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MPQC
2.3.1
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This is the complete list of members for sc::MBPT2_R12, including all inherited members.
| abs_method() const (defined in sc::MBPT2_R12) | sc::MBPT2_R12 | |
| 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 |
| algorithm_ (defined in sc::MBPT2) | sc::MBPT2 | protected |
| 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 | |
| aux_basis() const (defined in sc::MBPT2_R12) | sc::MBPT2_R12 | |
| 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 | |
| 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() (defined in sc::Compute) | sc::Compute | |
| compute() | sc::MBPT2_R12 | protectedvirtual |
| compute_cs_batchsize(size_t mem_static, int nocc_act) (defined in sc::MBPT2) | sc::MBPT2 | protected |
| compute_cs_dynamic_memory(int ni, int nocc_act) (defined in sc::MBPT2) | sc::MBPT2 | protected |
| compute_cs_grad() (defined in sc::MBPT2) | sc::MBPT2 | protected |
| compute_hsos_v1() (defined in sc::MBPT2) | sc::MBPT2 | protected |
| compute_hsos_v2() (defined in sc::MBPT2) | sc::MBPT2 | protected |
| compute_hsos_v2_lb() (defined in sc::MBPT2) | sc::MBPT2 | protected |
| compute_v2_memory(int ni, int nfuncmax, int nbfme, int nshell, int ndocc, int nsocc, int nvir, int nproc) (defined in sc::MBPT2) | sc::MBPT2 | protected |
| copy_orthog_info(const Ref< Wavefunction > &) (defined in sc::Wavefunction) | sc::Wavefunction | protected |
| core_hamiltonian() | sc::Wavefunction | virtual |
| corr_energy() (defined in sc::MBPT2_R12) | sc::MBPT2_R12 | |
| corr_energy_gradient() (defined in sc::MBPT2) | sc::MBPT2 | |
| cphf_epsilon_ (defined in sc::MBPT2) | sc::MBPT2 | protected |
| cs_cphf(double **scf_vector, double *Laj, double *eigval, RefSCMatrix &P2aj) (defined in sc::MBPT2) | sc::MBPT2 | protected |
| debug_ (defined in sc::Wavefunction) | sc::Wavefunction | protected |
| density() | sc::MBPT2_R12 | 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_d1_ (defined in sc::MBPT2) | sc::MBPT2 | protected |
| do_d2_ (defined in sc::MBPT2) | sc::MBPT2 | protected |
| do_gradient(int) (defined in sc::Function) | sc::Function | |
| do_hessian(int) (defined in sc::Function) | sc::Function | |
| do_value(int) | sc::Function | |
| done_cs_gmat() (defined in sc::MBPT2) | sc::MBPT2 | protected |
| dynamic_ (defined in sc::MBPT2) | sc::MBPT2 | protected |
| ebc() const (defined in sc::MBPT2_R12) | sc::MBPT2_R12 | |
| eigen(RefDiagSCMatrix &vals, RefSCMatrix &vecs, RefDiagSCMatrix &occs) (defined in sc::MBPT2) | sc::MBPT2 | protected |
| eliminate_in_gmat_ (defined in sc::MBPT2) | sc::MBPT2 | protected |
| energy() | sc::MolecularEnergy | virtual |
| failure(const char *) (defined in sc::MolecularEnergy) | sc::MolecularEnergy | protected |
| form_max_dens(double *DPmat, signed char *maxp) (defined in sc::MBPT2) | sc::MBPT2 | 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 | |
| gbc() const (defined in sc::MBPT2_R12) | sc::MBPT2_R12 | |
| get_cartesian_gradient() | sc::MolecularEnergy | |
| get_cartesian_hessian() | sc::MolecularEnergy | |
| get_cartesian_x() | sc::MolecularEnergy | |
| 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::MBPT2_R12) | sc::MBPT2_R12 | 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 |
| hcore_cs_grad(double *PHF, double *PMP2, double **hf_ginter, double **ginter) (defined in sc::MBPT2) | sc::MBPT2 | protected |
| 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 |
| hf_energy_ (defined in sc::MBPT2) | sc::MBPT2 | protected |
| hf_gradient_ (defined in sc::MBPT2) | sc::MBPT2 | protected |
| identifier() | sc::Identity | inline |
| if_to_checkpoint() const | sc::MolecularEnergy | |
| init_cs_gmat() (defined in sc::MBPT2) | sc::MBPT2 | protected |
| init_variables() (defined in sc::MBPT2) | sc::MBPT2 | protected |
| initial_pg_ (defined in sc::MolecularEnergy) | sc::MolecularEnergy | protected |
| intbuf_ (defined in sc::MBPT2) | sc::MBPT2 | 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 | |
| make_cs_gmat(RefSymmSCMatrix &Gmat, double *DPmat) (defined in sc::MBPT2) | sc::MBPT2 | protected |
| make_cs_gmat_new(RefSymmSCMatrix &Gmat, const RefSymmSCMatrix &DPmat) (defined in sc::MBPT2) | sc::MBPT2 | protected |
| make_g_d_nor(RefSymmSCMatrix &Gmat, double *DPmat, const double *mgdbuff) (defined in sc::MBPT2) | sc::MBPT2 | protected |
| managed() const (defined in sc::RefCount) | sc::RefCount | inline |
| managed() const | sc::RefCount | inline |
| matrixkit() const | sc::Function | |
| matrixkit_ | sc::Function | protected |
| max_norb_ (defined in sc::MBPT2) | sc::MBPT2 | protected |
