MPQC
2.3.1
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This is the complete list of members for sc::PsiCLHF, 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 | inlineprotected |
gradient() (defined in sc::Function) | sc::Function | virtual |
gradient_ | sc::Function | protected |
gradient_implemented() const (defined in sc::PsiCLHF) | sc::PsiCLHF | inlinevirtual |
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 | inlineprotected |
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 | |
PsiCLHF(const Ref< KeyVal > &) (defined in sc::PsiCLHF) | sc::PsiCLHF | |
PsiCLHF(StateIn &) (defined in sc::PsiCLHF) | sc::PsiCLHF | |
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 | inlineprotected |
RefCount(const RefCount &) (defined in sc::RefCount) | sc::RefCount | inlineprotected |
reference() | sc::RefCount | inline |
RefType enum name (defined in sc::PsiSCF) | sc::PsiSCF | |
reftype() const | sc::PsiCLHF | inlinevirtual |
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 | 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_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 | protectedvirtual |
set_energy(double) | sc::MolecularEnergy | protectedvirtual |
set_gradient(RefSCVector &) | sc::MolecularEnergy | protectedvirtual |
set_hessian(RefSymmSCMatrix &) (defined in sc::MolecularEnergy) | sc::MolecularEnergy | protectedvirtual |
set_lindep_tol(double) | sc::Wavefunction | |
set_matrixkit(const Ref< SCMatrixKit > &) | sc::Function | protectedvirtual |
set_orthog_method(const OverlapOrthog::OrthogMethod &) | sc::Wavefunction | |
set_value(double) (defined in sc::Function) | sc::Function | protectedvirtual |
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() | sc::PsiCLHF | inlinevirtual |
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::PsiCLHF | virtual |
write_input(int conv) | sc::PsiCLHF | protectedvirtual |
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 | |
~PsiCLHF() (defined in sc::PsiCLHF) | sc::PsiCLHF | |
~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 |