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MBPT2 Member List
This is the complete list of members for MBPT2, including all inherited members.
- actual_gradient_accuracy() const (defined in Function)
[virtual] - actual_hessian_accuracy() const (defined in Function)
[virtual] - actual_value_accuracy() const
[virtual] - algorithm_ (defined in MBPT2)
[protected] - alpha_ao_density()
[virtual] - alpha_density()
[virtual] - ao_density()
[virtual] - ao_dimension()
- basis() const
- basis_matrixkit()
- beta_ao_density()
[virtual] - beta_density()
[virtual] - Canonical enum value (defined in Wavefunction)
- change_coordinates()
[virtual] - charge()
- class_desc() const
- class_name() const
- class_version() const
- compute()
[protected, virtual] - Compute() (defined in Compute)
- compute_cs_batchsize(int mem_static, int nocc_act) (defined in MBPT2)
[protected] - compute_cs_dynamic_memory(int ni, int nocc_act) (defined in MBPT2)
[protected] - compute_cs_grad() (defined in MBPT2)
[protected] - compute_hsos_v1() (defined in MBPT2)
[protected] - compute_hsos_v2() (defined in MBPT2)
[protected] - compute_hsos_v2_lb() (defined in MBPT2)
[protected] - compute_v2_memory(int ni, int nfuncmax, int nbfme, int nshell, int ndocc, int nsocc, int nvir, int nproc) (defined in MBPT2)
[protected] - copy_orthog_info(const Ref< Wavefunction > &) (defined in Wavefunction)
[protected] - core_hamiltonian()
[virtual] - corr_energy() (defined in MBPT2)
- corr_energy_gradient() (defined in MBPT2)
- cphf_epsilon_ (defined in MBPT2)
[protected] - cs_cphf(double **scf_vector, double *Laj, double *eigval, RefSCMatrix &P2aj) (defined in MBPT2)
[protected] - debug_ (defined in Wavefunction)
[protected] - density()
[virtual] - density(const SCVector3 &) (defined in Wavefunction)
- density_gradient(const SCVector3 &,double *) (defined in Wavefunction)
- dereference()
[inline] - DescribedClass() (defined in DescribedClass)
- DescribedClass(const DescribedClass &) (defined in DescribedClass)
- desired_gradient_accuracy() const (defined in Function)
[virtual] - desired_hessian_accuracy() const (defined in Function)
[virtual] - desired_value_accuracy() const
[virtual] - dim_
[protected] - dimension() const
- dir_restore_state(StateIn &si, const char *objectname, const char *keyword=0) (defined in SavableState)
[static] - do_change_coordinates(const Ref< NonlinearTransform > &)
[protected] - do_d1_ (defined in MBPT2)
[protected] - do_d2_ (defined in MBPT2)
[protected] - do_gradient(int) (defined in Function)
- do_hessian(int) (defined in Function)
- do_value(int)
- done_cs_gmat() (defined in MBPT2)
[protected] - dynamic_ (defined in MBPT2)
[protected] - eigen(RefDiagSCMatrix &vals, RefSCMatrix &vecs, RefDiagSCMatrix &occs) (defined in MBPT2)
[protected] - eliminate_in_gmat_ (defined in MBPT2)
[protected] - energy()
[virtual] - failure(const char *) (defined in MolecularEnergy)
[protected] - form_max_dens(double *DPmat, signed char *maxp) (defined in MBPT2)
[protected] - Function() (defined in Function)
- Function(StateIn &) (defined in Function)
- Function(const Function &) (defined in Function)
- Function(const Ref< KeyVal > &, double funcacc=DBL_EPSILON, double gradacc=DBL_EPSILON, double hessacc=DBL_EPSILON)
- get_cartesian_gradient()
- get_cartesian_hessian()
- get_cartesian_x()
- get_x() const (defined in Function)
[inline] - get_x_no_copy() const (defined in Function)
[inline] - get_x_reference()
[inline, protected] - gradient() (defined in Function)
[virtual] - gradient_
[protected] - gradient_implemented() const (defined in MBPT2)
