sc::StdDenFunctional Class Reference

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

#include <functional.h>

Inheritance diagram for sc::StdDenFunctional:
sc::SumDenFunctional sc::DenFunctional sc::SavableState sc::DescribedClass sc::RefCount sc::Identity

List of all members.

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_

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


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.


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

Generated at Sat Jan 9 06:56:28 2010 for MPQC 2.3.1 using the documentation package Doxygen 1.6.1.