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sc::StdDenFunctional(3) MPQC sc::StdDenFunctional(3) NAME sc::StdDenFunctional - The StdDenFunctional class is used to construct the standard density functionals. SYNOPSIS #include <functional.h> Inherits sc::SumDenFunctional. Public Member Functions StdDenFunctional (const Ref< KeyVal > &) The name keyword is read from the input and is used to initialize the functional. StdDenFunctional (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. void print (std::ostream &=ExEnv::out0()) const Print the object. Public Member Functions inherited from sc::SumDenFunctional SumDenFunctional (const Ref< KeyVal > &) This KeyVal constructor reads the following keywords: SumDenFunctional (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. void set_spin_polarized (int) void set_compute_potential (int) int need_density_gradient () void point (const PointInputData &, PointOutputData &) void print (std::ostream &=ExEnv::out0()) const Print the object. double a0 () const Override the DenFunctional::a0() member, so that a0's in contributing functionals can be added in as well. 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 init_arrays (int n) 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 char * name_ Protected Attributes inherited from sc::SumDenFunctional int n_ Ref< DenFunctional > * funcs_ double * coefs_ 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 The StdDenFunctional class is used to construct the standard density functionals. The table below lists the functional names and the equivalent functionals in other packages. The Name column gives the name as it is given in the input file (this is case sensitive). Functional names with non-alpha-numeric names should be given in double quotes. The description column gives the classes used to build up the functional and its coefficient, if it is other than one. The G98 column lists the equivalent functional in Gaussian 98 A.6. The NWChem column lists the equivalent functional in NWChem 3.3.1. Name Description G98 NWChem XALPHA XalphaFunctional XALPHA HFS SlaterXFunctional HFS slater HFB Becke88XFunctional HFB becke88 HFG96 G96XFunctional G96LYP G96XFunctional +LYPCFunctional G96LYP BLYP SlaterXFunctional +Becke88XFunctional +LYPCFunctional BLYP SVWN1 SlaterXFunctional +VWN1LCFunctional slater vwn_1 SVWN1RPASlaterXFunctional +VWN1LCFunctional(1) slater vwn_1_rpa SVWN2 SlaterXFunctional +VWN2LCFunctional slater vwn_2 SVWN3 SlaterXFunctional +VWN2LCFunctional slater vwn_3 SVWN4 SlaterXFunctional +VWN4LCFunctional slater vwn_4 SVWN5 SlaterXFunctional +VWN5LCFunctional SVWN5 slater vwn_5 SPZ81 SlaterXFunctional +PZ81LCFunctional SPL SPW92 SlaterXFunctional +PW92LCFunctional slater pw91lda BP86 SlaterXFunctional +Becke88XFunctional +P86CFunctional +PZ81LCFunctional becke88 perdue86 B3LYP 0.2 HF-Exchange • 0.8 SlaterXFunctional • 0.72 Becke88XFunctional • 0.19 VWN1LCFunctional(1) • 0.81 LYPCFunctional B3LYP b3lyp B3PW91 0.2 HF-Exchange • 0.8 SlaterXFunctional • 0.72 Becke88XFunctional • 0.19 PW91CFunctional • 0.81 PW92LCFunctional B3PW91 B3P86 0.2 HF-Exchange • 0.8 SlaterXFunctional • 0.72 Becke88XFunctional • 0.19 P86CFunctional • 0.81 VWN1LCFunctional (1) PBE PBEXFunctional +PBECFunctional xpbe96 cpbe96 PW91 PW91XFunctional +PW91CFunctional mPW(PW91)PW91 mPW91XFunctional(PW91) +PW91CFunctional PW91PW91 mPWPW91 mPW91XFunctional(mPW91) +PW91CFunctional mPW1PW910.16 HF-Exchange • 0.84 mPW91XFunctional(mPW91) +PW91CFunctional Constructor & Destructor Documentation sc::StdDenFunctional::StdDenFunctional (const Ref< KeyVal > &) The name keyword is read from the input and is used to initialize the functional. See the general StdDenFunctional description for a list of valid values for name. Member Function Documentation void sc::StdDenFunctional::print (std::ostream & = ExEnv::out0()) const [virtual] Print the object. Reimplemented from sc::SumDenFunctional. void sc::StdDenFunctional::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::SumDenFunctional. Author Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Tue May 13 2025 sc::StdDenFunctional(3)
NAME | SYNOPSIS | Detailed Description | Constructor & Destructor Documentation | Member Function Documentation | Author
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