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

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.

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.