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MPQC
3.0.0-alpha
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This is the complete list of members for sc::BatchElectronDensity, including all inherited members.
| accuracy_ (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | protected |
| actual_gradient_accuracy() const (defined in sc::Function) | sc::Function | virtual |
| actual_hessian_accuracy() const (defined in sc::Function) | sc::Function | virtual |
| actual_value_accuracy() const | sc::Function | virtual |
| alpha_density_matrix() | sc::BatchElectronDensity | inline |
| alpha_dmat_ (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | protected |
| basis_ (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | protected |
| BatchElectronDensity(const Ref< KeyVal > &) (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | |
| BatchElectronDensity(const Ref< GaussianBasisSet > &basis, const Ref< Integral > &integral, double accuracy=DBL_EPSILON) (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | |
| BatchElectronDensity(const Ref< Wavefunction > &wfn, double accuracy=DBL_EPSILON) (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | |
| BatchElectronDensity(const Ref< BatchElectronDensity > &d, bool reference_parent_data=false) | sc::BatchElectronDensity | |
| beta_density_matrix() | sc::BatchElectronDensity | inline |
| beta_dmat_ (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | protected |
| boundingbox(double valuemin, double valuemax, SCVector3 &p1, SCVector3 &p2) | sc::BatchElectronDensity | virtual |
| bs_values() (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | inline |
| bs_values_ (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | protected |
| bsg_values() (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | inline |
| bsg_values_ (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | protected |
| bsh_values() (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | inline |
| bsh_values_ (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | protected |
| change_coordinates() | sc::Function | virtual |
| class_desc() const MPQC__NOEXCEPT | sc::DescribedClass | |
| class_name() const | sc::DescribedClass | |
| class_version() const | sc::DescribedClass | |
| clear() | sc::BatchElectronDensity | |
| Compute() (defined in sc::Compute) | sc::Compute | |
| compute() | sc::BatchElectronDensity | protectedvirtual |
| compute_basis_values(const SCVector3 &r) (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | protected |
| 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) | sc::BatchElectronDensity | |
| compute_spin_density(const double *RESTRICT dmat, double *RESTRICT rho, double *RESTRICT grad, double *RESTRICT hess) (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | protected |
| contrib() (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | inline |
| contrib_ (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | protected |
| contrib_bf() (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | inline |
| contrib_bf_ (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | protected |
| dereference() | sc::RefCount | inline |
| DescribedClass() (defined in sc::DescribedClass) | sc::DescribedClass | |
| DescribedClass(const DescribedClass &) (defined in sc::DescribedClass) | sc::DescribedClass | |
| desired_gradient_accuracy() const (defined in sc::Function) | sc::Function | virtual |
| desired_gradient_accuracy_set_to_default() const (defined in sc::Function) | sc::Function | virtual |
| desired_gradient_accuracy_set_to_default_ (defined in sc::Function) | sc::Function | protected |
| desired_hessian_accuracy() const (defined in sc::Function) | sc::Function | virtual |
| desired_hessian_accuracy_set_to_default() const (defined in sc::Function) | sc::Function | virtual |
| desired_hessian_accuracy_set_to_default_ (defined in sc::Function) | sc::Function | protected |
| desired_value_accuracy() const | sc::Function | virtual |
| desired_value_accuracy_set_to_default() const (defined in sc::Function) | sc::Function | virtual |
| desired_value_accuracy_set_to_default_ (defined in sc::Function) | sc::Function | protected |
| dim_ | sc::Function | protected |
| dimension() const | sc::Function | |
| dir_restore_state(StateIn &si, const char *objectname, const char *keyword=0) (defined in sc::SavableState) | sc::SavableState | static |
| dmat_bound_ (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | protected |
| do_change_coordinates(const Ref< NonlinearTransform > &) | sc::Function | protected |
| do_gradient(int) (defined in sc::Function) | sc::Function | |
