Psi4
Public Member Functions | Protected Member Functions | Protected Attributes | Private Member Functions | List of all members
psi::dfoccwave::DFOCC Class Reference

#include <dfocc.h>

Inheritance diagram for psi::dfoccwave::DFOCC:
psi::Wavefunction

Public Member Functions

 DFOCC (SharedWavefunction ref_wfn, Options &options)
 
virtual ~DFOCC ()
 
virtual double compute_energy ()
 Compute energy. Subclasses override this function to compute its energy. More...
 
- Public Member Functions inherited from psi::Wavefunction
 Wavefunction (std::shared_ptr< Molecule > molecule, std::shared_ptr< BasisSet > basis, Options &options)
 Constructor for an entirely new wavefunction with an existing basis. More...
 
 Wavefunction (std::shared_ptr< Molecule > molecule, std::shared_ptr< BasisSet > basis)
 Constructor for an entirely new wavefunction with an existing basis and global options. More...
 
 Wavefunction (Options &options)
 Blank constructor for derived classes. More...
 
void shallow_copy (SharedWavefunction other)
 
void shallow_copy (const Wavefunction *other)
 
void deep_copy (SharedWavefunction other)
 
void deep_copy (const Wavefunction *other)
 
virtual ~Wavefunction ()
 
virtual SharedMatrix compute_gradient ()
 Compute gradient. Subclasses override this function to compute the gradient. More...
 
virtual SharedMatrix compute_hessian ()
 Compute Hessian. Subclasses override this function to compute the Hessian. More...
 
bool same_a_b_orbs () const
 Is this a restricted wavefunction? More...
 
bool same_a_b_dens () const
 
Dimension map_irreps (const Dimension &dimpi)
 
std::shared_ptr< Moleculemolecule () const
 Returns the molecule object that pertains to this wavefunction. More...
 
std::shared_ptr< PSIOpsio () const
 
Optionsoptions () const
 
std::shared_ptr< IntegralFactoryintegral () const
 An integral factory with basisset() on each center. More...
 
std::shared_ptr< BasisSetbasisset () const
 Returns the basis set object that pertains to this wavefunction. More...
 
std::shared_ptr< SOBasisSetsobasisset () const
 Returns the SO basis set object that pertains to this wavefunction. More...
 
std::shared_ptr< BasisSetget_basisset (std::string label)
 Getters and setters for other basis sets. More...
 
void set_basisset (std::string label, std::shared_ptr< BasisSet > basis)
 
bool basisset_exists (std::string label)
 
std::shared_ptr< MatrixFactorymatrix_factory () const
 Returns the MatrixFactory object that pertains to this wavefunction. More...
 
std::shared_ptr< Wavefunctionreference_wavefunction () const
 Returns the reference wavefunction. More...
 
void set_reference_wavefunction (const std::shared_ptr< Wavefunction > wfn)
 Sets the reference wavefunction. More...
 
bool density_fitted () const
 Returns whether this wavefunction was obtained using density fitting or not. More...
 
const Dimensiondoccpi () const
 Returns the DOCC per irrep array. More...
 
const Dimensionsoccpi () const
 Returns the SOCC per irrep array. More...
 
const Dimensionnsopi () const
 Returns the number of SOs per irrep array. More...
 
const Dimensionnmopi () const
 Returns the number of MOs per irrep array. More...
 
const Dimensionnalphapi () const
 Returns the number of alpha electrons per irrep array. More...
 
const Dimensionnbetapi () const
 Returns the number of beta electrons per irrep array. More...
 
const Dimensionfrzcpi () const
 Returns the frozen core orbitals per irrep array. More...
 
const Dimensionfrzvpi () const
 Returns the frozen virtual orbitals per irrep array. More...
 
void set_doccpi (const Dimension &doccpi)
 
void set_soccpi (const Dimension &soccpi)
 
void set_frzvpi (const Dimension &frzvpi)
 Sets the frozen virtual orbitals per irrep array. More...
 
int nfrzc () const
 Return the number of frozen core orbitals. More...
 
int nalpha () const
 Return the number of alpha electrons. More...
 
int nbeta () const
 Return the number of beta electrons. More...
 
int nso () const
 Returns the number of SOs. More...
 
int nmo () const
 Returns the number of MOs. More...
 
int nirrep () const
 Returns the number of irreps. More...
 
double reference_energy () const
 Returns the reference energy. More...
 
double efzc () const
 Returns the frozen-core energy. More...
 
void set_efzc (double efzc)
 Sets the frozen-core energy. More...
 
SharedMatrix S () const
 Returns the overlap matrix. More...
 
SharedMatrix H () const
 Returns the core Hamiltonian matrix. More...
 
SharedMatrix Ca () const
 Returns the alpha electrons MO coefficients. More...
 
SharedMatrix Cb () const
 Returns the beta electrons MO coefficients. More...
 
SharedMatrix Fa () const
 Returns the (SO basis) alpha Fock matrix. More...
 
SharedMatrix Fb () const
 Returns the (SO basis) beta Fock matrix. More...
 
std::shared_ptr< Vectorepsilon_a () const
 Returns the alpha orbital energies. More...
 
std::shared_ptr< Vectorepsilon_b () const
 Returns the beta orbital energies. More...
 
std::shared_ptr< MatrixLagrangian () const
 Returns the SO basis Lagrangian. More...
 
virtual std::shared_ptr< Matrixtpdm_gradient_contribution () const
 The two particle density matrix contribution to the gradient. More...
 
