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::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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