| do_hessian(int) (defined in sc::Function) | sc::Function | |
| do_value(int) | sc::Function | |
| extent_ (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | protected |
| failure(const char *) (defined in sc::Volume) | sc::Volume | protectedvirtual |
| Function() (defined in sc::Function) | sc::Function | |
| Function(StateIn &) (defined in sc::Function) | sc::Function | |
| Function(const Function &) (defined in sc::Function) | sc::Function | |
| Function(const Ref< KeyVal > &, double funcacc=DBL_EPSILON, double gradacc=DBL_EPSILON, double hessacc=DBL_EPSILON) | sc::Function | |
| get_gradient(SCVector3 &g) (defined in sc::Volume) | sc::Volume | |
| get_x(SCVector3 &x) (defined in sc::Volume) | sc::Volume | |
| get_x() const (defined in sc::Function) | sc::Function | inline |
| get_x_no_copy() const (defined in sc::Function) | sc::Function | inline |
| get_x_reference() | sc::Function | inlineprotected |
| gradient() (defined in sc::Function) | sc::Function | virtual |
| gradient_ | sc::Function | protected |
| gradient_implemented() const | sc::Function | virtual |
| gradient_needed() const (defined in sc::Function) | sc::Function | |
| gradient_result() (defined in sc::Function) | sc::Function | inline |
| guess_hessian(RefSymmSCMatrix &) | sc::Function | virtual |
| hessian() (defined in sc::Function) | sc::Function | virtual |
| hessian_ | sc::Function | protected |
| hessian_implemented() const | sc::Function | virtual |
| hessian_needed() const (defined in sc::Function) | sc::Function | |
| hessian_result() (defined in sc::Function) | sc::Function | inline |
| identifier() const | sc::RefCount | inline |
| init() | sc::BatchElectronDensity | virtual |
| init_common_data() (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | protectedvirtual |
| init_scratch_data() (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | protectedvirtual |
| initialized_ (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | protected |
| integral_ (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | protected |
| interpolate(const SCVector3 &p1, const SCVector3 &p2, double value, SCVector3 &result) (defined in sc::Volume) | sc::Volume | virtual |
| interpolation_accuracy() (defined in sc::Volume) | sc::Volume | protected |
| inverse_hessian(RefSymmSCMatrix &) (defined in sc::Function) | sc::Function | virtual |
| key_restore_state(StateIn &si, const char *keyword) | sc::SavableState | static |
| linear_scaling_ (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | protected |
| lock_ptr() const | sc::RefCount | |
| managed() const (defined in sc::RefCount) | sc::RefCount | inline |
| matrixkit() const | sc::Function | |
| matrixkit_ | sc::Function | protected |
| nbasis_ (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | protected |
| ncontrib() (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | inline |
| ncontrib_ (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | protected |
| ncontrib_bf() (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | inline |
| ncontrib_bf_ (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | protected |
| need_basis_gradient_ (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | protected |
| need_basis_hessian_ (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | protected |
| need_gradient_ (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | protected |
| need_hessian_ (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | protected |
| nreference() const | sc::RefCount | inline |
| nshell_ (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | protected |
| obsolete() | sc::Compute | virtual |
| operator=(const Function &) (defined in sc::Function) | sc::Function | |
| operator=(const SavableState &) (defined in sc::SavableState) | sc::SavableState | |
| operator=(const DescribedClass &) (defined in sc::DescribedClass) | sc::DescribedClass | |
| operator=(const RefCount &) (defined in sc::RefCount) | sc::RefCount | inlineprotected |
| print(std::ostream &=ExEnv::out0()) const | sc::Function | virtual |
| print_desired_accuracy(std::ostream &=ExEnv::out0()) const | sc::Function | |
| ref() | sc::DescribedClass | inline |
| RefCount() (defined in sc::RefCount) | sc::RefCount | inlineprotected |
| RefCount(const RefCount &) (defined in sc::RefCount) | sc::RefCount | inlineprotected |
| reference() | sc::RefCount | inline |
| restore_state(StateIn &si) | sc::SavableState | static |
| SavableState() (defined in sc::SavableState) | sc::SavableState | protected |
| SavableState(const SavableState &) (defined in sc::SavableState) | sc::SavableState | protected |
