sc::PsiSCF Member List

This is the complete list of members for sc::PsiSCF, 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 |
atom_basis() const | sc::Wavefunction |
atom_basis_coef() const | sc::Wavefunction |
basis() const | sc::Wavefunction |
basis_matrixkit() | sc::Wavefunction |
beta_ao_density() | sc::Wavefunction | virtual
beta_density() | sc::Wavefunction | virtual
change_coordinates() | sc::MolecularEnergy | virtual
charge() | sc::Wavefunction |
charge_ (defined in sc::PsiWavefunction) | sc::PsiWavefunction | protected
checkpoint_file() const (defined in sc::MolecularEnergy) | sc::MolecularEnergy |
checkpoint_freq() const (defined in sc::MolecularEnergy) | sc::MolecularEnergy |
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
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
hsoshf enum value (defined in sc::PsiSCF) | sc::PsiSCF |
identifier() | sc::Identity | inline
if_to_checkpoint() const | sc::MolecularEnergy |
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 |
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() (defined in sc::Wavefunction) | sc::Wavefunction | protected
memory_ (defined in sc::PsiWavefunction) | sc::PsiWavefunction | protected
min_orthog_res() (defined in sc::Wavefunction) | sc::Wavefunction | 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 | sc::Wavefunction | 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
nuclear_repulsion_energy() | sc::Wavefunction | virtual
nuclear_repulsion_energy_gradient(double *g) | sc::Wavefunction |
nuclear_repulsion_energy_gradient(double **g) | sc::Wavefunction | virtual
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 |
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 |
PsiSCF(const Ref< KeyVal > &) (defined in sc::PsiSCF) | sc::PsiSCF |
PsiSCF(StateIn &) (defined in sc::PsiSCF) | sc::PsiSCF |
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
RefType enum name (defined in sc::PsiSCF) | sc::PsiSCF |
reftype() const =0 | sc::PsiSCF | pure virtual
restore_state(StateIn &si) | sc::SavableState | static
rhf enum value (defined in sc::PsiSCF) | sc::PsiSCF |
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::PsiSCF | 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_checkpoint() | sc::MolecularEnergy |
set_checkpoint_file(const char *) (defined in sc::MolecularEnergy) | sc::MolecularEnergy |
set_checkpoint_freq(int freq) (defined in sc::MolecularEnergy) | sc::MolecularEnergy |
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_lindep_tol(double) | sc::Wavefunction |
set_matrixkit(const Ref< SCMatrixKit > &) | sc::Function | protected virtual
set_orthog_method(const OverlapOrthog::OrthogMethod &) | sc::Wavefunction |
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
symmetry_changed() | sc::Wavefunction | virtual
uhf enum value (defined in sc::PsiSCF) | sc::PsiSCF |
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 |
~PsiSCF() (defined in sc::PsiSCF) | sc::PsiSCF |
~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