sc_mPW91XFunctional (3) - Linux Manuals
Public Member Functions
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
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)
sc::mPW91XFunctional::mPW91XFunctional (const Ref< KeyVal > &)
Construct an mPW form exchange functional. The following keywords are recognized:
- 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.
- The coefficient of $x^d$, where $x$ 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.
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