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sc::StdDenFunctional Class Reference

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

`#include <functional.h>`

Inheritance diagram for sc::StdDenFunctional:
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Collaboration diagram for sc::StdDenFunctional:
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## 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. More...
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. 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 &)
DescribedClass & | operator= (const DescribedClass &)
ClassDesc * | class_desc () const throw ()
| 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.
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. More...
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. More...

## Protected Member Functions
void | init_arrays (int n)

## 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. More...
static SavableState * | key_restore_state (StateIn &si, const char *keyword)
| Like restore_state, but keyword is used to override values while restoring. More...
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
SVWN1RPA | SlaterXFunctional +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 |  |
mPW1PW91 | 0.16 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::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:

- functional.h