[virtual] - gradient_needed() const (defined in Function)
- gradient_result() (defined in Function)
[inline] - GramSchmidt enum value (defined in Wavefunction)
- guess_hessian(RefSymmSCMatrix &)
[virtual] - hcore_cs_grad(double *PHF, double *PMP2, double **hf_ginter, double **ginter) (defined in MBPT2)
[protected] - hessian()
[virtual] - hessian_
[protected] - hessian_implemented() const (defined in MolecularEnergy)
[virtual] - hessian_needed() const (defined in Function)
- hessian_result() (defined in Function)
[inline] - hf_energy_ (defined in MBPT2)
[protected] - hf_gradient_ (defined in MBPT2)
[protected] - identifier()
[inline] - init_cs_gmat() (defined in MBPT2)
[protected] - init_variables() (defined in MBPT2)
[protected] - initial_pg_ (defined in MolecularEnergy)
[protected] - intbuf_ (defined in MBPT2)
[protected] - integral()
- inverse_hessian(RefSymmSCMatrix &) (defined in MolecularEnergy)
[virtual] - key_restore_state(StateIn &si, const char *keyword)
[static] - lock_ptr() const
- make_cs_gmat(RefSymmSCMatrix &Gmat, double *DPmat) (defined in MBPT2)
[protected] - make_cs_gmat_new(RefSymmSCMatrix &Gmat, const RefSymmSCMatrix &DPmat) (defined in MBPT2)
[protected] - make_g_d_nor(RefSymmSCMatrix &Gmat, double *DPmat, const double *mgdbuff) (defined in MBPT2)
[protected] - managed() const
[inline] - managed() const
[inline] - matrixkit() const
- matrixkit_
[protected] - max_norb_ (defined in MBPT2)
[protected] - max_orthog_res() const (defined in Wavefunction)
[inline, protected] - MBPT2(StateIn &) (defined in MBPT2)
- MBPT2(const Ref< KeyVal > &)
- mem (defined in MBPT2)
[protected] - mem_alloc (defined in MBPT2)
[protected] - method_ (defined in MBPT2)
[protected] - min_orthog_res() const (defined in Wavefunction)
[inline, protected] - moldim() const (defined in MolecularEnergy)
[virtual] - molecularcoor() (defined in MolecularEnergy)
[inline] - MolecularEnergy(const MolecularEnergy &) (defined in MolecularEnergy)
- MolecularEnergy(const Ref< KeyVal > &)
- MolecularEnergy(StateIn &) (defined in MolecularEnergy)
- molecule() const (defined in MolecularEnergy)
[virtual] - molecule_to_x() (defined in MolecularEnergy)
[protected] - msg_ (defined in MBPT2)
[protected] - nao(double *atom_charges=0)
[virtual] - natural_density()
[virtual] - natural_orbital(const SCVector3 &r, int iorb) (defined in Wavefunction)
- natural_orbital_density(const SCVector3 &r, int orb, double *orbval=0) (defined in Wavefunction)
- natural_orbitals()
[virtual] - nbasis (defined in MBPT2)
[protected] - nelectron()
[virtual] - nfuncmax (defined in MBPT2)
[protected] - nfzc (defined in MBPT2)
[protected] - nfzv (defined in MBPT2)
[protected] - nocc (defined in MBPT2)
[protected] - noso (defined in MBPT2)
[protected] - nreference() const
[inline] - nsocc (defined in MBPT2)
[protected] - nvir (defined in MBPT2)
[protected] - obsolete()
[virtual] - operator=(const MolecularEnergy &) (defined in MolecularEnergy)
- operator=(const Function &) (defined in Function)
- operator=(const SavableState &) (defined in SavableState)
- operator=(const DescribedClass &) (defined in DescribedClass)
- operator=(const RefCount &) (defined in RefCount)
[inline, protected] - orbital(const SCVector3 &r, int iorb, const RefSCMatrix &orbs) (defined in Wavefunction)
- orbital_density(const SCVector3 &r, int iorb, const RefSCMatrix &orbs, double *orbval=0) (defined in Wavefunction)
- orthog_method()
[inline] - OrthogMethod enum name
- oso_dimension()
- overlap()
[virtual] - overlap_cs_grad(double *WHF, double *WMP2, double **hf_ginter, double **ginter) (defined in MBPT2)