SharedMatrix aotoso () const
 
std::shared_ptr< OEPropget_oeprop () const
 
void set_oeprop (std::shared_ptr< OEProp > oeprop)
 
const SharedMatrix Da () const
 Returns the alpha OPDM for the wavefunction. More...
 
SharedMatrix Db () const
 Returns the beta OPDM for the wavefunction. More...
 
SharedMatrix Ca_subset (const std::string &basis="SO", const std::string &subset="ALL")
 
SharedMatrix Cb_subset (const std::string &basis="SO", const std::string &subset="ALL")
 
OrbitalSpace alpha_orbital_space (const std::string &id, const std::string &basis="SO", const std::string &subset="ALL")
 Creates an OrbitalSpace object containing information about the request alpha orbital space. More...
 
OrbitalSpace beta_orbital_space (const std::string &id, const std::string &basis="SO", const std::string &subset="ALL")
 Creates an OrbitalSpace object containing information about the request beta orbital space. More...
 
SharedMatrix Da_subset (const std::string &basis="SO")
 
SharedMatrix Db_subset (const std::string &basis="SO")
 
SharedMatrix D_subset_helper (SharedMatrix D, SharedMatrix C, const std::string &basis)
 
SharedVector epsilon_a_subset (const std::string &basis="SO", const std::string &subset="ALL")
 
SharedVector epsilon_b_subset (const std::string &basis="SO", const std::string &subset="ALL")
 
SharedMatrix basis_projection (SharedMatrix Cold, Dimension noccpi, std::shared_ptr< BasisSet > old_basis, std::shared_ptr< BasisSet > new_basis)
 
SharedMatrix X () const
 Returns the Lagrangian in SO basis for the wavefunction. More...
 
SharedMatrix gradient () const
 Returns the gradient. More...
 
void set_gradient (SharedMatrix &grad)
 Set the gradient for the wavefunction. More...
 
SharedMatrix hessian () const
 Returns the Hessian. More...
 
void set_hessian (SharedMatrix &hess)
 Set the Hessian for the wavefunction. More...
 
std::shared_ptr< std::vector
< double > > 
atomic_point_charges () const
 Returns the atomic point charges. More...
 
std::shared_ptr< Vectorget_atomic_point_charges () const
 Returns the atomic point charges in Vector form for python output. More...
 
void set_atomic_point_charges (const std::shared_ptr< std::vector< double >> &apcs)
 Sets the atomic point charges. More...
 
std::shared_ptr< Vectorfrequencies () const
 Returns the frequencies. More...
 
void set_frequencies (std::shared_ptr< Vector > &freqs)
 Set the frequencies for the wavefunction. More...
 
std::shared_ptr< Vectornormalmodes () const
 Returns the normalmodes. More...
 
void set_normalmodes (std::shared_ptr< Vector > &norms)
 Set the normalmodes for the wavefunction. More...
 
void set_name (const std::string &name)
 Set the wavefunction name (e.g. "RHF", "ROHF", "UHF", "CCEnergyWavefunction") More...
 
const std::string & name () const
 Returns the wavefunction name. More...
 
void set_print (unsigned int print)
 
void set_debug (unsigned int debug)
 
virtual void save () const
 Save the wavefunction to checkpoint. More...
 
double get_variable (const std::string key)
 Get and set variables dictionary. More...
 
void set_variable (const std::string key, double value)
 
std::map< std::string, double > variables (void)
 
SharedMatrix get_array (const std::string key)
 Get and set arrays dictionary. More...
 
void set_array (const std::string key, SharedMatrix value)
 
std::map< std::string,
SharedMatrix
arrays (void)
 

Protected Member Functions

void mem_release ()
 
void get_moinfo ()
 
void title ()
 
void title_grad ()
 
void lambda_title ()
 
void pt_title ()
 
void pat_title ()
 
void pdm_title ()
 
void ref_energy ()
 
void mp2_energy ()
 
void scs_mp2_energy ()
 
void mp2_direct ()
 
void t1_1st_sc ()
 
void t2_1st_sc ()
 
void t2_1st_gen ()
 
void t2_1st_scs_sc ()
 
void t2_1st_scs_gen ()
 
void Fint_zero ()
 
void fock ()
 
void separable_tpdm ()
 
void sep_tpdm_cc ()
 
void combine_ref_sep_tpdm ()
 
void tpdm_tilde ()
 
void back_trans ()
 
void tpdm_tilde_cc ()
 
void back_trans_cc ()
 
void dfgrad ()
 
void oei_grad ()
 
void tei_grad_ref ()
 
void tei_grad_corr ()
 
void gfock_oo ()
 
void gfock_vo ()
 
void gfock_ov ()
 
void gfock_vv ()
 
void gftilde_vv ()
 
void gfock_cc_oo ()
 
void gfock_cc_vo ()
 
void gfock_cc_ov ()
 
void gfock_cc_vv ()
 
void idp ()
 
void idp2 ()
 
void idp_hf ()
 
void mograd ()
 
void occ_iterations ()
 
void kappa_orb_resp ()
 
void kappa_orb_resp_pcg ()
 
void orb_resp_pcg_rhf ()
 
void orb_resp_pcg_uhf ()
 
void kappa_diag_hess ()
 
void kappa_qchf ()
 
