MPQC  3.0.0-alpha
sc::PsiRASSCF Member List

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

actual_gradient_accuracy() const (defined in sc::Function)sc::Functionvirtual
actual_hessian_accuracy() const (defined in sc::Function)sc::Functionvirtual
actual_value_accuracy() constsc::Functionvirtual
alpha_ao_density()sc::Wavefunctionvirtual
alpha_density()sc::Wavefunctionvirtual
analytic_gradient_implemented() constsc::MolecularEnergyprotectedvirtual
analytic_hessian_implemented() constsc::MolecularEnergyprotectedvirtual
ao_density()sc::Wavefunctionvirtual
ao_dimension()sc::Wavefunction
atom_basis() constsc::Wavefunction
atom_basis_coef() constsc::Wavefunction
basis() constsc::Wavefunction
basis_matrixkit()sc::Wavefunction
beta_ao_density()sc::Wavefunctionvirtual
beta_density()sc::Wavefunctionvirtual
cartesian_ordering()sc::PsiWavefunctionstatic
change_coordinates()sc::MolecularEnergyvirtual
checkpoint_file() const (defined in sc::MolecularEnergy)sc::MolecularEnergy
checkpoint_freq() const (defined in sc::MolecularEnergy)sc::MolecularEnergy
class_desc() const MPQC__NOEXCEPTsc::DescribedClass
class_name() constsc::DescribedClass
class_version() constsc::DescribedClass
Compute() (defined in sc::Compute)sc::Compute
compute()sc::PsiRASSCFvirtual
compute_1rdm_ (defined in sc::PsiWavefunction)sc::PsiWavefunctionprotected
convergence_ (defined in sc::PsiRASCI)sc::PsiRASCIprotected
copy_orthog_info(const Ref< Wavefunction > &) (defined in sc::Wavefunction)sc::Wavefunctionprotected
core_hamiltonian()sc::Wavefunctionvirtual
core_hamiltonian_for_basis(const Ref< GaussianBasisSet > &bas, const Ref< GaussianBasisSet > &pbas=0)sc::Wavefunctionvirtual
core_hamiltonian_nr(const Ref< GaussianBasisSet > &bas) (defined in sc::Wavefunction)sc::Wavefunction
debug() constsc::PsiWavefunctionprotected
debug_ (defined in sc::Wavefunction)sc::Wavefunctionprotected
density()sc::PsiCorrWavefunctionvirtual
density(const SCVector3 &) (defined in sc::Wavefunction)sc::Wavefunction
density_gradient(const SCVector3 &, double *) (defined in sc::Wavefunction)sc::Wavefunction
dereference()sc::RefCountinline
dertype_ (defined in sc::PsiWavefunction)sc::PsiWavefunctionprotected
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::Functionvirtual
desired_gradient_accuracy_set_to_default() const (defined in sc::Function)sc::Functionvirtual
desired_gradient_accuracy_set_to_default_ (defined in sc::Function)sc::Functionprotected
desired_hessian_accuracy() const (defined in sc::Function)sc::Functionvirtual
desired_hessian_accuracy_set_to_default() const (defined in sc::Function)sc::Functionvirtual
desired_hessian_accuracy_set_to_default_ (defined in sc::Function)sc::Functionprotected
desired_value_accuracy() constsc::Functionvirtual
desired_value_accuracy_set_to_default() const (defined in sc::Function)sc::Functionvirtual
desired_value_accuracy_set_to_default_ (defined in sc::Function)sc::Functionprotected
dim_sc::Functionprotected
dimension() constsc::Function
dir_restore_state(StateIn &si, const char *objectname, const char *keyword=0) (defined in sc::SavableState)sc::SavableStatestatic
dk() constsc::Wavefunctioninline
do_change_coordinates(const Ref< NonlinearTransform > &)sc::Functionprotected
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::PsiCorrWavefunction)sc::PsiCorrWavefunction
docc_act()sc::PsiCorrWavefunction
electric_field() constsc::MolecularEnergyinline
energy()sc::MolecularEnergyvirtual
energy_convergence_sc::PsiRASCIprotected
exenv() constsc::PsiWavefunctioninline
failure(const char *) (defined in sc::MolecularEnergy)sc::MolecularEnergyprotected
frozen_docc() constsc::PsiCorrWavefunction
frozen_docc_ (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunctionmutableprotected
frozen_uocc() constsc::PsiCorrWavefunction
frozen_uocc_ (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunctionmutableprotected
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
