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# sc::PsiWavefunction Member List

This is the complete list of members for sc::PsiWavefunction, including all inherited members.

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_ao_density() | sc::Wavefunction | `[virtual]`
alpha_density() | sc::Wavefunction | `[virtual]`
ao_density() | sc::Wavefunction | `[virtual]`
ao_dimension() | sc::Wavefunction |
basis() const | sc::Wavefunction |
basis_matrixkit() | sc::Wavefunction |
beta_ao_density() | sc::Wavefunction | `[virtual]`
beta_density() | sc::Wavefunction | `[virtual]`
Canonical enum value (defined in sc::Wavefunction) | sc::Wavefunction |
change_coordinates() | sc::MolecularEnergy | `[virtual]`
charge() | sc::Wavefunction |
charge_ (defined in sc::PsiWavefunction) | sc::PsiWavefunction | `[protected]`
class_desc() const | sc::DescribedClass |
class_name() const | sc::DescribedClass |
class_version() const | sc::DescribedClass |
compute() | sc::PsiWavefunction | `[virtual]`
Compute() (defined in sc::Compute) | sc::Compute |
copy_orthog_info(const Ref< Wavefunction > &) (defined in sc::Wavefunction) | sc::Wavefunction | `[protected]`
core_hamiltonian() | sc::Wavefunction | `[virtual]`
debug_ (defined in sc::Wavefunction) | sc::Wavefunction | `[protected]`
density() | sc::PsiWavefunction | `[virtual]`
density(const SCVector3 &) (defined in sc::Wavefunction) | sc::Wavefunction |
density_gradient(const SCVector3 &, double *) (defined in sc::Wavefunction) | sc::Wavefunction |
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]`
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 |
docc_ (defined in sc::PsiWavefunction) | sc::PsiWavefunction | `[protected]`
energy() | sc::MolecularEnergy | `[virtual]`
failure(const char *) (defined in sc::MolecularEnergy) | sc::MolecularEnergy | `[protected]`
frozen_docc_ (defined in sc::PsiWavefunction) | sc::PsiWavefunction | `[protected]`
frozen_uocc_ (defined in sc::PsiWavefunction) | sc::PsiWavefunction | `[protected]`
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_cartesian_gradient() | sc::MolecularEnergy |
get_cartesian_hessian() | sc::MolecularEnergy |
get_cartesian_x() | sc::MolecularEnergy |
get_psi_exenv() const | sc::PsiWavefunction | `[inline]`
get_psi_input() const | sc::PsiWavefunction | `[inline]`
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]`
GramSchmidt enum value (defined in sc::Wavefunction) | sc::Wavefunction |
guess_hessian(RefSymmSCMatrix &) | sc::MolecularEnergy | `[virtual]`
hessian() | sc::MolecularEnergy | `[virtual]`
hessian_ | sc::Function | `[protected]`
hessian_implemented() const (defined in sc::MolecularEnergy) | sc::MolecularEnergy | `[virtual]`
hessian_needed() const (defined in sc::Function) | sc::Function |
hessian_result() (defined in sc::Function) | sc::Function | `[inline]`
identifier() | sc::Identity | `[inline]`
initial_pg_ (defined in sc::MolecularEnergy) | sc::MolecularEnergy | `[protected]`
integral() | sc::Wavefunction |
inverse_hessian(RefSymmSCMatrix &) (defined in sc::MolecularEnergy) | sc::MolecularEnergy | `[virtual]`
key_restore_state(StateIn &si, const char *keyword) | sc::SavableState | `[static]`
lindep_tol() const | sc::Wavefunction | `[inline]`
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]`
max_orthog_res() const (defined in sc::Wavefunction) | sc::Wavefunction | `[inline, protected]`
memory_ (defined in sc::PsiWavefunction) | sc::PsiWavefunction | `[protected]`
min_orthog_res() const (defined in sc::Wavefunction) | sc::Wavefunction | `[inline, protected]`
moldim() const (defined in sc::MolecularEnergy) | sc::MolecularEnergy | `[virtual]`
molecularcoor() (defined in sc::MolecularEnergy) | sc::MolecularEnergy | `[inline]`
MolecularEnergy(const MolecularEnergy &) (defined in sc::MolecularEnergy) | sc::MolecularEnergy |
MolecularEnergy(const Ref< KeyVal > &) | sc::MolecularEnergy |
MolecularEnergy(StateIn &) (defined in sc::MolecularEnergy) | sc::MolecularEnergy |
molecule() const (defined in sc::MolecularEnergy) | sc::MolecularEnergy | `[virtual]`
molecule_to_x() (defined in sc::MolecularEnergy) | sc::MolecularEnergy | `[protected]`
