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MPQC
3.0.0-alpha
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This is the complete list of members for sc::PsiCCSD, 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 |
| analytic_gradient_implemented() const | sc::PsiCCSD | virtual |
| analytic_hessian_implemented() const | sc::MolecularEnergy | protectedvirtual |
| 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 |
| cartesian_ordering() | sc::PsiWavefunction | static |
| change_coordinates() | sc::MolecularEnergy | virtual |
| checkpoint_file() const (defined in sc::MolecularEnergy) | sc::MolecularEnergy | |
| checkpoint_freq() const (defined in sc::MolecularEnergy) | sc::MolecularEnergy | |
| class_desc() const MPQC__NOEXCEPT | sc::DescribedClass | |
| class_name() const | sc::DescribedClass | |
| class_version() const | sc::DescribedClass | |
| compare_T2(const RefSCMatrix &T2, const RefSCMatrix &T2_ref, SpinCase2 spin12, unsigned int no1, unsigned int no2, unsigned int nv1, unsigned int nv2, double zero=1e-8) const | sc::PsiCC | protected |
| Compute() (defined in sc::Compute) | sc::Compute | |
| compute() | sc::PsiCorrWavefunction | virtual |
| compute_1rdm_ (defined in sc::PsiWavefunction) | sc::PsiWavefunction | protected |
| copy_orthog_info(const Ref< Wavefunction > &) (defined in sc::Wavefunction) | sc::Wavefunction | protected |
| core_hamiltonian() | sc::Wavefunction | virtual |
| core_hamiltonian_for_basis(const Ref< GaussianBasisSet > &bas, const Ref< GaussianBasisSet > &pbas=0) | sc::Wavefunction | virtual |
| core_hamiltonian_nr(const Ref< GaussianBasisSet > &bas) (defined in sc::Wavefunction) | sc::Wavefunction | |
| debug() const | sc::PsiWavefunction | protected |
| debug_ (defined in sc::Wavefunction) | sc::Wavefunction | protected |
| default_maxiter (defined in sc::PsiCC) | sc::PsiCC | protectedstatic |
| density() | sc::PsiCorrWavefunction | 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 |
| dertype_ (defined in sc::PsiWavefunction) | sc::PsiWavefunction | protected |
| 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_gradient_accuracy_set_to_default() const (defined in sc::Function) | sc::Function | virtual |
| desired_gradient_accuracy_set_to_default_ (defined in sc::Function) | sc::Function | protected |
| desired_hessian_accuracy() const (defined in sc::Function) | sc::Function | virtual |
| desired_hessian_accuracy_set_to_default() const (defined in sc::Function) | sc::Function | virtual |
| desired_hessian_accuracy_set_to_default_ (defined in sc::Function) | sc::Function | protected |
| desired_value_accuracy() const | sc::Function | virtual |
| desired_value_accuracy_set_to_default() const (defined in sc::Function) | sc::Function | virtual |
| desired_value_accuracy_set_to_default_ (defined in sc::Function) | sc::Function | protected |
| diis_ (defined in sc::PsiCC) | sc::PsiCC | protected |
| diis_nvector_ (defined in sc::PsiCC) | sc::PsiCC | protected |
| 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 |
| dk() const | sc::Wavefunction | inline |
| 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::PsiCorrWavefunction) | sc::PsiCorrWavefunction | |
| docc_act() | sc::PsiCorrWavefunction | |
| dpd_start() | sc::PsiCC | protected |
| dpd_stop() | sc::PsiCC | protected |
| electric_field() const | sc::MolecularEnergy | inline |
| energy() | sc::MolecularEnergy | virtual |
| exenv() const | sc::PsiWavefunction | inline |
| failure(const char *) (defined in sc::MolecularEnergy) | sc::MolecularEnergy | protected |
| frozen_docc() const | sc::PsiCorrWavefunction | |
| frozen_docc_ (defined in sc::PsiCorrWavefunction) | sc::PsiCorrWavefunction | mutableprotected |
| frozen_uocc() const | sc::PsiCorrWavefunction | |
| frozen_uocc_ (defined in sc::PsiCorrWavefunction) | sc::PsiCorrWavefunction | mutableprotected |
| 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::Wavefunction | protected |
| get_cartesian_gradient() | sc::MolecularEnergy | |
| get_cartesian_hessian() | sc::MolecularEnergy | |
| get_cartesian_x() | sc::MolecularEnergy | |
| 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() | sc::MolecularEnergy | virtual |
| gradient_ | sc::Function | protected |