gbs_ (defined in sc::Wavefunction)sc::Wavefunctionprotected
get_cartesian_gradient()sc::MolecularEnergy
get_cartesian_hessian()sc::MolecularEnergy
get_cartesian_x()sc::MolecularEnergy
get_psi_input() constsc::PsiWavefunctioninline
get_x() const (defined in sc::Function)sc::Functioninline
get_x_no_copy() const (defined in sc::Function)sc::Functioninline
get_x_reference()sc::Functioninlineprotected
gradient()sc::MolecularEnergyvirtual
gradient_sc::Functionprotected
gradient_implemented() constsc::MolecularEnergyvirtual
gradient_needed() const (defined in sc::Function)sc::Function
gradient_result() (defined in sc::Function)sc::Functioninline
guess_hessian(RefSymmSCMatrix &)sc::MolecularEnergyvirtual
h0_blocksize_sc::PsiRASCIprotected
hessian()sc::MolecularEnergyvirtual
hessian_sc::Functionprotected
hessian_implemented() constsc::MolecularEnergyvirtual
hessian_needed() const (defined in sc::Function)sc::Function
hessian_result() (defined in sc::Function)sc::Functioninline
identifier() constsc::RefCountinline
if_to_checkpoint() constsc::MolecularEnergy
initial_pg_ (defined in sc::MolecularEnergy)sc::MolecularEnergyprotected
integral()sc::Wavefunction
inverse_hessian(RefSymmSCMatrix &) (defined in sc::MolecularEnergy)sc::MolecularEnergyvirtual
key_restore_state(StateIn &si, const char *keyword)sc::SavableStatestatic
lindep_tol() constsc::Wavefunction
lock_ptr() constsc::RefCount
magnetic_moment() constsc::PsiRASCIvirtual
managed() const (defined in sc::RefCount)sc::RefCountinline
map_density_to_sb()sc::PsiRASCIprotectedvirtual
matrixkit() constsc::Function
matrixkit_sc::Functionprotected
max_orthog_res() (defined in sc::Wavefunction)sc::Wavefunctionprotected
maxiter_ (defined in sc::PsiRASCI)sc::PsiRASCIprotected
memory_ (defined in sc::PsiWavefunction)sc::PsiWavefunctionprotected
memory_str_ (defined in sc::PsiWavefunction)sc::PsiWavefunctionprotected
min_orthog_res() (defined in sc::Wavefunction)sc::Wavefunctionprotected
mo_density(SpinCase1 spin)sc::PsiRASCIvirtual
mo_density_ (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunctionprotected
moldim() const (defined in sc::MolecularEnergy)sc::MolecularEnergyvirtual
molecularcoor() (defined in sc::MolecularEnergy)sc::MolecularEnergyinline
MolecularEnergy(const MolecularEnergy &) (defined in sc::MolecularEnergy)sc::MolecularEnergy
MolecularEnergy(const Ref< KeyVal > &)sc::MolecularEnergy
MolecularEnergy(StateIn &) (defined in sc::MolecularEnergy)sc::MolecularEnergy
molecule() constsc::Wavefunctionvirtual
molecule_to_x() (defined in sc::MolecularEnergy)sc::MolecularEnergyprotected
molgrad() const (defined in sc::MolecularEnergy)sc::MolecularEnergy
molhess() const (defined in sc::MolecularEnergy)sc::MolecularEnergy
momentum_basis() constsc::Wavefunction
moorder_sc::PsiRASCIprotected
multiplicity_sc::PsiRASCIprotected
nao(double *atom_charges=0)sc::Wavefunctionvirtual
natural_density()sc::Wavefunctionvirtual
natural_density_ (defined in sc::Wavefunction)sc::Wavefunctionprotected
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::Wavefunctionvirtual
natural_orbitals_ (defined in sc::Wavefunction)sc::Wavefunctionprotected
nelectron()sc::PsiCorrWavefunctionvirtual
nfzc() constsc::PsiCorrWavefunction
nfzc_ (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunctionprotected
nfzv() constsc::PsiCorrWavefunction
nfzv_ (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunctionprotected
nirrep() const (defined in sc::PsiWavefunction)sc::PsiWavefunctioninline
nirrep_ (defined in sc::PsiWavefunction)sc::PsiWavefunctionprotected
nreference() constsc::RefCountinline
nroots_sc::PsiRASCIprotected
nuclear_repulsion_energy()sc::PsiWavefunctionvirtual
nuclear_repulsion_energy_gradient(double *g)sc::Wavefunction
nuclear_repulsion_energy_gradient(double **g)sc::Wavefunctionvirtual
obsolete()sc::PsiCorrWavefunctionvirtual
occ(SpinCase1 spin)sc::PsiRASCI
occ_ (defined in sc::PsiRASCI)sc::PsiRASCIprotected