multp_ (defined in sc::PsiWavefunction) | sc::PsiWavefunction | `[protected]`
nao(double *atom_charges=0) | sc::Wavefunction | `[virtual]`
natural_density() | sc::Wavefunction | `[virtual]`
natural_orbital(const SCVector3 &r, int iorb) (defined in sc::Wavefunction) | sc::Wavefunction |
natural_orbital_density(const SCVector3 &r, int orb, double *orbval=0) (defined in sc::Wavefunction) | sc::Wavefunction |
natural_orbitals() | sc::Wavefunction | `[virtual]`
nelectron() | sc::PsiWavefunction | `[virtual]`
nirrep_ (defined in sc::PsiWavefunction) | sc::PsiWavefunction | `[protected]`
nreference() const | sc::RefCount | `[inline]`
obsolete() | sc::Wavefunction | `[virtual]`
operator=(const MolecularEnergy &) (defined in sc::MolecularEnergy) | sc::MolecularEnergy |
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]`
orbital(const SCVector3 &r, int iorb, const RefSCMatrix &orbs) (defined in sc::Wavefunction) | sc::Wavefunction |
orbital_density(const SCVector3 &r, int iorb, const RefSCMatrix &orbs, double *orbval=0) (defined in sc::Wavefunction) | sc::Wavefunction |
orthog_method() const | sc::Wavefunction | `[inline]`
OrthogMethod enum name | sc::Wavefunction |
oso_dimension() | sc::Wavefunction |
overlap() | sc::Wavefunction | `[virtual]`
print(std::ostream &o=ExEnv::out0()) const | sc::PsiWavefunction | `[virtual]`
print_molecule_when_changed_ (defined in sc::MolecularEnergy) | sc::MolecularEnergy | `[protected]`
print_natom_3(const RefSCVector &, const char *t=0, std::ostream &o=ExEnv::out0()) const | sc::MolecularEnergy |
print_natom_3(double **, const char *t=0, std::ostream &o=ExEnv::out0()) const (defined in sc::MolecularEnergy) | sc::MolecularEnergy |
print_natom_3(double *, const char *t=0, std::ostream &o=ExEnv::out0()) const (defined in sc::MolecularEnergy) | sc::MolecularEnergy |
PsiWavefunction(const Ref< KeyVal > &) | sc::PsiWavefunction |
PsiWavefunction(StateIn &) (defined in sc::PsiWavefunction) | sc::PsiWavefunction |
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::PsiWavefunction | `[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_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_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_energy(double) | sc::MolecularEnergy | `[protected, virtual]`
set_gradient(RefSCVector &) | sc::MolecularEnergy | `[protected, virtual]`
set_hessian(RefSymmSCMatrix &) (defined in sc::MolecularEnergy) | sc::MolecularEnergy | `[protected, virtual]`
set_matrixkit(const Ref< SCMatrixKit > &) | sc::Function | `[protected, virtual]`
set_value(double) (defined in sc::Function) | sc::Function | `[protected, virtual]`
set_x(const RefSCVector &) | sc::MolecularEnergy | `[virtual]`
so_dimension() | sc::Wavefunction |
so_to_orthog_so() | sc::Wavefunction |
so_to_orthog_so_inverse() | sc::Wavefunction |
socc_ (defined in sc::PsiWavefunction) | sc::PsiWavefunction | `[protected]`
spin_polarized()=0 | sc::Wavefunction | `[pure virtual]`
Symmetric enum value (defined in sc::Wavefunction) | sc::Wavefunction |
symmetry_changed() | sc::Wavefunction | `[virtual]`
unlock_ptr() const | sc::RefCount |
unmanage() | sc::RefCount | `[inline]`
use_locks(bool inVal) | sc::RefCount |
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]`
Wavefunction(StateIn &) (defined in sc::Wavefunction) | sc::Wavefunction |
Wavefunction(const Ref< KeyVal > &) | sc::Wavefunction |
write_basic_input(int conv) | sc::PsiWavefunction | `[virtual]`
write_input(int conv)=0 | sc::PsiWavefunction | `[protected, pure virtual]`
x_ | sc::Function | `[protected]`
x_to_molecule() (defined in sc::MolecularEnergy) | sc::MolecularEnergy | `[protected]`
~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]`
~MolecularEnergy() (defined in sc::MolecularEnergy) | sc::MolecularEnergy |
~PsiWavefunction() (defined in sc::PsiWavefunction) | sc::PsiWavefunction |
~RefCount() (defined in sc::RefCount) | sc::RefCount | `[virtual]`
~SavableState() (defined in sc::SavableState) | sc::SavableState | `[virtual]`
~Wavefunction() (defined in sc::Wavefunction) | sc::Wavefunction | `[virtual]`