Provided by: libsc-doc_2.3.1-22build2_all 
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 &)
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
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.
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.
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::DescribedClass.
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::DenFunctional.
Author
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