# sc_BatchElectronDensity - Man Page

This a more highly optimized than ElectronDensity since everything is precomputed.

## Synopsis

`#include <density.h>`

Inherits **sc::Volume**.

### 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 **boundingbox** (double valuemin, double valuemax, **SCVector3** &p1, **SCVector3** &p2)=0

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** ()**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:

virtual **~Function** ()**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.

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.

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.

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.

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 **compute** ()=0

Recompute at least the results that have compute true and are not already computed.

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** &)

virtual void **compute** ()=0

Recompute at least the results that have compute true and are not already computed.

### 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)

## Detailed Description

This a more highly optimized than **ElectronDensity** since everything is precomputed.

However, it cannot be used if the density and/or geometry might change between computations of the density or bounding box, unless the obsolete member is called.

## Constructor & Destructor Documentation

### 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.

## Member Function Documentation

### 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.

## Author

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