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sc::MBPT2 Member List This is the complete list of members for sc::MBPT2, 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] 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 basis() const sc::Wavefunction basis_matrixkit() sc::Wavefunction beta_ao_density() sc::Wavefunction [virtual] beta_density() sc::Wavefunction [virtual] Canonical enum value (defined in sc::Wavefunction) sc::Wavefunction change_coordinates() sc::MolecularEnergy [virtual] charge() sc::Wavefunction class_desc() const sc::DescribedClass class_name() const sc::DescribedClass class_version() const sc::DescribedClass compute() sc::MBPT2 [protected, virtual] Compute() (defined in sc::Compute) sc::Compute 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) sc::MBPT2 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 [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] 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 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 [inline, protected] gradient() (defined in sc::Function) sc::Function [virtual] gradient_ sc::Function [protected] gradient_implemented() const (defined in sc::MBPT2) sc::MBPT2 [virtual] gradient_needed() const (defined in sc::Function) sc::Function gradient_result() (defined in sc::Function) sc::Function [inline] GramSchmidt enum value (defined in sc::Wavefunction) sc::Wavefunction 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] 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 [inline] 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() const (defined in sc::Wavefunction) sc::Wavefunction [inline, protected] MBPT2(StateIn &) (defined in sc::MBPT2) sc::MBPT2 MBPT2(const Ref< KeyVal > &) sc::MBPT2 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() const (defined in sc::Wavefunction) sc::Wavefunction [inline, 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 (defined in sc::MolecularEnergy) sc::MolecularEnergy [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] nfzv (defined in sc::MBPT2) sc::MBPT2 [protected] 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] nvir (defined in sc::MBPT2) sc::MBPT2 [protected] obsolete() sc::MBPT2 [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 [inline] OrthogMethod enum name 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 [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 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 [inline, protected] RefCount(const RefCount &) (defined in sc::RefCount) sc::RefCount [inline, protected] 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 [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_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_matrixkit(const Ref< SCMatrixKit > &) sc::Function [protected, virtual] 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 spin_polarized() sc::MBPT2 [virtual] Symmetric enum value (defined in sc::Wavefunction) sc::Wavefunction 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 [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 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 ~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]