void update_mo ()
 
void update_hfmo ()
 
void semi_canonic ()
 
void canonic ()
 
void diagonal_mohess_vo ()
 
void diagonal_mohess_oo ()
 
void approx_diag_mohess_vo ()
 
void approx_diag_mohess_oo ()
 
void approx_diag_hf_mohess_vo ()
 
void approx_diag_hf_mohess_oo ()
 
void approx_diag_ekt_mohess_vo ()
 
void approx_diag_ekt_mohess_oo ()
 
void prepare4grad ()
 
void z_vector ()
 
void z_vector_pcg ()
 
void z_vector_cg ()
 
void z_vector_solver ()
 
void pcg_solver_rhf ()
 
void pcg_solver_uhf ()
 
void cg_solver ()
 
void zvec_solver_rhf ()
 
void zvec_solver_uhf ()
 
void effective_pdms ()
 
void effective_gfm ()
 
void effective_pdm_gfm ()
 
void effective_mograd ()
 
void fc_grad_terms ()
 
void z_vector_fc ()
 
void oeprop ()
 
void s2_response ()
 
void s2_lagrangian ()
 
void gwh ()
 
void qchf ()
 
void mo_coeff_blocks ()
 
void ccl_energy ()
 
void ccl_energy2 ()
 
void save_mo_to_wfn ()
 
void remove_binary_file (int fileno)
 
void diis (int dimvec, SharedTensor2d &vecs, SharedTensor2d &errvecs, SharedTensor1d &vec_new, SharedTensor1d &errvec_new)
 
void sigma_rhf (SharedTensor1d &sigma, SharedTensor1d &p_vec)
 
void sigma_uhf (SharedTensor1d &sigma_A, SharedTensor1d &sigma_B, SharedTensor1d &p_vecA, SharedTensor1d &p_vecB)
 
void sigma_orb_resp_rhf (SharedTensor1d &sigma, SharedTensor1d &p_vec)
 
void build_rhf_mohess (SharedTensor2d &Aorb_)
 
void build_uhf_mohess (SharedTensor2d &Aorb_)
 
void t2_rmp2_direct (SharedTensor2d &T)
 
void u2_rmp2_direct (SharedTensor2d &U)
 
void u2_rmp2_direct (SharedTensor2d &T, SharedTensor2d &U)
 
void t2AA_ump2_direct (SharedTensor2d &T)
 
void t2BB_ump2_direct (SharedTensor2d &T)
 
void t2AB_ump2_direct (SharedTensor2d &T)
 
void tei_ijkl_chem ()
 
void tei_ijka_chem ()
 
void tei_ijab_chem ()
 
void tei_iajb_chem ()
 
void tei_oooo_chem ()
 
void tei_ooov_chem ()
 
void tei_oovv_chem ()
 
void tei_ovov_chem ()
 
void tei_ijkl_phys ()
 
void tei_ijka_phys ()
 
void tei_ijab_phys ()
 
void tei_iajb_phys ()
 
void tei_oooo_phys ()
 
void tei_ooov_phys ()
 
void tei_oovv_phys ()
 
void tei_ovov_phys ()
 
void tei_ijkl_anti_symm ()
 
void tei_ijka_anti_symm ()
 
void tei_ijab_anti_symm ()
 
void tei_iajb_anti_symm ()
 
void tei_oooo_anti_symm ()
 
void tei_ooov_anti_symm ()
 
void tei_oovv_anti_symm ()
 
void tei_ovov_anti_symm ()
 
void tei_chem_direct (SharedTensor2d &K, SharedTensor2d &L, SharedTensor2d &M)
 
void tei_ijkl_chem_directAA (SharedTensor2d &K)
 
void tei_ijkl_chem_directBB (SharedTensor2d &K)
 
void tei_ijkl_chem_directAB (SharedTensor2d &K)
 
void tei_ijka_chem_directAA (SharedTensor2d &K)
 
void tei_ijka_chem_directBB (SharedTensor2d &K)
 
void tei_ijka_chem_directAB (SharedTensor2d &K)
 
void tei_iajk_chem_directAB (SharedTensor2d &K)
 
void tei_ijab_chem_directAA (SharedTensor2d &K)
 
void tei_ijab_chem_directBB (SharedTensor2d &K)
 
void tei_ijab_chem_directAB (SharedTensor2d &K)
 
void tei_abij_chem_directAB (SharedTensor2d &K)
 
void tei_iajb_chem_directAA (SharedTensor2d &K)
 
void tei_iajb_chem_directBB (SharedTensor2d &K)
 
void tei_iajb_chem_directAB (SharedTensor2d &K)
 
void tei_oooo_chem_directAA (SharedTensor2d &K)
 
void tei_oooo_chem_directBB (SharedTensor2d &K)
 
void tei_oooo_chem_directAB (SharedTensor2d &K)
 
void tei_ooov_chem_directAA (SharedTensor2d &K)
 
void tei_ooov_chem_directBB (SharedTensor2d &K)
 
void tei_ooov_chem_directAB (SharedTensor2d &K)
 
void tei_ovoo_chem_directAB (SharedTensor2d &K)
 
void tei_oovv_chem_directAA (SharedTensor2d &K)
 
void tei_oovv_chem_directBB (SharedTensor2d &K)
 
void tei_oovv_chem_directAB (SharedTensor2d &K)
 
void tei_vvoo_chem_directAB (SharedTensor2d &K)
 
