sc_mPW91XFunctional3
Implements a modified 1991 perdew-wang exchange functional.
Usage
#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
Additional Inherited Members
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
int sc::mPW91XFunctional::need_density_gradient () [virtual]
Reimplemented from sc::DenFunctional.
void sc::mPW91XFunctional::point (const PointInputData &, PointOutputData &) [virtual]
Implements sc::DenFunctional.
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.
Releases
6 releases since Debian 3.1 (Sarge); the text changed 5 times.