onepdm_occ(SpinCase1 spin)sc::PsiRASCI
onepdm_occ_ (defined in sc::PsiRASCI)sc::PsiRASCIprotected
opdm_print_ (defined in sc::PsiRASCI)sc::PsiRASCIprotected
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::RefCountinlineprotected
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
orbitals(const SCVector3 &r, const RefSCMatrix &orbs, RefSCVector &values) (defined in sc::Wavefunction)sc::Wavefunction
orbitals(const Ref< OrbitalSpace > &orbs, const std::vector< SCVector3 > &r, std::vector< double > &values) (defined in sc::Wavefunction)sc::Wavefunctionstatic
orbs_sb(SpinCase1 spin)sc::PsiRASCIvirtual
orbs_sb_sc::PsiRASCIprotected
orthog_method() constsc::Wavefunction
oso_dimension()sc::Wavefunction
overlap()sc::Wavefunctionvirtual
prerequisite_ (defined in sc::PsiWavefunction)sc::PsiWavefunctionprotected
print(std::ostream &) constsc::PsiRASSCFvirtual
print_desired_accuracy(std::ostream &=ExEnv::out0()) constsc::Function
print_molecule_when_changed_ (defined in sc::MolecularEnergy)sc::MolecularEnergyprotected
print_natom_3(const RefSCVector &, const char *t=0, std::ostream &o=ExEnv::out0()) constsc::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
print_onepdm_mat(FILE *output, const RefSymmSCMatrix &opdm, double TOL) (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunction
print_onepdm_vec(FILE *output, const RefSCVector &opdm, double TOL) (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunction
print_twopdm_arr(FILE *output, double *tpdm, double TOL) (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunction
print_twopdm_mat(FILE *output, const RefSymmSCMatrix &tpdm, double TOL) (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunction
PsiCorrWavefunction(const Ref< KeyVal > &)sc::PsiCorrWavefunction
PsiCorrWavefunction(StateIn &) (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunction
PsiRASCI(const Ref< KeyVal > &keyval)sc::PsiRASCI
PsiRASCI(StateIn &s) (defined in sc::PsiRASCI)sc::PsiRASCI
PsiRASSCF(const Ref< KeyVal > &kv)sc::PsiRASSCF
PsiRASSCF(StateIn &) (defined in sc::PsiRASSCF)sc::PsiRASSCF
PsiWavefunction(const Ref< KeyVal > &)sc::PsiWavefunction
PsiWavefunction(StateIn &) (defined in sc::PsiWavefunction)sc::PsiWavefunction
purge()sc::MolecularEnergyvirtual
ras1() constsc::PsiRASCIinline
ras1_ (defined in sc::PsiRASCI)sc::PsiRASCIprotected
ras1_max_ (defined in sc::PsiRASCI)sc::PsiRASCIprotected
ras2() constsc::PsiRASCIinline
ras2_ (defined in sc::PsiRASCI)sc::PsiRASCIprotected
ras3() constsc::PsiRASCIinline
ras3_ (defined in sc::PsiRASCI)sc::PsiRASCIprotected
ras3_max() constsc::PsiRASCIinline
ras3_max_ (defined in sc::PsiRASCI)sc::PsiRASCIprotected
read_occ(const Ref< KeyVal > &keyval, const char *name, size_t nirrep) (defined in sc::PsiWavefunction)sc::PsiWavefunctionprotected
ref()sc::DescribedClassinline
RefCount() (defined in sc::RefCount)sc::RefCountinlineprotected
RefCount(const RefCount &) (defined in sc::RefCount)sc::RefCountinlineprotected
reference() const (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunction
sc::PsiWavefunction::reference()sc::RefCountinline
reference_ (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunctionprotected
reference_energy()sc::PsiCorrWavefunctionvirtual
repl_otf_sc::PsiRASCIprotected
restore_state(StateIn &si)sc::SavableStatestatic
root_sc::PsiRASCIprotected
SavableState() (defined in sc::SavableState)sc::SavableStateprotected
SavableState(const SavableState &) (defined in sc::SavableState)sc::SavableStateprotected
SavableState(StateIn &)sc::SavableStateprotected
save_data_state(StateOut &)sc::PsiRASSCFvirtual
save_object_state(StateOut &)sc::SavableState
save_state(StateOut &)sc::SavableState
save_state(SavableState *s, StateOut &) (defined in sc::SavableState)sc::SavableStatestatic
save_vbase_state(StateOut &)sc::SavableStatevirtual
scf_levelshift_ (defined in sc::PsiRASCI)sc::PsiRASCIprotected
