#include <functional.h>
Inheritance diagram for sc::mPW91XFunctional:
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 |
C. Adamo and V. Barone, J. Chem. Phys., 108(2), pp. 664-674, 1998.
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:
constants
b
beta
c
d
x_d_coef
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.