sc::BatchElectronDensity Class Reference

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

`#include <density.h>`

Inheritance diagram for sc::BatchElectronDensity:
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Collaboration diagram for sc::BatchElectronDensity:
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## Public Types

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

## 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. More...
virtual void | boundingbox (double valuemin, double valuemax, SCVector3 &p1, SCVector3 &p2)
| Returns the bounding box. More...
void | clear ()
| This will cause all stratch storage to be released. More...
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. More...
virtual void | init (bool initialize_density_matrices=true)
| This is called to finish initialization of the object. More...
virtual void | set_densities (const RefSymmSCMatrix &aden, const RefSymmSCMatrix &bden)
| This will fill in the internel copies of the density matrices with new values. More...
void | set_linear_scaling (bool b)
| Turn linear scaling algorithm on/off. More...
void | set_accuracy (double a)
| Sets the accuracy. More...
void | set_use_dmat_bound (bool b)
| Turn use of density matrix bounds on/off. More...
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. More...
double * | beta_density_matrix ()
| Return the beta density matrix. More...
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. More...
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
| 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: More...
Function & | operator= (const Function &)
Ref< SCMatrixKit > | matrixkit () const
| Return the SCMatrixKit used to construct vectors and matrices. More...
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. More...
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. More...
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.
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. More...
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. More...
virtual void | print (std::ostream &=ExEnv::out0()) const
| Print information about the object.
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 ()
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...
Public Member Functions inherited from sc::Compute
virtual void | obsolete ()
| Marks all results as being out of date. More...

## 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. More...
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_matrixkit (const Ref< SCMatrixKit > &)
| Set the SCMatrixKit that should be used to construct the requisite vectors and matrices. More...
virtual void | set_dimension (const RefSCDimension &)
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. More...
virtual void | set_value (double)
virtual void | set_hessian (RefSymmSCMatrix &)
virtual void | set_actual_value_accuracy (double)
virtual void | set_actual_gradient_accuracy (double)
virtual void | set_actual_hessian_accuracy (double)
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. More...

## 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_

## 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

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.

## Member Enumeration Documentation

anonymous enum

This gives the elements of gradient arrays.

anonymous enum

This gives the elements of hessian arrays.

## 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

double* sc::BatchElectronDensity::alpha_density_matrix | ( |  | ) |

inline

Return the alpha density matrix.

double* sc::BatchElectronDensity::beta_density_matrix | ( |  | ) |

inline

Return the beta density matrix.

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

virtual

Returns the bounding box.

Implements sc::Volume.

void sc::BatchElectronDensity::clear | ( |  | ) |

This will cause all stratch storage to be released.

virtual void sc::BatchElectronDensity::compute | ( |  | ) |

protectedvirtual

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.

void sc::BatchElectronDensity::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 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.

void sc::BatchElectronDensity::set_need_basis_gradient | ( | bool | b | ) |

inline

To ensure that that the basis functions gradients are computed, use this.

void sc::BatchElectronDensity::set_use_dmat_bound | ( | bool | b | ) |

inline

Turn use of density matrix bounds on/off.

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

- density.h