MPQC  3.0.0-alpha
sc::StdDenFunctional Class Reference

The StdDenFunctional class is used to construct the standard density functionals. More...

#include <chemistry/qc/dft/functional.h>

Inheritance diagram for sc::StdDenFunctional:
sc::SumDenFunctional sc::DenFunctional sc::SavableState sc::DescribedClass sc::RefCount

Public Member Functions

 StdDenFunctional (const Ref< KeyVal > &)
 The name keyword is read from the input and is used to initialize the functional. More...
 
 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. More...
 
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: More...
 
 SumDenFunctional (StateIn &)
 
void set_spin_polarized (int)
 
void set_compute_potential (int)
 
int need_density_gradient ()
 
void point (const PointInputData &, PointOutputData &)
 
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 &)
 
virtual int need_density_hessian ()
 
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)
 
void fd_point (const PointInputData &, PointOutputData &)
 
int test (const PointInputData &)
 
int test ()
 
- Public Member Functions inherited from sc::SavableState
SavableStateoperator= (const SavableState &)
 
void save_state (StateOut &)
 Save the state of the object as specified by the StateOut object. More...
 
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. More...
 
virtual void save_vbase_state (StateOut &)
 Save the virtual bases for the object. More...
 
- Public Member Functions inherited from sc::DescribedClass
 DescribedClass (const DescribedClass &)
 
DescribedClassoperator= (const DescribedClass &)
 
ClassDescclass_desc () const MPQC__NOEXCEPT
 This returns the unique pointer to the ClassDesc corresponding to the given type_info object. More...
 
const char * class_name () const
 Return the name of the object's exact type.
 
int class_version () const
 Return the version of the class.
 
Ref< DescribedClassref ()
 Return this object wrapped up in a Ref smart pointer. More...
 
- Public Member Functions inherited from sc::RefCount
size_t identifier () const
 Return the unique identifier for this object that can be compared for different objects of different types. More...
 
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. More...
 

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. More...
 
- Protected Member Functions inherited from sc::RefCount
 RefCount (const RefCount &)
 
RefCountoperator= (const RefCount &)
 

Protected Attributes

std::string 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 SavableStaterestore_state (StateIn &si)
 Restores objects saved with save_state. More...
 
static SavableStatekey_restore_state (StateIn &si, const char *keyword)
 Like restore_state, but keyword is used to override values while restoring.
 
static SavableStatedir_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 B3LYP b3lyp
B3PW91 0.2 HF-Exchange B3PW91
B3P86 0.2 HF-Exchange
PBE PBEXFunctional +PBECFunctional xpbe96 cpbe96
PW91 PW91XFunctional +PW91CFunctional
mPW(PW91)PW91 mPW91XFunctional(PW91) +PW91CFunctional PW91PW91
mPWPW91 mPW91XFunctional(mPW91) +PW91CFunctional
mPW1PW910.16 HF-Exchange


Constructor & Destructor Documentation

◆ StdDenFunctional()

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

◆ save_data_state()

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.


The documentation for this class was generated from the following file:

Generated at Sun Jan 26 2020 23:24:13 for MPQC 3.0.0-alpha using the documentation package Doxygen 1.8.16.