Public Types

enum { X =0, Y =1, Z =2 }
This gives the elements of gradient arrays. enum { XX =0, YX =1, YY =2, ZX =3, ZY =4, ZZ =5 }
This gives the elements of hessian arrays.

Public Member Functions

BatchElectronDensity (const Ref< KeyVal > &)
BatchElectronDensity (const Ref< Wavefunction > &, double accuracy=DBL_EPSILON)
BatchElectronDensity (const Ref< BatchElectronDensity > &d, bool reference_parent_data=false)
This will construct copies of this. virtual void boundingbox (double valuemin, double valuemax, SCVector3 &p1, SCVector3 &p2)
Returns the bounding box. void clear ()
This will cause all stratch storage to be released. void compute_density (const SCVector3 &r, double *alpha_density, double *alpha_density_grad, double *alpha_density_hessian, double *beta_density, double *beta_density_grad, double *beta_density_hessian)
This is a alternate to the Volume interface that avoids some of the overhead of that interface. virtual void init (bool initialize_density_matrices=true)
This is called to finish initialization of the object. virtual void set_densities (const RefSymmSCMatrix &aden, const RefSymmSCMatrix &bden)
This will fill in the internel copies of the density matrices with new values. void set_linear_scaling (bool b)
Turn linear scaling algorithm on/off. void set_accuracy (double a)
Sets the accuracy. void set_use_dmat_bound (bool b)
Turn use of density matrix bounds on/off.

DFT Support Members.
These return some of the internal data, some of which is only value after a density has been computed.

This data is needed by the density functional theory code.

double * alpha_density_matrix ()
Return the alpha density matrix. double * beta_density_matrix ()
Return the beta density matrix. int ncontrib ()
int * contrib ()
int ncontrib_bf ()
int * contrib_bf ()
double * bs_values ()
double * bsg_values ()
double * bsh_values ()
void set_need_basis_gradient (bool b)
To ensure that that the basis functions gradients are computed, use this. void set_need_basis_hessian (bool b)

Public Member Functions inherited from sc::Volume
Volume (const Ref< KeyVal > &)
void set_gradient (const SCVector3 &g)
void set_gradient (RefSCVector &g)
void get_gradient (SCVector3 &g)
void set_x (const SCVector3 &x)
void set_x (const RefSCVector &x)
Set and retrieve the coordinate values. void get_x (SCVector3 &x)
virtual void interpolate (const SCVector3 &p1, const SCVector3 &p2, double value, SCVector3 &result)
virtual void solve (const SCVector3 &p, const SCVector3 &grad, double value, SCVector3 &result)

Public Member Functions inherited from sc::Function
virtual RefSCVector gradient ()
int gradient_needed () const
int do_gradient (int)
virtual void set_desired_gradient_accuracy (double)
virtual double actual_gradient_accuracy () const
virtual double desired_gradient_accuracy () const
AccResultRefSCVector & gradient_result ()


virtual RefSymmSCMatrix hessian ()
int hessian_needed () const
int do_hessian (int)
virtual void set_desired_hessian_accuracy (double)
virtual double actual_hessian_accuracy () const
virtual double desired_hessian_accuracy () const
AccResultRefSymmSCMatrix & hessian_result ()
virtual void guess_hessian (RefSymmSCMatrix &)
Compute a quick, approximate hessian. virtual RefSymmSCMatrix inverse_hessian (RefSymmSCMatrix &)
virtual int value_implemented () const
Information about the availability of values, gradients, and hessians. virtual int gradient_implemented () const
virtual int hessian_implemented () const
RefSCVector get_x () const
const RefSCVector & get_x_no_copy () const
virtual Ref< NonlinearTransform > change_coordinates ()
An optimizer can call change coordinates periodically to give the function an opportunity to change its coordinate system. virtual void print (std::ostream &=ExEnv::out0()) const
Print information about the object.

Function (StateIn &)


Function (const Function &)


Function (const Ref< KeyVal > &, double funcacc=DBL_EPSILON, double gradacc=DBL_EPSILON, double hessacc=DBL_EPSILON)
The keyval constructor reads the following keywords:

Function & operator= (const Function &)


Ref< SCMatrixKit > matrixkit () const
Return the SCMatrixKit used to construct vectors and matrices.

RefSCDimension dimension () const
Return the SCDimension of the problem.

virtual 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.

virtual double value ()
Return the value of the function.

int value_needed () const
Returns nonzero if the current value is not up-to-date.

int do_value (int)
If passed a nonzero number, compute the value the next time compute() is called.

