This a more highly optimized than ElectronDensity since everything is precomputed. More...
#include <density.h>
Inheritance diagram for sc::BatchElectronDensity:
Collaboration diagram for sc::BatchElectronDensity:
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. More... | |
| 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. 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. | |
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. More... | |
| 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: More... | |
| 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. 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. | |
| 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_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. More... | |
| 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. More... | |
| 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
◆ BatchElectronDensity()
| 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
◆ 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.
◆ init()
|
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.
◆ set_accuracy()
|
inline |
Sets the accuracy.
◆ set_densities()
|
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.
◆ set_linear_scaling()
|
inline |
Turn linear scaling algorithm on/off.
The effect of this will be delayed until the next time init() is called.
The documentation for this class was generated from the following file: