sc::StdDenFunctional

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 PW91PW91
mPWPW91 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::print (std::ostream & = ExEnv::out0()) const[virtual]

Print the object.

Reimplemented from sc::SumDenFunctional.

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

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