sc::mPW91XFunctional Class Reference
Implements a modified 1991 Perdew-Wang exchange functional. More...
#include <functional.h>
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.
Construct an mPW form exchange functional.
The following keywords are recognized:
constantsThis 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.
bbetacdx_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: