sc::BatchElectronDensity Member List

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() constsc::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< Wavefunction > &, 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() constsc::DescribedClass
class_name() constsc::DescribedClass
class_version() constsc::DescribedClass
clear()sc::BatchElectronDensity
Compute() (defined in sc::Compute)sc::Compute
compute()sc::BatchElectronDensity [protected, virtual]
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 *dmat, double *rho, double *grad, double *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_hessian_accuracy() const (defined in sc::Function)sc::Function [virtual]
desired_value_accuracy() constsc::Function [virtual]
dim_sc::Function [protected]
dimension() constsc::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 [protected, virtual]
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 [inline, protected]
gradient() (defined in sc::Function)sc::Function [virtual]
gradient_sc::Function [protected]
gradient_implemented() const (defined in sc::Function)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 (defined in sc::Function)sc::Function [virtual]
hessian_needed() const (defined in sc::Function)sc::Function
hessian_result() (defined in sc::Function)sc::Function [inline]
identifier()sc::Identity [inline]
init(bool initialize_density_matrices=true)sc::BatchElectronDensity [virtual]
init_common_data(bool initialize_density_matrices) (defined in sc::BatchElectronDensity)sc::BatchElectronDensity [protected, virtual]
init_scratch_data() (defined in sc::BatchElectronDensity)sc::BatchElectronDensity [protected, virtual]
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() constsc::RefCount
managed() const (defined in sc::RefCount)sc::RefCount [inline]
managed() constsc::RefCount [inline]
matrixkit() constsc::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() constsc::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 [inline, protected]
print(std::ostream &=ExEnv::out0()) const sc::Function [virtual]
RefCount() (defined in sc::RefCount)sc::RefCount [inline, protected]
RefCount(const RefCount &) (defined in sc::RefCount)sc::RefCount [inline, protected]
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 [protected, virtual]
set_actual_hessian_accuracy(double) (defined in sc::Function)sc::Function [protected, virtual]
set_actual_value_accuracy(double) (defined in sc::Function)sc::Function [protected, virtual]
set_densities(const RefSymmSCMatrix &aden, const RefSymmSCMatrix &bden)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 [protected, virtual]
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 [protected, virtual]
set_linear_scaling(bool b)sc::BatchElectronDensity [inline]
set_matrixkit(const Ref< SCMatrixKit > &)sc::Function [protected, virtual]
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 [protected, virtual]
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_ (defined in sc::BatchElectronDensity)sc::BatchElectronDensity [protected]
unlock_ptr() constsc::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() constsc::Function [virtual]
value_needed() constsc::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]
~Identity() (defined in sc::Identity)sc::Identity [virtual]
~RefCount() (defined in sc::RefCount)sc::RefCount [virtual]
~SavableState() (defined in sc::SavableState)sc::SavableState [virtual]
~Volume() (defined in sc::Volume)sc::Volume


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