sc::BatchElectronDensity - This a more highly optimized than ElectronDensity since everything is

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Version 2.3.1                                    Sun Oct 4 2020                      sc::BatchElectronDensity(3)

sc::BatchElectronDensity::BatchElectronDensity(constRef<BatchElectronDensity>&d,boolreference_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.

       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.

virtualvoidsc::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.

   virtualvoidsc::BatchElectronDensity::init(boolinitialize_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.

   voidsc::BatchElectronDensity::set_accuracy(doublea)[inline]
       Sets the accuracy.

   virtualvoidsc::BatchElectronDensity::set_densities(constRefSymmSCMatrix&aden,constRefSymmSCMatrix&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.

   voidsc::BatchElectronDensity::set_linear_scaling(boolb)[inline]
       Turn linear scaling algorithm on/off. The effect of this will be delayed until the next time init() is
       called.

       sc::BatchElectronDensity - This a more highly optimized than ElectronDensity since everything is
       precomputed.

       #include <density.h>

       Inherits sc::Volume.

   PublicTypes
       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.

   PublicMemberFunctionsBatchElectronDensity (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.

       DFTSupportMembers.
       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)

   ProtectedMemberFunctions
       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.

   ProtectedAttributesRef< 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_AdditionalInheritedMembers