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sc::StdDenFunctional Class Reference

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

`#include <functional.h>`

Inheritance diagram for sc::StdDenFunctional:

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:

- functional.h