AccResultdouble & value_result ()


virtual void set_desired_value_accuracy (double)
Set the accuracy to which the value is to be computed.

virtual double actual_value_accuracy () const
Return the accuracy with which the value has been computed.

virtual double desired_value_accuracy () const
Return the accuracy with which the value is to be computed.

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.

Public Member Functions inherited from sc::Compute
virtual void obsolete ()
Marks all results as being out of date.

Protected Member Functions

virtual void init_common_data (bool initialize_density_matrices)
virtual void init_scratch_data ()
void compute_basis_values (const SCVector3 &r)
void compute_spin_density (const double *dmat, double *rho, double *grad, double *hess)
virtual void compute ()
Recompute at least the results that have compute true and are not already computed.

Protected Member Functions inherited from sc::Volume
double & interpolation_accuracy ()
virtual void failure (const char *)

Protected Member Functions inherited from sc::Function
virtual void set_value (double)
virtual void set_hessian (RefSymmSCMatrix &)
virtual void set_matrixkit (const Ref< SCMatrixKit > &)
Set the SCMatrixKit that should be used to construct the requisite vectors and matrices. virtual void set_dimension (const RefSCDimension &)


virtual void set_actual_value_accuracy (double)


virtual void set_actual_gradient_accuracy (double)


virtual void set_actual_hessian_accuracy (double)


RefSCVector & get_x_reference ()
Get read/write access to the coordinates for modification.

void do_change_coordinates (const Ref< NonlinearTransform > &)
Change the coordinate system and apply the given transform to intermediates matrices and vectors.

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

Ref< Wavefunction > wfn_
Ref< GaussianBasisSet > basis_
double * alpha_dmat_
double * beta_dmat_
double * dmat_bound_
ShellExtent * extent_
GaussianBasisSet::ValueData * valdat_
int ncontrib_
int * contrib_
int ncontrib_bf_
int * contrib_bf_
double * bs_values_
double * bsg_values_
double * bsh_values_
int nshell_
int nbasis_
int spin_polarized_
int linear_scaling_
int use_dmat_bound_
bool need_hessian_
bool need_gradient_
bool need_basis_hessian_
bool need_basis_gradient_
bool using_shared_data_
double accuracy_

Protected Attributes inherited from sc::Function
Ref< SCMatrixKit > matrixkit_
Used to construct new matrices. RefSCVector x_
The variables. RefSCDimension dim_
The dimension of x_. AccResultdouble value_
The value of the function at x_. AccResultRefSCVector gradient_
The gradient at x_. AccResultRefSymmSCMatrix hessian_
The hessian at x_.

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)

sc::BatchElectronDensity::BatchElectronDensity (const Ref< BatchElectronDensity > & d, bool reference_parent_data = false)

This will construct copies of this. If reference_parent_data is true, then data that do not change, such as the density matrices and shell extent, are referenced rather than copied. In this case, the original object that allocated this items must be valid while copied objects are used to compute densities. Also d must have already been intialized and the resulting copy is already initialized (and cannot be reinitialized).

If reference_parent_data is false, then init must be called on this object before it is used.

virtual void sc::BatchElectronDensity::boundingbox (double valuemin, double valuemax, SCVector3 & p1, SCVector3 & p2) [virtual]

Returns the bounding box.

Implements sc::Volume.

virtual void sc::BatchElectronDensity::compute () [protected], [virtual]

Recompute at least the results that have compute true and are not already computed. This should only be called by Result's members.

Implements sc::Volume.

virtual void sc::BatchElectronDensity::init (bool initialize_density_matrices = true) [virtual]

This is called to finish initialization of the object. It must not be called with objects that created in a way that they share parent data, those objects are initialized when they are constructed. This member is usually called automatically, however, if it will be used to initial other objects that share parent data, then it must be initialized first and this return is the way to do that. If initialize_density_matrices is false, then the density matrices will be allocated, but not filled in. They must be later filled in with set_densities.

void sc::BatchElectronDensity::set_accuracy (double a) [inline]

Sets the accuracy.

virtual void sc::BatchElectronDensity::set_densities (const RefSymmSCMatrix & aden, const RefSymmSCMatrix & bden) [virtual]

This will fill in the internel copies of the density matrices with new values. aden is the alpha density matrix and bden is the beta density matrix. bden is ignored if the wavefunction is not spin polarized.

void sc::BatchElectronDensity::set_linear_scaling (bool b) [inline]

Turn linear scaling algorithm on/off. The effect of this will be delayed until the next time init() is called.