| SavableState(StateIn &) | sc::SavableState | protected |
| save_data_state(StateOut &) | sc::Function | virtual |
| save_object_state(StateOut &) | sc::SavableState | |
| save_state(StateOut &) | sc::SavableState | |
| save_state(SavableState *s, StateOut &) (defined in sc::SavableState) | sc::SavableState | static |
| save_vbase_state(StateOut &) | sc::SavableState | virtual |
| set_accuracy(double a) | sc::BatchElectronDensity | inline |
| set_actual_gradient_accuracy(double) (defined in sc::Function) | sc::Function | protectedvirtual |
| set_actual_hessian_accuracy(double) (defined in sc::Function) | sc::Function | protectedvirtual |
| set_actual_value_accuracy(double) (defined in sc::Function) | sc::Function | protectedvirtual |
| set_densities(const RefSymmSCMatrix &aden, const RefSymmSCMatrix &bden=0) | sc::BatchElectronDensity | virtual |
| set_densities(const Ref< Wavefunction > &wfn) | sc::BatchElectronDensity | virtual |
| set_desired_gradient_accuracy(double) (defined in sc::Function) | sc::Function | virtual |
| set_desired_hessian_accuracy(double) (defined in sc::Function) | sc::Function | virtual |
| set_desired_value_accuracy(double) | sc::Function | virtual |
| set_dimension(const RefSCDimension &) (defined in sc::Function) | sc::Function | protectedvirtual |
| set_gradient(const SCVector3 &g) (defined in sc::Volume) | sc::Volume | |
| set_gradient(RefSCVector &g) (defined in sc::Volume) | sc::Volume | virtual |
| set_hessian(RefSymmSCMatrix &) (defined in sc::Function) | sc::Function | protectedvirtual |
| set_linear_scaling(bool b) | sc::BatchElectronDensity | inline |
| set_matrixkit(const Ref< SCMatrixKit > &) | sc::Function | protectedvirtual |
| set_need_basis_gradient(bool b) | sc::BatchElectronDensity | inline |
| set_need_basis_hessian(bool b) (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | inline |
| set_use_dmat_bound(bool b) | sc::BatchElectronDensity | inline |
| set_value(double) (defined in sc::Function) | sc::Function | protectedvirtual |
| set_x(const SCVector3 &x) (defined in sc::Volume) | sc::Volume | |
| set_x(const RefSCVector &x) | sc::Volume | virtual |
| solve(const SCVector3 &p, const SCVector3 &grad, double value, SCVector3 &result) (defined in sc::Volume) | sc::Volume | virtual |
| spin_polarized() const | sc::BatchElectronDensity | inline |
| spin_polarized_ (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | protected |
| throw_if_tolerance_exceeded() const | sc::Function | virtual |
| throw_if_tolerance_exceeded_ (defined in sc::Function) | sc::Function | protected |
| unlock_ptr() const | sc::RefCount | |
| unmanage() | sc::RefCount | inline |
| use_dmat_bound_ (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | protected |
| use_locks(bool inVal) | sc::RefCount | |
| using_shared_data_ (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | protected |
| valdat_ (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | protected |
| value() | sc::Function | virtual |
| value_ | sc::Function | protected |
| value_implemented() const | sc::Function | virtual |
| value_needed() const | sc::Function | |
| value_result() (defined in sc::Function) | sc::Function | inline |
| Volume() (defined in sc::Volume) | sc::Volume | |
| Volume(const Ref< KeyVal > &) (defined in sc::Volume) | sc::Volume | |
| wfn_ (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | protected |
| X enum value (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | |
| x_ | sc::Function | protected |
| XX enum value (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | |
| Y enum value (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | |
| YX enum value (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | |
| YY enum value (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | |
| Z enum value (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | |
| ZX enum value (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | |
| ZY enum value (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | |
| ZZ enum value (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | |
| ~BatchElectronDensity() (defined in sc::BatchElectronDensity) | sc::BatchElectronDensity | |
| ~Compute() (defined in sc::Compute) | sc::Compute | virtual |
| ~DescribedClass() (defined in sc::DescribedClass) | sc::DescribedClass | virtual |
| ~Function() (defined in sc::Function) | sc::Function | virtual |
| ~RefCount() (defined in sc::RefCount) | sc::RefCount | virtual |
| ~SavableState() (defined in sc::SavableState) | sc::SavableState | virtual |
| ~Volume() (defined in sc::Volume) | sc::Volume |