MPQC 2.3.1

- Main Page
- Related Pages
- Classes
- Files

- Class List
- Class Hierarchy
- Class Members

Public Member Functions | Protected Attributes | List of all members
sc::VWN1LCFunctional Class Reference

The VWN1LCFunctional computes energies and densities using the VWN1 local correlation term (from Vosko, Wilk, and Nusair). More...

`#include <functional.h>`

Inheritance diagram for sc::VWN1LCFunctional:
[legend]
Collaboration diagram for sc::VWN1LCFunctional:
[legend]

## Public Member Functions
| VWN1LCFunctional ()
| Construct a VWN1 functional using Monte-Carlo parameters.
| VWN1LCFunctional (int use_rpa)
| Construct a VWN1 functional using the RPA parameters.
| VWN1LCFunctional (const Ref< KeyVal > &)
| Construct a VWN1 functional using the Monte-Carlo parameters by default. More...
| VWN1LCFunctional (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 | point_lc (const PointInputData &, PointOutputData &, double &, double &, double &)
Public Member Functions inherited from sc::VWNLCFunctional
| VWNLCFunctional (const Ref< KeyVal > &)
| VWNLCFunctional (StateIn &)
Public Member Functions inherited from sc::LSDACFunctional
| LSDACFunctional (const Ref< KeyVal > &)
| LSDACFunctional (StateIn &)
void | point (const PointInputData &, PointOutputData &)
Public Member Functions inherited from sc::DenFunctional
| DenFunctional (const Ref< KeyVal > &)
| DenFunctional (StateIn &)
virtual void | set_spin_polarized (int i)
virtual void | set_compute_potential (int i)
virtual int | need_density_gradient ()
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)
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. 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.
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. 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 Attributes
double | x0p_
double | bp_
double | cp_
double | x0f_
double | bf_
double | cf_
Protected Attributes inherited from sc::VWNLCFunctional
double | Ap_
double | Af_
double | A_alpha_
double | x0p_mc_
double | bp_mc_
double | cp_mc_
double | x0f_mc_
double | bf_mc_
double | cf_mc_
double | x0p_rpa_
double | bp_rpa_
double | cp_rpa_
double | x0f_rpa_
double | bf_rpa_
double | cf_rpa_
double | x0_alpha_mc_
double | b_alpha_mc_
double | c_alpha_mc_
double | x0_alpha_rpa_
double | b_alpha_rpa_
double | c_alpha_rpa_

## 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)
Protected Member Functions inherited from sc::VWNLCFunctional
void | init_constants ()
double | F (double x, double A, double x0, double b, double c)
double | dFdr_s (double x, double A, double x0, double b, double c)

## Detailed Description

The VWN1LCFunctional computes energies and densities using the VWN1 local correlation term (from Vosko, Wilk, and Nusair).

## Constructor & Destructor Documentation

sc::VWN1LCFunctional::VWN1LCFunctional | ( | const Ref< KeyVal > & |  | ) |

Construct a VWN1 functional using the Monte-Carlo parameters by default.

If rpa is set to true, then load the RPA paramenters. Furthermore, each value can be overridden by assigning to x0p, bp, cp, x0f, bf, and/or cf.

## Member Function Documentation

void sc::VWN1LCFunctional::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::VWNLCFunctional.

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

- functional.h