sc::mPW91XFunctional(3) | MPQC | sc::mPW91XFunctional(3) |
sc::mPW91XFunctional - Implements a modified 1991 Perdew-Wang exchange functional.
#include <functional.h>
Inherits sc::DenFunctional.
enum Func { B88, PW91, mPW91 }
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)
void spin_contrib (const PointInputData::SpinData
&, double &mpw, double &dmpw_dr, double &dmpw_dg)
double b
double beta
double c
double d
double a_x
double x_d_coef
Implements a modified 1991 Perdew-Wang exchange functional.
C. Adamo and V. Barone, J. Chem. Phys., 108(2), pp. 664-674, 1998.
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:
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.
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