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sc::mPW91XFunctional Class Reference Implements a modified 1991 Perdew-Wang exchange functional. More... #include <functional.h> Inheritance diagram for sc::mPW91XFunctional: [legend]Collaboration diagram for sc::mPW91XFunctional: [legend]List of all members. Public Types enum   Func { B88, PW91, mPW91 } Public Methods   mPW91XFunctional ()   Construct an mPW exchange functional.   mPW91XFunctional (Func variant)   Construct an mPW form exchange functional using the given functional variant. More...   mPW91XFunctional (const Ref< KeyVal > &)   Construct an mPW form exchange functional. More...   mPW91XFunctional (StateIn &)   ~mPW91XFunctional () 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... int  need_density_gradient () void  point (const PointInputData &, PointOutputData &) void  init_constants (Func) Protected Methods void  spin_contrib (const PointInputData::SpinData &, double &mpw, double &dmpw_dr, double &dmpw_dg) Protected Attributes double  b double  beta double  c double  d double  a_x double  x_d_coef Detailed Description Implements a modified 1991 Perdew-Wang exchange functional. C. Adamo and V. Barone, J. Chem. Phys., 108(2), pp. 664-674, 1998. Constructor & Destructor Documentation sc::mPW91XFunctional::mPW91XFunctional (  Func    variant )    Construct an mPW form exchange functional using the given functional variant. The variant can be B88, PW91, or mPW91. sc::mPW91XFunctional::mPW91XFunctional (  const Ref< KeyVal > &    )    Construct an mPW form exchange functional. The following keywords are recognized: constants This can be B88 to give the Becke88 exchange functional; PW91, to give results similar to the PW91 exchange functional; or mPW91, to give the new functional developed by Adamo and Barone. b beta c d x_d_coef The coefficient of , where is the reduced gradient. Member Function Documentation void sc::mPW91XFunctional::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::DenFunctional. The documentation for this class was generated from the following file: functional.h