sc::mpw91xfunctional(3)
NAME
sc::mPW91XFunctional - Implements a modified 1991 Perdew-Wang exchange
functional.
SYNOPSIS
#include <functional.h> Inherits sc::DenFunctional. Public Types enum Func { B88, PW91, mPW91 } Public Member Functions mPW91XFunctional () Construct an mPW exchange functional. mPW91XFunctional (Func variant) Construct an mPW form exchange functional using the given functional variant. mPW91XFunctional (const Ref< KeyVal > &) Construct an mPW form exchange functional. mPW91XFunctional (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. int need_density_gradient () void point (const PointInputData &, PointOutputData &) void init_constants (Func) Protected Member Functions 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 $x^d$, where $x$ 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.
Author
- Generated automatically by Doxygen for MPQC from the source code.