NAME
sc::BatchElectronDensity -
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)
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 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_
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 hessian arrays.
anonymous enum
This gives the elements of gradient 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 () [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.
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.
Author
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