| max_orthog_res() (defined in sc::Wavefunction) | sc::Wavefunction | protected |
| MBPT2(StateIn &) (defined in sc::MBPT2) | sc::MBPT2 | |
| MBPT2(const Ref< KeyVal > &) | sc::MBPT2 | |
| MBPT2_R12(StateIn &) (defined in sc::MBPT2_R12) | sc::MBPT2_R12 | |
| MBPT2_R12(const Ref< KeyVal > &) | sc::MBPT2_R12 | |
| mem (defined in sc::MBPT2) | sc::MBPT2 | protected |
| mem_alloc (defined in sc::MBPT2) | sc::MBPT2 | protected |
| method_ (defined in sc::MBPT2) | sc::MBPT2 | 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 |
| msg_ (defined in sc::MBPT2) | sc::MBPT2 | 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 |
| nbasis (defined in sc::MBPT2) | sc::MBPT2 | protected |
| nelectron() | sc::MBPT2 | virtual |
| nfuncmax (defined in sc::MBPT2) | sc::MBPT2 | protected |
| nfzc (defined in sc::MBPT2) | sc::MBPT2 | protected |
| nfzcore() const (defined in sc::MBPT2) | sc::MBPT2 | inline |
| nfzv (defined in sc::MBPT2) | sc::MBPT2 | protected |
| nfzvirt() const (defined in sc::MBPT2) | sc::MBPT2 | inline |
| nocc (defined in sc::MBPT2) | sc::MBPT2 | protected |
| noso (defined in sc::MBPT2) | sc::MBPT2 | protected |
| nreference() const | sc::RefCount | inline |
| nsocc (defined in sc::MBPT2) | sc::MBPT2 | protected |
| nuclear_repulsion_energy() | sc::Wavefunction | virtual |
| nuclear_repulsion_energy_gradient(double *g) | sc::Wavefunction | |
| nuclear_repulsion_energy_gradient(double **g) | sc::Wavefunction | virtual |
| nvir (defined in sc::MBPT2) | sc::MBPT2 | protected |
| obsolete() | sc::MBPT2_R12 | 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 |
| overlap_cs_grad(double *WHF, double *WMP2, double **hf_ginter, double **ginter) (defined in sc::MBPT2) | sc::MBPT2 | protected |
| print(std::ostream &o=ExEnv::out0()) const | sc::MBPT2_R12 | 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 | |
| print_percent_ (defined in sc::MBPT2) | sc::MBPT2 | protected |
| r12_corr_energy() (defined in sc::MBPT2_R12) | sc::MBPT2_R12 | |
| r12ints_file() const (defined in sc::MBPT2_R12) | sc::MBPT2_R12 | |
| r12ints_method() const (defined in sc::MBPT2_R12) | sc::MBPT2_R12 | |
| ref() (defined in sc::MBPT2) | sc::MBPT2 | inline |
| ref_energy() (defined in sc::MBPT2) | sc::MBPT2 | |
| ref_energy_gradient() (defined in sc::MBPT2) | sc::MBPT2 | |
| RefCount() (defined in sc::RefCount) | sc::RefCount | inlineprotected |
| RefCount(const RefCount &) (defined in sc::RefCount) | sc::RefCount | inlineprotected |
| reference() | sc::RefCount | inline |
| reference_ (defined in sc::MBPT2) | sc::MBPT2 | protected |
| restart_ecorr_ (defined in sc::MBPT2) | sc::MBPT2 | protected |
| restart_orbital_memgrp_ (defined in sc::MBPT2) | sc::MBPT2 | protected |
| restart_orbital_v1_ (defined in sc::MBPT2) | sc::MBPT2 | protected |
| restore_state(StateIn &si) | sc::SavableState | static |
| s2pdm_contrib(const double *intderbuf, double *PHF, double *P2AO, double **hf_ginter, double **ginter) (defined in sc::MBPT2) | sc::MBPT2 | protected |
| 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::MBPT2_R12 | 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 | |
| spin_polarized() | sc::MBPT2 | virtual |
| spinadapted() const (defined in sc::MBPT2_R12) | sc::MBPT2_R12 | |
| stdapprox() const (defined in sc::MBPT2_R12) | sc::MBPT2_R12 | |
| symmetry_changed() | sc::MBPT2 | virtual |
| symorb_irrep_ (defined in sc::MBPT2) | sc::MBPT2 | protected |
| symorb_num_ (defined in sc::MBPT2) | sc::MBPT2 | protected |
| tbint_ (defined in sc::MBPT2) | sc::MBPT2 | protected |
| tbintder_ (defined in sc::MBPT2) | sc::MBPT2 | protected |
| tbints_ (defined in sc::MBPT2) | sc::MBPT2 | protected |
| thr_ (defined in sc::MBPT2) | sc::MBPT2 | protected |
| 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::MBPT2_R12 | virtual |
| value_needed() const | sc::Function | |
| value_result() (defined in sc::Function) | sc::Function | inline |
| vir_basis() const (defined in sc::MBPT2_R12) | sc::MBPT2_R12 | |
| Wavefunction(StateIn &) (defined in sc::Wavefunction) | sc::Wavefunction | |
| Wavefunction(const Ref< KeyVal > &) | 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 |
| ~Identity() (defined in sc::Identity) | sc::Identity | virtual |
| ~MBPT2() (defined in sc::MBPT2) | sc::MBPT2 | |
| ~MBPT2_R12() (defined in sc::MBPT2_R12) | sc::MBPT2_R12 | |
| ~MolecularEnergy() (defined in sc::MolecularEnergy) | sc::MolecularEnergy | |
| ~RefCount() (defined in sc::RefCount) | sc::RefCount | virtual |
| ~SavableState() (defined in sc::SavableState) | sc::SavableState | virtual |
| ~Wavefunction() (defined in sc::Wavefunction) | sc::Wavefunction | virtual |