void tei_ovov_chem_directAA (SharedTensor2d &K)
 
void tei_ovov_chem_directBB (SharedTensor2d &K)
 
void tei_ovov_chem_directAB (SharedTensor2d &K)
 
void tei_phys_direct (SharedTensor2d &I, SharedTensor2d &K, SharedTensor2d &L, SharedTensor2d &M)
 
void tei_ijkl_phys_directAA (SharedTensor2d &K)
 
void tei_ijkl_phys_directBB (SharedTensor2d &K)
 
void tei_ijkl_phys_directAB (SharedTensor2d &K)
 
void tei_ijka_phys_directAA (SharedTensor2d &K)
 
void tei_ijka_phys_directBB (SharedTensor2d &K)
 
void tei_ijka_phys_directAB (SharedTensor2d &K)
 
void tei_ijak_phys_directAB (SharedTensor2d &K)
 
void tei_ijab_phys_directAA (SharedTensor2d &K)
 
void tei_ijab_phys_directBB (SharedTensor2d &K)
 
void tei_ijab_phys_directAB (SharedTensor2d &K)
 
void tei_iajb_phys_directAA (SharedTensor2d &K)
 
void tei_iajb_phys_directBB (SharedTensor2d &K)
 
void tei_iajb_phys_directAB (SharedTensor2d &K)
 
void tei_aibj_phys_directAB (SharedTensor2d &K)
 
void tei_oooo_phys_directAA (SharedTensor2d &K)
 
void tei_oooo_phys_directBB (SharedTensor2d &K)
 
void tei_oooo_phys_directAB (SharedTensor2d &K)
 
void tei_ooov_phys_directAA (SharedTensor2d &K)
 
void tei_ooov_phys_directBB (SharedTensor2d &K)
 
void tei_ooov_phys_directAB (SharedTensor2d &K)
 
void tei_oovo_phys_directAB (SharedTensor2d &K)
 
void tei_oovv_phys_directAA (SharedTensor2d &K)
 
void tei_oovv_phys_directBB (SharedTensor2d &K)
 
void tei_oovv_phys_directAB (SharedTensor2d &K)
 
void tei_ovov_phys_directAA (SharedTensor2d &K)
 
void tei_ovov_phys_directBB (SharedTensor2d &K)
 
void tei_ovov_phys_directAB (SharedTensor2d &K)
 
void tei_vovo_phys_directAB (SharedTensor2d &K)
 
void tei_pqrs_anti_symm_direct (SharedTensor2d &K, SharedTensor2d &L)
 
void tei_pqrs2_anti_symm_direct (SharedTensor2d &K, SharedTensor2d &L)
 
void tei_pqrs3_anti_symm_direct (SharedTensor2d &K, SharedTensor2d &L, SharedTensor2d &M)
 
void tei_cs1_anti_symm_direct (SharedTensor2d &I, SharedTensor2d &J, SharedTensor2d &K)
 
void tei_cs2_anti_symm_direct (SharedTensor2d &I, SharedTensor2d &J, SharedTensor2d &K)
 
void tei_cs3_anti_symm_direct (SharedTensor2d &I, SharedTensor2d &J, SharedTensor2d &K)
 
void tei_cs4_anti_symm_direct (SharedTensor2d &I, SharedTensor2d &J, SharedTensor2d &K)
 
void tei_oooo_chem_ref ()
 
void tei_ooov_chem_ref ()
 
void tei_oovv_chem_ref ()
 
void tei_ovov_chem_ref ()
 
void tei_oooo_phys_ref ()
 
void tei_ooov_phys_ref ()
 
void tei_oovv_phys_ref ()
 
void tei_ovov_phys_ref ()
 
void tei_oooo_anti_symm_ref ()
 
void tei_ooov_anti_symm_ref ()
 
void tei_oovv_anti_symm_ref ()
 
void tei_ovov_anti_symm_ref ()
 
void tei_oooo_chem_ref_directAA (SharedTensor2d &K)
 
void tei_oooo_chem_ref_directBB (SharedTensor2d &K)
 
void tei_oooo_chem_ref_directAB (SharedTensor2d &K)
 
void tei_ooov_chem_ref_directAA (SharedTensor2d &K)
 
void tei_ooov_chem_ref_directBB (SharedTensor2d &K)
 
void tei_ooov_chem_ref_directAB (SharedTensor2d &K)
 
void tei_ovoo_chem_ref_directAB (SharedTensor2d &K)
 
void tei_oovv_chem_ref_directAA (SharedTensor2d &K)
 
void tei_oovv_chem_ref_directBB (SharedTensor2d &K)
 
void tei_oovv_chem_ref_directAB (SharedTensor2d &K)
 
void tei_vvoo_chem_ref_directAB (SharedTensor2d &K)
 
void tei_ovov_chem_ref_directAA (SharedTensor2d &K)
 
void tei_ovov_chem_ref_directBB (SharedTensor2d &K)
 
void tei_ovov_chem_ref_directAB (SharedTensor2d &K)
 
void tei_vovo_chem_ref_directAA (SharedTensor2d &K)
 
void tei_vovo_chem_ref_directBB (SharedTensor2d &K)
 
void tei_vovo_chem_ref_directAB (SharedTensor2d &K)
 
void tei_oooo_phys_ref_directAA (SharedTensor2d &K)
 
