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< 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() const | 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 | [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() const | sc::Function | [virtual] |
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 | [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() const | sc::RefCount | |
managed() const (defined in sc::RefCount) | sc::RefCount | [inline] |
managed() const | 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 | [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() 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] |
~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 | |