[protected] - print(std::ostream &o=ExEnv::out()) const
[virtual] - print_molecule_when_changed_ (defined in MolecularEnergy)
[protected] - print_natom_3(const RefSCVector &, const char *t=0, std::ostream &o=ExEnv::out()) const
- print_natom_3(double **, const char *t=0, std::ostream &o=ExEnv::out()) const (defined in MolecularEnergy)
- print_natom_3(double *, const char *t=0, std::ostream &o=ExEnv::out()) const (defined in MolecularEnergy)
- ref() (defined in MBPT2)
[inline] - ref_energy() (defined in MBPT2)
- ref_energy_gradient() (defined in MBPT2)
- RefCount() (defined in RefCount)
[inline, protected] - RefCount(const RefCount &) (defined in RefCount)
[inline, protected] - reference()
[inline] - reference_ (defined in MBPT2)
[protected] - restart_ecorr_ (defined in MBPT2)
[protected] - restart_orbital_memgrp_ (defined in MBPT2)
[protected] - restart_orbital_v1_ (defined in MBPT2)
[protected] - restore_state(StateIn &si)
[static] - s2pdm_contrib(const double *intderbuf, double *PHF, double *P2AO, double **hf_ginter, double **ginter) (defined in MBPT2)
[protected] - SavableState() (defined in SavableState)
[protected] - SavableState(const SavableState &) (defined in SavableState)
[protected] - SavableState(StateIn &)
[protected] - save_data_state(StateOut &)
[virtual] - save_object_state(StateOut &)
- save_state(StateOut &)
- save_state(SavableState *s, StateOut &) (defined in SavableState)
[static] - save_vbase_state(StateOut &)
[virtual] - set_actual_gradient_accuracy(double) (defined in Function)
[protected, virtual] - set_actual_hessian_accuracy(double) (defined in Function)
[protected, virtual] - set_actual_value_accuracy(double) (defined in Function)
[protected, virtual] - set_desired_gradient_accuracy(double) (defined in Function)
[virtual] - set_desired_hessian_accuracy(double) (defined in Function)
[virtual] - set_desired_value_accuracy(double)
[virtual] - set_dimension(const RefSCDimension &) (defined in Function)
[protected, virtual] - set_energy(double)
[protected, virtual] - set_gradient(RefSCVector &)
[protected, virtual] - set_hessian(RefSymmSCMatrix &) (defined in MolecularEnergy)
[protected, virtual] - set_matrixkit(const Ref< SCMatrixKit > &)
[protected, virtual] - set_value(double) (defined in Function)
[protected, virtual] - set_x(const RefSCVector &)
[virtual] - so_dimension()
- so_to_orthog_so()
- so_to_orthog_so_inverse()
- spin_polarized()
[virtual] - Symmetric enum value (defined in Wavefunction)
- symmetry_changed()
[virtual] - symorb_irrep_ (defined in MBPT2)
[protected] - symorb_num_ (defined in MBPT2)
[protected] - tbint_ (defined in MBPT2)
[protected] - tbintder_ (defined in MBPT2)
[protected] - tbints_ (defined in MBPT2)
[protected] - thr_ (defined in MBPT2)
[protected] - unlock_ptr() const
- unmanage()
[inline] - use_locks(bool inVal)
- value()
[virtual] - value_
[protected] - value_implemented() const
[virtual] - value_needed() const
- value_result() (defined in Function)
[inline] - Wavefunction(StateIn &) (defined in Wavefunction)
- Wavefunction(const Ref< KeyVal > &)
- x_
[protected] - x_to_molecule() (defined in MolecularEnergy)
[protected] - ~Compute() (defined in Compute)
[virtual] - ~DescribedClass() (defined in DescribedClass)
[virtual] - ~Function() (defined in Function)
[virtual] - ~Identity() (defined in Identity)
[virtual] - ~MBPT2() (defined in MBPT2)
- ~MolecularEnergy() (defined in MolecularEnergy)
- ~RefCount() (defined in RefCount)
[virtual] - ~SavableState() (defined in SavableState)
[virtual] - ~Wavefunction() (defined in Wavefunction)
[virtual]
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