void tei_oooo_phys_ref_directBB (SharedTensor2d &K)
 
void tei_oooo_phys_ref_directAB (SharedTensor2d &K)
 
void tei_ooov_phys_ref_directAA (SharedTensor2d &K)
 
void tei_ooov_phys_ref_directBB (SharedTensor2d &K)
 
void tei_ooov_phys_ref_directAB (SharedTensor2d &K)
 
void tei_oovo_phys_ref_directAB (SharedTensor2d &K)
 
void tei_oovv_phys_ref_directAA (SharedTensor2d &K)
 
void tei_oovv_phys_ref_directBB (SharedTensor2d &K)
 
void tei_oovv_phys_ref_directAB (SharedTensor2d &K)
 
void tei_ovov_phys_ref_directAA (SharedTensor2d &K)
 
void tei_ovov_phys_ref_directBB (SharedTensor2d &K)
 
void tei_ovov_phys_ref_directAB (SharedTensor2d &K)
 
void tei_vovo_phys_ref_directAB (SharedTensor2d &K)
 
void df ()
 
void df_corr ()
 
void df_ref ()
 
void trans_corr ()
 
void trans_ref ()
 
void trans_mp2 ()
 
void formJ (std::shared_ptr< BasisSet > auxiliary_, std::shared_ptr< BasisSet > zero)
 
void formJ_ref (std::shared_ptr< BasisSet > auxiliary_, std::shared_ptr< BasisSet > zero)
 
void b_so (std::shared_ptr< BasisSet > primary_, std::shared_ptr< BasisSet > auxiliary_, std::shared_ptr< BasisSet > zero)
 
void b_so_ref (std::shared_ptr< BasisSet > primary_, std::shared_ptr< BasisSet > auxiliary_, std::shared_ptr< BasisSet > zero)
 
void b_oo ()
 
void b_ov ()
 
void b_vv ()
 
void b_ij ()
 
void b_ia ()
 
void b_ab ()
 
void c_oo ()
 
void c_ov ()
 
void c_vv ()
 
void c_ij ()
 
void c_ia ()
 
void c_ab ()
 
void b_oo_ref ()
 
void b_ov_ref ()
 
void b_vv_ref ()
 
void c_oo_ref ()
 
void c_ov_ref ()
 
void c_vv_ref ()
 
void trans_oei ()
 
void pair_index ()
 
void fock_so ()
 
void ref_grad ()
 
void b_so_non_zero ()
 
void cd_ints ()
 
void trans_cd ()
 
void trans_cd_mp2 ()
 
void b_oo_cd ()
 
void b_ov_cd ()
 
void b_vv_cd ()
 
void b_ij_cd ()
 
void b_ia_cd ()
 
void b_ab_cd ()
 
void b_so_non_zero_cd ()
 
void cd_aob_cints ()
 
void cd_aob_xints ()
 
void cd_abcd_cints ()
 
void cd_abcd_xints ()
 
void ldl_abcd_ints ()
 
void ldl_pqrs_ints (int dim1, int dim2, SharedTensor2d &bQ)
 
void omp2_manager ()
 
void mp2_manager ()
 
void cd_omp2_manager ()
 
void cd_mp2_manager ()
 
void omp2_opdm ()
 
void omp2_tpdm ()
 
void mp2l_energy ()
 
void omp3_manager ()
 
void mp3_manager ()
 
void omp3_manager_cd ()
 
void mp3_manager_cd ()
 
void omp3_opdm ()
 
void omp3_tpdm ()
 
void t2_2nd_sc ()
 
void t2_2nd_gen ()
 
void mp3_WmnijT2 ()
 
void mp3_WmbejT2 ()
 
void mp3_WabefT2 ()
 
void mp3_WmnijT2AA ()
 
void mp3_WmnijT2BB ()
 
void mp3_WmnijT2AB ()
 
void mp3_WmbejT2AA ()
 
void mp3_WmbejT2BB ()
 
void mp3_WmbejT2AB ()
 
void mp3_WabefT2AA ()
 
void mp3_WabefT2BB ()
 
void mp3_WabefT2AB ()
 
void mp3_pdm_3index_intr ()
 
void mp3_t2_1st_sc ()
 
void mp3_t2_1st_gen ()
 
void mp3l_energy ()
 
void omp2_5_manager ()
 
void mp2_5_manager ()
 
void omp2_5_manager_cd ()
 
void mp2_5_manager_cd ()
 
void olccd_manager ()
 
void lccd_manager ()
 
void olccd_manager_cd ()
 
void lccd_manager_cd ()
 
void olccd_tpdm ()
 
void lccd_iterations ()
 
void lccd_t2_1st_sc ()
 
void lccd_t2_amps ()
 
void lccd_WmnijT2 ()
 
void lccd_WmbejT2 ()
 
void lccd_WabefT2 ()
 
void lccd_WmnijT2AA ()
 
void lccd_WmnijT2BB ()
 
void lccd_WmnijT2AB ()
 
void lccd_WmbejT2AA ()
 
void lccd_WmbejT2BB ()
 
void lccd_WmbejT2AB ()
 
void lccd_WabefT2AA ()
 
void lccd_WabefT2BB ()
 
void lccd_WabefT2AB ()
 
void lccd_pdm_3index_intr ()
 
void lccdl_energy ()
 
void ccsd_manager ()
 
void ccsd_manager_cd ()
 
void ccsd_mp2 ()
 