| gradient_implemented() const | sc::MolecularEnergy | 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 | sc::MolecularEnergy | virtual |
| hessian_needed() const (defined in sc::Function) | sc::Function | |
| hessian_result() (defined in sc::Function) | sc::Function | inline |
| identifier() const | sc::RefCount | 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 |
| Lambda1(SpinCase1 spin1) | sc::PsiCC | virtual |
| Lambda2(SpinCase2 spin2) | sc::PsiCC | virtual |
| Lambda2_da4(SpinCase2 spin2) | sc::PsiCC | virtual |
| lindep_tol() const | sc::Wavefunction | |
| lock_ptr() const | sc::RefCount | |
| magnetic_moment() const | sc::PsiCorrWavefunction | virtual |
| managed() const (defined in sc::RefCount) | sc::RefCount | inline |
| map_density_to_sb() | sc::PsiCorrWavefunction | protectedvirtual |
| matrixkit() const | sc::Function | |
| matrixkit_ | sc::Function | protected |
| max_orthog_res() (defined in sc::Wavefunction) | sc::Wavefunction | protected |
| maxiter_ (defined in sc::PsiCC) | sc::PsiCC | protected |
| memory_ (defined in sc::PsiWavefunction) | sc::PsiWavefunction | protected |
| memory_str_ (defined in sc::PsiWavefunction) | sc::PsiWavefunction | protected |
| min_orthog_res() (defined in sc::Wavefunction) | sc::Wavefunction | protected |
| mo_density(SpinCase1 spin) | sc::PsiCorrWavefunction | virtual |
| mo_density_ (defined in sc::PsiCorrWavefunction) | sc::PsiCorrWavefunction | 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 |
| molgrad() const (defined in sc::MolecularEnergy) | sc::MolecularEnergy | |
| molhess() const (defined in sc::MolecularEnergy) | sc::MolecularEnergy | |
| momentum_basis() const | sc::Wavefunction | |
| nao(double *atom_charges=0) | sc::Wavefunction | virtual |
| natural_density() | sc::Wavefunction | virtual |
| natural_density_ (defined in sc::Wavefunction) | sc::Wavefunction | protected |
| 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 |
| natural_orbitals_ (defined in sc::Wavefunction) | sc::Wavefunction | protected |
| nelectron() | sc::PsiCorrWavefunction | virtual |
| nfzc() const | sc::PsiCorrWavefunction | |
| nfzc_ (defined in sc::PsiCorrWavefunction) | sc::PsiCorrWavefunction | protected |
| nfzv() const | sc::PsiCorrWavefunction | |
| nfzv_ (defined in sc::PsiCorrWavefunction) | sc::PsiCorrWavefunction | protected |
| nirrep() const (defined in sc::PsiWavefunction) | sc::PsiWavefunction | inline |
| nirrep_ (defined in sc::PsiWavefunction) | sc::PsiWavefunction | protected |
| nreference() const | sc::RefCount | inline |
| nuclear_repulsion_energy() | sc::PsiWavefunction | virtual |
| nuclear_repulsion_energy_gradient(double *g) | sc::Wavefunction | |
| nuclear_repulsion_energy_gradient(double **g) | sc::Wavefunction | virtual |
| obsolete() | sc::PsiCC | virtual |
| occ_act_sb(SpinCase1 spin) | sc::PsiCC | protected |
| occ_sb(SpinCase1 spin) | sc::PsiCC | protected |
| Onerdm(SpinCase1 spin) (defined in sc::PsiCC) | sc::PsiCC | protected |
| Onerdm_relax_D(SpinCase1 spin) (defined in sc::PsiCC) | sc::PsiCC | protected |
| Onerdm_relax_X(SpinCase1 spin) (defined in sc::PsiCC) | sc::PsiCC | protected |
| 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 | |
| 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::Wavefunction | static |
| orbs_sb(SpinCase1 spin) | sc::PsiCorrWavefunction | virtual |
| orthog_method() const | sc::Wavefunction | |
| oso_dimension() | sc::Wavefunction | |
| overlap() | sc::Wavefunction | virtual |
| pccsd_alpha_ (defined in sc::PsiCCSD) | sc::PsiCCSD | protected |
| pccsd_beta_ (defined in sc::PsiCCSD) | sc::PsiCCSD | protected |
| pccsd_gamma_ (defined in sc::PsiCCSD) | sc::PsiCCSD | protected |
| prerequisite_ (defined in sc::PsiWavefunction) | sc::PsiWavefunction | protected |
| print(std::ostream &os) const | sc::PsiCorrWavefunction | virtual |
| print_desired_accuracy(std::ostream &=ExEnv::out0()) const | sc::Function | |
| 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 | |
| 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 | |
| PsiCC(const Ref< KeyVal > &) (defined in sc::PsiCC) | sc::PsiCC | |
| PsiCC(StateIn &) (defined in sc::PsiCC) | sc::PsiCC | |
| PsiCCSD(const Ref< KeyVal > &) (defined in sc::PsiCCSD) | sc::PsiCCSD | |
