sc::SumDenFunctional(3) Library Functions Manual sc::SumDenFunctional(3)

sc::SumDenFunctional - The SumDenFunctional computes energies and densities using the a sum of energy density functions method.

#include <functional.h>

Inherits sc::DenFunctional.

Inherited by sc::StdDenFunctional.


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.


int n_
Ref< DenFunctional > * funcs_
double * coefs_

Protected Attributes inherited from sc::DenFunctional
int spin_polarized_
int compute_potential_
double a0_

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)

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 &)

The SumDenFunctional computes energies and densities using the a sum of energy density functions method.

This KeyVal constructor reads the following keywords:

funcs
Specifies an array of DenIntegrator objects.
coefs
Specifies the coefficient of each DenIntegrator object.
a0
Specifies the coefficient of the Hartree-Fock exchange. This is nonzero for hybrid functionals. The default is zero.

For example, the B3LYP functional can be specified with the following input:

functional<SumDenFunctional>: (
  a0 = 0.2
  coefs = [ 0.8 0.72 0.19 0.81 ]
  funcs: [
    <SlaterXFunctional>:()
    <Becke88XFunctional>:()
    <VWN1LCFunctional>:( rpa = 1 )
    <LYPCFunctional>:()
  ]
)

Override the DenFunctional::a0() member, so that a0's in contributing functionals can be added in as well.

Reimplemented from sc::DenFunctional.

Reimplemented from sc::DenFunctional.

Implements sc::DenFunctional.

Print the object.

Reimplemented from sc::DescribedClass.

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.

Reimplemented from sc::DenFunctional.

Reimplemented from sc::DenFunctional.

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