void ccsd_iterations ()
 
void ccsd_3index_intr ()
 
void ccsd_F_intr ()
 
void ccsd_WmnijT2 ()
 
void ccsd_WijamT2 ()
 
void ccsd_WijamT2_high_mem ()
 
void ccsd_WmbejT2 ()
 
void ccsd_WabefT2 ()
 
void ccsd_Wabef2T2 ()
 
void ccsd_WabefT2_high_mem ()
 
void ccsd_WabefT2_ao_basis ()
 
void ccsd_WabefT2_ldl ()
 
void ccsd_WabefT2_cd ()
 
void ccsd_t1_amps ()
 
void ccsd_t2_amps ()
 
void ccsd_energy ()
 
void ccsd_u2_amps (SharedTensor2d &U, SharedTensor2d &T)
 
void ccsd_u2_amps2 (SharedTensor2d &U, SharedTensor2d &T)
 
void ccsd_t2_prime_amps (SharedTensor2d &U, SharedTensor2d &T)
 
void ccsd_t2_prime_amps2 (SharedTensor2d &U, SharedTensor2d &T)
 
void ccsd_tau_amps (SharedTensor2d &U, SharedTensor2d &T)
 
void ccsd_tau_tilde_amps (SharedTensor2d &U, SharedTensor2d &T)
 
void ccsd_mp2_low ()
 
void ccsd_iterations_low ()
 
void ccsd_3index_intr_low ()
 
void ccsd_F_intr_low ()
 
void ccsd_WmnijT2_low ()
 
void ccsd_WijamT2_low ()
 
void ccsd_WmbejT2_low ()
 
void ccsd_WabefT2_low ()
 
void ccsd_Wabef2T2_low ()
 
void ccsd_t1_amps_low ()
 
void ccsd_t2_amps_low ()
 
void ccsdl_l1_amps ()
 
void ccsdl_l2_amps ()
 
void ccsdl_iterations ()
 
void ccsdl_3index_intr ()
 
void ccsdl_Wmbej ()
 
void ccsdl_Wmbje ()
 
void ccsdl_Wmnie ()
 
void ccsdl_Wmbij ()
 
void ccsdl_Wmnij ()
 
void ccsdl_WmbejL2 ()
 
void ccsdl_VmnijL2 ()
 
void ccsdl_WijmnL2 ()
 
void ccsdl_WabefL2 ()
 
void ccsdl_WabefL2_high_mem ()
 
void ccsdl_Wmnie_direct (SharedTensor2d &W)
 
void ccsdl_tau_amps (SharedTensor2d &U, SharedTensor2d &T)
 
void ccsdl_LijmeL2_high_mem ()
 
void ccsd_pdm_3index_intr ()
 
void ccsd_pdm_yQia ()
 
void ccsd_opdm ()
 
void ccsd_tpdm ()
 
void ccsd_canonic_triples ()
 
void ccsd_canonic_triples_hm ()
 
void ccsd_canonic_triples_disk ()
 
void ccsd_t_manager ()
 
void ccsd_t_manager_cd ()
 
void ccsdl_canonic_triples_disk ()
 
void ccsdl_t_manager ()
 
void ccsdl_t_manager_cd ()
 
void ccd_manager ()
 
void ccd_manager_cd ()
 
void ccd_mp2 ()
 
void ccd_iterations ()
 
void ccd_3index_intr ()
 
void ccd_F_intr ()
 
void ccd_WmnijT2 ()
 
void ccd_WmbejT2 ()
 
void ccd_WabefT2 ()
 
void ccd_WabefT2_high_mem ()
 
void ccd_WabefT2_ldl ()
 
void ccd_t2_amps ()
 
void ccd_mp2_low ()
 
void ccd_iterations_low ()
 
void ccd_3index_intr_low ()
 
void ccd_F_intr_low ()
 
void ccd_WmnijT2_low ()
 
void ccd_WmbejT2_low ()
 
void ccd_WabefT2_low ()
 
void ccd_t2_amps_low ()
 
void ccdl_l2_amps ()
 
void ccdl_iterations ()
 
void ccdl_3index_intr ()
 
void ccdl_Wmbej ()
 
void ccdl_Wmbje ()
 
void ccdl_Wmnij ()
 
void ccdl_WmbejL2 ()
 
void ccdl_VmnijL2 ()
 
void ccdl_WijmnL2 ()
 
void ccdl_WabefL2 ()
 
void ccd_pdm_3index_intr ()
 
void ccd_pdm_yQia ()
 
void ccd_opdm ()
 
void ccd_tpdm ()
 
void qchf_manager ()
 
int so_pair_idx (int i, int j)
 
int mo_pair_idx (int i, int j)
 
int oo_pair_idxAA (int i, int j)
 
int ij_pair_idxAA (int i, int j)
 
int vv_pair_idxAA (int i, int j)
 
int ab_pair_idxAA (int i, int j)
 
int ov_pair_idxAA (int i, int j)
 
int ia_pair_idxAA (int i, int j)
 
int vo_pair_idxAA (int i, int j)
 
int ai_pair_idxAA (int i, int j)
 
int get_rotation_block (string rotblock)
 
- Protected Member Functions inherited from psi::Wavefunction
SharedMatrix C_subset_helper (SharedMatrix C, const Dimension &noccpi, SharedVector epsilon, const std::string &basis, const std::string &subset)
 Helpers for C/D/epsilon transformers. More...
 
