ( const Ref< KeyVal > & )

The "name" keyword is read from the input and is used to initialize the functional. All other keywords will be ignored.

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Member Function Documentation

void StdDenFunctional::save_data_state ( StateOut & s ) [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 SumDenFunctional.

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The documentation for this class was generated from the following file:

• functional.h

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