| PsiCCSD(StateIn &) (defined in sc::PsiCCSD) | sc::PsiCCSD | |
| PsiCorrWavefunction(const Ref< KeyVal > &) | sc::PsiCorrWavefunction | |
| PsiCorrWavefunction(StateIn &) (defined in sc::PsiCorrWavefunction) | sc::PsiCorrWavefunction | |
| PsiWavefunction(const Ref< KeyVal > &) | sc::PsiWavefunction | |
| PsiWavefunction(StateIn &) (defined in sc::PsiWavefunction) | sc::PsiWavefunction | |
| purge() | sc::MolecularEnergy | virtual |
| read_occ(const Ref< KeyVal > &keyval, const char *name, size_t nirrep) (defined in sc::PsiWavefunction) | sc::PsiWavefunction | protected |
| ref() | sc::DescribedClass | inline |
| RefCount() (defined in sc::RefCount) | sc::RefCount | inlineprotected |
| RefCount(const RefCount &) (defined in sc::RefCount) | sc::RefCount | inlineprotected |
| reference() const (defined in sc::PsiCorrWavefunction) | sc::PsiCorrWavefunction | |
| sc::PsiWavefunction::reference() | sc::RefCount | inline |
| reference_ (defined in sc::PsiCorrWavefunction) | sc::PsiCorrWavefunction | protected |
| reference_energy() | sc::PsiCorrWavefunction | virtual |
| 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::PsiCCSD | 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 acc) | sc::MolecularEnergy | virtual |
| set_desired_hessian_accuracy(double acc) (defined in sc::MolecularEnergy) | sc::MolecularEnergy | virtual |
| set_desired_value_accuracy(double acc) | sc::PsiCorrWavefunction | 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_molgrad(const Ref< MolecularGradient > &molgrad) | sc::MolecularEnergy | |
| set_molhess(const Ref< MolecularHessian > &molhess) | sc::MolecularEnergy | |
| set_orthog_method(const OverlapOrthog::OrthogMethod &) | sc::Wavefunction | virtual |
| 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::PsiCorrWavefunction) | sc::PsiCorrWavefunction | |
| spin_polarized() | sc::Wavefunction | inline |
| symmetry_changed() | sc::PsiCorrWavefunction | virtual |
| T1(SpinCase1 spin, const std::string &L) | sc::PsiCC | protected |
| T1(SpinCase1 spin1) | sc::PsiCC | virtual |
| T1_fzc(SpinCase1 spin, const std::string &dpdlabel) (defined in sc::PsiCC) | sc::PsiCC | protected |
| T2(SpinCase2 spin, const std::string &L) | sc::PsiCC | protected |
| T2(SpinCase2 spin2) | sc::PsiCC | virtual |
| T2_da4(SpinCase2 spin2, std::string dpdkey="t") | sc::PsiCC | virtual |
| T2_distarray4(SpinCase2 spin, const std::string &L) | sc::PsiCC | protected |
| T2_distarray4_fzc(SpinCase2 spin12, const std::string &dpdlabel) (defined in sc::PsiCC) | sc::PsiCC | protected |
| Tau2(SpinCase2 spin2) | sc::PsiCC | virtual |
| throw_if_tolerance_exceeded() const | sc::Function | virtual |
| throw_if_tolerance_exceeded_ (defined in sc::Function) | sc::Function | protected |
| total_charge() const | sc::Wavefunction | |
| twopdm_dirac(const SpinCase2 &pairspin) | sc::PsiCorrWavefunction | |
| twopdm_dirac() | sc::PsiCorrWavefunction | |
| unlock_ptr() const | sc::RefCount | |
| unmanage() | sc::RefCount | inline |
| uocc() (defined in sc::PsiCorrWavefunction) | sc::PsiCorrWavefunction | |
| uocc_act() (defined in sc::PsiCorrWavefunction) | sc::PsiCorrWavefunction | |
| use_locks(bool inVal) | sc::RefCount | |
| use_sparsemap_only_ (defined in sc::PsiCC) | sc::PsiCC | protectedstatic |
| valacc_to_refacc() const (defined in sc::PsiCorrWavefunction) | sc::PsiCorrWavefunction | inlineprotected |
| value() | sc::Function | virtual |
| value_ | sc::Function | protected |
| value_needed() const | sc::Function | |
| value_result() (defined in sc::Function) | sc::Function | inline |
| vir_act_sb(SpinCase1 spin) | sc::PsiCC | protected |
| 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) | sc::PsiCCSD | protectedvirtual |
| write_input_frozen2restricted(int conv, bool fz2restr) (defined in sc::PsiCorrWavefunction) | sc::PsiCorrWavefunction | protected |
| writeorbitals() | sc::Wavefunction | |
| 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 |
| ~MolecularEnergy() (defined in sc::MolecularEnergy) | sc::MolecularEnergy | |
| ~PsiCC() (defined in sc::PsiCC) | sc::PsiCC | |
| ~PsiCCSD() (defined in sc::PsiCCSD) | sc::PsiCCSD | |
| ~PsiCorrWavefunction() (defined in sc::PsiCorrWavefunction) | sc::PsiCorrWavefunction | |
| ~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 |