SharedMatrix F_subset_helper (SharedMatrix F, SharedMatrix C, const std::string &basis)
 
SharedVector epsilon_subset_helper (SharedVector epsilon, const Dimension &noccpi, const std::string &basis, const std::string &subset)
 
std::vector< std::vector< int > > subset_occupation (const Dimension &noccpi, const std::string &subset)
 

Protected Attributes

std::shared_ptr< DIISManagerccsdDiisManager
 
std::shared_ptr< DIISManagerccsdDiisManagerAA
 
std::shared_ptr< DIISManagerccsdDiisManagerBB
 
std::shared_ptr< DIISManagerccsdDiisManagerAB
 
std::shared_ptr< DIISManagerccsdlDiisManager
 
std::map< std::string,
SharedMatrix
gradients
 
std::vector< std::string > gradient_terms
 
int natom
 
int nmo
 
int nao
 
int nao_nz
 
int ndf_nz
 
int nso
 
int noccA
 
int noccB
 
int nvirA
 
int nvirB
 
int naoccA
 
int naoccB
 
int namo
 
int navirA
 
int navirB
 
int nirreps
 
int nshell
 
int nfrzc
 
int nfrzv
 
int npop
 
int dimtei
 
int ntri
 
int ntri_so
 
int ntri_ijAA
 
int ntri_ijBB
 
int ntri_abAA
 
int ntri_abBB
 
int ntri_anti_ijAA
 
int ntri_anti_ijBB
 
int ntri_anti_abAA
 
int ntri_anti_abBB
 
int nQ
 
int nQ_ref
 
int nQ_cd
 
int nso2_
 
int naocc2AA
 
int naocc2AB
 
int naocc2BB
 
int navir2AA
 
int navir2AB
 
int navir2BB
 
int navoAA
 
int navoAB
 
int navoBA
 
int navoBB
 
int nvoAA
 
int nvoAB
 
int nvoBA
 
int nvoBB
 
int nocc2AA
 
int nocc2AB
 
int nocc2BB
 
int nvir2AA
 
int nvir2AB
 
int nvir2BB
 
int nidpA
 
int nidpB
 
int nidp
 
int nidp_tot
 
int idp_returnA
 
int idp_returnB
 
int nvar
 
int pcg_conver
 
int exp_cutoff
 
int exp_int_cutoff
 
int multp
 
int charge
 
int print_
 
int conver
 
int cc_maxiter
 
int mo_maxiter
 
int pcg_maxiter
 
int num_vecs
 
int do_diis_
 
int itr_diis
 
int itr_occ
 
int itr_pcg
 
int time4grad
 
int cc_maxdiis_
 
int cc_mindiis_
 
int trans_ab
 
int mo_optimized
 
int orbs_already_opt
 
int orbs_already_sc
 
int nincore_amp
 
ULI memory
 
double memory_mb
 
double cost_ampAA
 
double cost_ampBB
 
double cost_ampAB
 
double cost_amp
 
double cost_df
 
double cost_3amp
 
double cost_4amp
 
double cost_5amp
 
double cost_ppl_hm
 
double cost_triples_iabc
 
double Enuc
 
double Eelec
 
double Escf
 
double Eref
 
double Etotal
 
double Emp2
 
double Emp2_t1
 
double Emp2BB
 
double Emp2AA
 
double Emp2AB
 
double Emp2L
 
double Emp2L_old
 
double Ecorr
 
double EcorrL
 
double EccL
 
double Ecc_rdm
 
double Escsmp2
 
double Escsmp2BB
 
double Escsmp2AA
 
double Escsmp2AB
 
double Esosmp2AB
 
double Esosmp2
 
double Escsnmp2
 
double Escsnmp2AA
 
double Escsnmp2BB
 
double Escsnmp2AB
 
double DE
 
double cutoff
 
double int_cutoff_
 
double tol_Eod
 
double tol_grad
 
double tol_t2
 
double tol_pcg
 
double tol_ldl
 
double step_max
 
double mograd_max
 
double biggest_mograd
 
double biggest_mogradA
 
double biggest_mogradB
 
double biggest_kappa
 
double biggest_kappaA
 
double biggest_kappaB
 
double lshift_parameter
 
double os_scale
 
double ss_scale
 
double sos_scale
 
double sos_scale2
 
double e3_scale
 
double rms_t2
 
double rms_t2AA
 
double rms_t2AB
 
double rms_t2BB
 
double rms_l2
 
double mu_ls
 
double sc_ls
 
double rms_wog
 
double rms_wogA
 
double rms_wogB
 
double rms_kappa
 
double rms_kappaA
 
double rms_kappaB
 
double msd_oo_scale
 
double reg_param
 
double s2_resp
 
double s2_proj
 
double s2_lag
 
double s2_ref
 
double Emp3
 
double Emp3BB
 
double Emp3AA
 
double Emp3AB
 
double Emp3L
 
double Emp3L_old
 
double Escsmp3BB
 
double Escsmp3AA
 
double Escsmp3AB
 
double Escsmp3
 
double Esosmp3AB
 
double Esosmp3
 
double Elccd
 
double Elccd_old
 
double ElccdAA
 
