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sc::mPW91XFunctional(3) MPQC sc::mPW91XFunctional(3) NAME sc::mPW91XFunctional - Implements a modified 1991 Perdew-Wang exchange functional. SYNOPSIS #include <functional.h> Inherits sc::DenFunctional. 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) Public Member Functions inherited from sc::DenFunctional DenFunctional (const Ref< KeyVal > &) DenFunctional (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. virtual void set_spin_polarized (int i) virtual void set_compute_potential (int i) virtual int need_density_gradient () virtual int need_density_hessian () virtual void point (const PointInputData &, PointOutputData &)=0 void gradient (const PointInputData &, PointOutputData &, double *gradient, int acenter, GaussianBasisSet *basis, const double *dmat_a, const double *dmat_b, int ncontrib, const int *contrib, int ncontrib_bf, const int *contrib_bf, const double *bs_values, const double *bsg_values, const double *bsh_values) virtual double a0 () const Returns the fraction of Hartee-Fock exchange to be included. void fd_point (const PointInputData &, PointOutputData &) int test (const PointInputData &) int test () Public Member Functions inherited from sc::SavableState SavableState & operator= (const SavableState &) void save_state (StateOut &) Save the state of the object as specified by the StateOut object. void save_object_state (StateOut &) This can be used for saving state when the exact type of the object is known for both the save and the restore. virtual void save_vbase_state (StateOut &) Save the virtual bases for the object. virtual 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. Public Member Functions inherited from sc::DescribedClass DescribedClass (const DescribedClass &) DescribedClass & operator= (const DescribedClass &) ClassDesc * class_desc () const throw () This returns the unique pointer to the ClassDesc corresponding to the given type_info object. const char * class_name () const Return the name of the object's exact type. int class_version () const Return the version of the class. virtual void print (std::ostream &=ExEnv::out0()) const Print the object. Public Member Functions inherited from sc::RefCount int lock_ptr () const Lock this object. int unlock_ptr () const Unlock this object. void use_locks (bool inVal) start and stop using locks on this object refcount_t nreference () const Return the reference count. refcount_t reference () Increment the reference count and return the new count. refcount_t dereference () Decrement the reference count and return the new count. int managed () const void unmanage () Turn off the reference counting mechanism for this object. int managed () const Return 1 if the object is managed. Otherwise return 0. Public Member Functions inherited from sc::Identity Identifier identifier () Return the Identifier for this argument. Protected Member Functions void spin_contrib (const PointInputData::SpinData &, double &mpw, double &dmpw_dr, double &dmpw_dg) Protected Member Functions inherited from sc::DenFunctional void do_fd_point (PointInputData &id, double &in, double &out, double lower_bound, double upper_bound) Protected Member Functions inherited from sc::SavableState SavableState (const SavableState &) SavableState (StateIn &) Each derived class StateIn CTOR handles the restore corresponding to calling save_object_state, save_vbase_state, and save_data_state listed above. Protected Member Functions inherited from sc::RefCount RefCount (const RefCount &) RefCount & operator= (const RefCount &) Protected Attributes double b double beta double c double d double a_x double x_d_coef Protected Attributes inherited from sc::DenFunctional int spin_polarized_ int compute_potential_ double a0_ Additional Inherited Members Static Public Member Functions inherited from sc::SavableState static void save_state (SavableState *s, StateOut &) static SavableState * restore_state (StateIn &si) Restores objects saved with save_state. static SavableState * key_restore_state (StateIn &si, const char *keyword) Like restore_state, but keyword is used to override values while restoring. static SavableState * dir_restore_state (StateIn &si, const char *objectname, const char *keyword=0) 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. 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. Member Function Documentation 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. Author Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Tue May 13 2025 sc::mPW91XFunctional(3)
NAME | SYNOPSIS | Detailed Description | Constructor & Destructor Documentation | Member Function Documentation | Author
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