51
54
SCVector3& p1, SCVector3& p2);
57
/** This a more highly optimized than ElectronDensity since
58
everything is precomputed. However, it cannot be used
59
if the density and/or geometry might change between
60
computations of the density or bounding box, unless the
61
obsolete member is called. */
62
class BatchElectronDensity: public Volume {
65
Ref<Wavefunction> wfn_;
67
Ref<GaussianBasisSet> basis_;
69
// shared between threads
76
GaussianBasisSet::ValueData *valdat_;
91
bool need_hessian_, need_gradient_;
92
bool need_basis_hessian_, need_basis_gradient_;
94
bool using_shared_data_;
97
virtual void init_common_data(bool initialize_density_matrices);
98
// this must be called after common data is initialized,
99
// either with init_common_data or by copying
100
virtual void init_scratch_data();
101
void compute_basis_values(const SCVector3&r);
102
void compute_spin_density(const double *dmat,
103
double *rho, double *grad, double *hess);
105
virtual void compute();
108
/** This gives the elements of gradient arrays. */
109
enum {X=0, Y=1, Z=2};
110
/** This gives the elements of hessian arrays. */
111
enum {XX=0, YX=1, YY=2, ZX=3, ZY=4, ZZ=5};
113
BatchElectronDensity(const Ref<KeyVal>&);
114
BatchElectronDensity(const Ref<Wavefunction>&, double accuracy=DBL_EPSILON);
115
/** This will construct copies of this. If reference_parent_data is
116
true, then data that do not change, such as the density matrices
117
and shell extent, are referenced rather than copied. In this case,
118
the original object that allocated this items must be valid while
119
copied objects are used to compute densities. Also d must have
120
already been intialized and the resulting copy is already initialized
121
(and cannot be reinitialized).
123
If reference_parent_data is false, then init must be called on this
124
object before it is used. */
125
BatchElectronDensity(const Ref<BatchElectronDensity>& d,
126
bool reference_parent_data=false);
127
~BatchElectronDensity();
128
/** Returns the bounding box. */
129
virtual void boundingbox(double valuemin,
131
SCVector3& p1, SCVector3& p2);
133
/** This will cause all stratch storage to be released. */
136
/** This is a alternate to the Volume interface that avoids some of the
137
overhead of that interface. */
138
void compute_density(const SCVector3 &r,
139
double *alpha_density,
140
double *alpha_density_grad,
141
double *alpha_density_hessian,
142
double *beta_density,
143
double *beta_density_grad,
144
double *beta_density_hessian);
146
/** This is called to finish initialization of the object. It must not
147
be called with objects that created in a way that they share parent
148
data, those objects are initialized when they are constructed. This
149
member is usually called automatically, however, if it will be used
150
to initial other objects that share parent data, then it must be
151
initialized first and this return is the way to do that. If
152
initialize_density_matrices is false, then the density matrices
153
will be allocated, but not filled in. They must be later filled in
154
with set_densities. */
155
virtual void init(bool initialize_density_matrices = true);
157
/** This will fill in the internel copies of the density matrices with
158
new values. aden is the alpha density matrix and bden is the beta
159
density matrix. bden is ignored if the wavefunction is not spin
161
virtual void set_densities(const RefSymmSCMatrix &aden,
162
const RefSymmSCMatrix &bden);
164
/** Turn linear scaling algorithm on/off. The effect of this will be
165
delayed until the next time init() is called. */
166
void set_linear_scaling(bool b) { linear_scaling_ = b; }
168
/** Sets the accuracy. */
169
void set_accuracy(double a) { accuracy_ = a; }
171
/** Turn use of density matrix bounds on/off. */
172
void set_use_dmat_bound(bool b) { use_dmat_bound_ = b; }
174
/** @name DFT Support Members.
175
These return some of the internal data, some of which is
176
only value after a density has been computed. This data
177
is needed by the density functional theory code. */
179
/** Return the alpha density matrix. */
180
double *alpha_density_matrix() { return alpha_dmat_; }
181
/** Return the beta density matrix. */
182
double *beta_density_matrix()
183
{ return (spin_polarized_?beta_dmat_:alpha_dmat_); }
184
int ncontrib() { return ncontrib_; }
185
int *contrib() { return contrib_; }
186
int ncontrib_bf() { return ncontrib_bf_; }
187
int *contrib_bf() { return contrib_bf_; }
188
double *bs_values() { return bs_values_; }
189
double *bsg_values() { return bsg_values_; }
190
double *bsh_values() { return bsh_values_; }
191
/** To ensure that that the basis functions gradients are computed,
193
void set_need_basis_gradient(bool b) { need_basis_gradient_ = b; }
194
void set_need_basis_hessian(bool b) { need_basis_hessian_ = b; }
54
198
class DensityColorizer: public MoleculeColorizer {
56
200
Ref<Wavefunction> wfn_;
added
removed
src/lib/chemistry/qc/wfn/density.h