scf_stop_levelshift_sc::PsiRASCIprotected
set_actual_gradient_accuracy(double) (defined in sc::Function)sc::Functionprotectedvirtual
set_actual_hessian_accuracy(double) (defined in sc::Function)sc::Functionprotectedvirtual
set_actual_value_accuracy(double) (defined in sc::Function)sc::Functionprotectedvirtual
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 acc)sc::MolecularEnergyvirtual
set_desired_hessian_accuracy(double acc) (defined in sc::MolecularEnergy)sc::MolecularEnergyvirtual
set_desired_value_accuracy(double acc)sc::PsiCorrWavefunctionvirtual
set_dimension(const RefSCDimension &) (defined in sc::Function)sc::Functionprotectedvirtual
set_energy(double)sc::MolecularEnergyprotectedvirtual
set_gradient(RefSCVector &)sc::MolecularEnergyprotectedvirtual
set_hessian(RefSymmSCMatrix &) (defined in sc::MolecularEnergy)sc::MolecularEnergyprotectedvirtual
set_lindep_tol(double)sc::Wavefunction
set_matrixkit(const Ref< SCMatrixKit > &)sc::Functionprotectedvirtual
set_molgrad(const Ref< MolecularGradient > &molgrad)sc::MolecularEnergy
set_molhess(const Ref< MolecularHessian > &molhess)sc::MolecularEnergy
set_orthog_method(const OverlapOrthog::OrthogMethod &)sc::Wavefunctionvirtual
set_value(double) (defined in sc::Function)sc::Functionprotectedvirtual
set_x(const RefSCVector &)sc::MolecularEnergyvirtual
so_dimension()sc::Wavefunction
so_to_orthog_so()sc::Wavefunction
so_to_orthog_so_inverse()sc::Wavefunction
socc() (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunction
spin_polarized()sc::Wavefunctioninline
symmetry_changed()sc::PsiCorrWavefunctionvirtual
target_sym_sc::PsiRASCIprotected
throw_if_tolerance_exceeded() constsc::Functionvirtual
throw_if_tolerance_exceeded_ (defined in sc::Function)sc::Functionprotected
total_charge() constsc::Wavefunction
tpdm_print_sc::PsiRASCIprotected
twopdm_dirac(const SpinCase2 &pairspin)sc::PsiCorrWavefunction
twopdm_dirac()sc::PsiCorrWavefunction
twopdm_occ(SpinCase2 spin)sc::PsiRASCI
twopdm_occ()sc::PsiRASCI
twopdm_occ_ (defined in sc::PsiRASCI)sc::PsiRASCIprotected
twopdm_sf_occ_ (defined in sc::PsiRASCI)sc::PsiRASCIprotected
unlock_ptr() constsc::RefCount
unmanage()sc::RefCountinline
uocc() (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunction
uocc_act() (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunction
use_locks(bool inVal)sc::RefCount
valacc_to_refacc() const (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunctioninlineprotected
valence_obwfn_sc::PsiRASCIprotected
value()sc::Functionvirtual
value_sc::Functionprotected
value_needed() constsc::Function
value_result() (defined in sc::Function)sc::Functioninline
Wavefunction(StateIn &) (defined in sc::Wavefunction)sc::Wavefunction
Wavefunction(const Ref< KeyVal > &)sc::Wavefunction
write_basic_input(int conv)sc::PsiWavefunctionvirtual
write_input_frozen2restricted(int conv, bool fz2restr) (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunctionprotected
write_rasci_input(int convergence, bool rasscf) (defined in sc::PsiRASCI)sc::PsiRASCIprotected
writeorbitals()sc::Wavefunction
x_sc::Functionprotected
x_to_molecule() (defined in sc::MolecularEnergy)sc::MolecularEnergyprotected
~Compute() (defined in sc::Compute)sc::Computevirtual
~DescribedClass() (defined in sc::DescribedClass)sc::DescribedClassvirtual
~Function() (defined in sc::Function)sc::Functionvirtual
~MolecularEnergy() (defined in sc::MolecularEnergy)sc::MolecularEnergy
~PsiCorrWavefunction() (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunction
~PsiRASCI() (defined in sc::PsiRASCI)sc::PsiRASCI
~PsiRASSCF() (defined in sc::PsiRASSCF)sc::PsiRASSCF
~PsiWavefunction() (defined in sc::PsiWavefunction)sc::PsiWavefunction
~RefCount() (defined in sc::RefCount)sc::RefCountvirtual
~SavableState() (defined in sc::SavableState)sc::SavableStatevirtual
~Wavefunction() (defined in sc::Wavefunction)sc::Wavefunctionvirtual
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