double ElccdBB
 
double ElccdAB
 
double ElccdL
 
double ElccdL_old
 
double Eccsd
 
double Eccsd_old
 
double EccsdAA
 
double EccsdBB
 
double EccsdAB
 
double rms_t1
 
double rms_t1A
 
double rms_t1B
 
double EccsdL_old
 
double EccsdL
 
double EccsdLAA
 
double EccsdLBB
 
double EccsdLAB
 
double Eccsd_t
 
double E_t
 
double Eccsd_at
 
double E_at
 
double Eccd
 
double Eccd_old
 
double EccdAA
 
double EccdBB
 
double EccdAB
 
double EccdL_old
 
double EccdL
 
double EccdLAA
 
double EccdLBB
 
double EccdLAB
 
string wfn
 
string reference
 
string reference_
 
string jobtype
 
string dertype
 
string basis
 
string level_shift
 
string lineq
 
string orth_type
 
string natorb
 
string semicanonic
 
string opt_method
 
string hess_type
 
string occ_orb_energy
 
string do_scs
 
string do_sos
 
string scs_type_
 
string sos_type_
 
string wfn_type_
 
string orb_resp_solver_
 
string pcg_beta_type_
 
string ekt_ip_
 
string orb_opt_
 
string rotation_blocks
 
string conv_tei_type
 
string regularization
 
string do_cd
 
string read_scf_3index
 
string freeze_core_
 
string oeprop_
 
string comput_s2_
 
string mp2_amp_type_
 
string guess_type_
 
string qchf_
 
string cc_lambda_
 
string Wabef_type_
 
string triples_iabc_type_
 
bool df_ints_incore
 
bool t2_incore
 
bool do_ppl_hm
 
bool do_triples_hm
 
double ** C_pitzerA
 
double ** C_pitzerB
 
double ** J_mhalf
 
SharedTensor2d CmoA
 
SharedTensor2d CmoB
 
SharedTensor2d Cmo_refA
 
SharedTensor2d Cmo_refB
 
SharedTensor2d CaoccA
 
SharedTensor2d CaoccB
 
SharedTensor2d CavirA
 
SharedTensor2d CavirB
 
SharedTensor2d CoccA
 
SharedTensor2d CoccB
 
SharedTensor2d CvirA
 
SharedTensor2d CvirB
 
SharedTensor2d HmoA
 
SharedTensor2d HmoB
 
SharedTensor2d FockA
 
SharedTensor2d FockB
 
SharedTensor2d Hso
 
SharedTensor2d Sso
 
SharedTensor2d Dso
 
SharedTensor2d DsoA
 
SharedTensor2d FsoA
 
SharedTensor2d FsoB
 
SharedTensor2d Wso
 
SharedTensor2d DQmatA
 
SharedTensor2d HooA
 
SharedTensor2d HooB
 
SharedTensor2d HovA
 
SharedTensor2d HovB
 
SharedTensor2d HvoA
 
SharedTensor2d HvoB
 
SharedTensor2d HvvA
 
SharedTensor2d HvvB
 
SharedTensor2d FooA
 
SharedTensor2d FooB
 
SharedTensor2d FovA
 
SharedTensor2d FovB
 
SharedTensor2d FvoA
 
SharedTensor2d FvoB
 
SharedTensor2d FvvA
 
SharedTensor2d FvvB
 
SharedTensor1d eigooA
 
SharedTensor1d eigooB
 
SharedTensor1d eigvvA
 
SharedTensor1d eigvvB
 
SharedTensor1d eps_orbA
 
SharedTensor1d eps_orbB
 
SharedTensor2d Jmhalf
 
SharedTensor2d bQso
 
SharedTensor2d bQnoA
 
SharedTensor2d bQnoB
 
SharedTensor2d bQnvA
 
SharedTensor2d bQnvB
 
SharedTensor2d bQooA
 
SharedTensor2d bQooB
 
SharedTensor2d bQovA
 
SharedTensor2d bQovB
 
SharedTensor2d bQvvA
 
SharedTensor2d bQvvB
 
SharedTensor2d bQijA
 
SharedTensor2d bQijB
 
SharedTensor2d bQiaA
 
SharedTensor2d bQiaB
 
SharedTensor2d bQabA
 
SharedTensor2d bQabB
 
SharedTensor2d cQso
 
SharedTensor2d cQnoA
 
SharedTensor2d cQnoB
 
SharedTensor2d cQnvA
 
SharedTensor2d cQnvB
 
SharedTensor2d cQooA
 
SharedTensor2d cQooB
 
SharedTensor2d cQovA
 
SharedTensor2d cQovB
 
SharedTensor2d cQvvA
 
SharedTensor2d cQvvB
 
SharedTensor2d cQijA
 
SharedTensor2d cQijB
 
SharedTensor2d cQiaA
 
SharedTensor2d cQiaB
 
SharedTensor2d cQabA
 
SharedTensor2d cQabB
 
SharedTensor2d G1c_ij
 
SharedTensor2d G1c_ab
 
SharedTensor2d G1c_oo
 
SharedTensor2d G1c_ov
 
SharedTensor2d G1c_vo
 
SharedTensor2d G1c_vv
 
SharedTensor2d G1c
 
SharedTensor2d G1
 
SharedTensor2d G1ao
 
SharedTensor2d G1c_ijA
 
SharedTensor2d G1c_ijB
 
SharedTensor2d G1c_abA
 
SharedTensor2d G1c_abB
 
SharedTensor2d G1c_ooA
 
SharedTensor2d G1c_ooB
 
SharedTensor2d G1c_ovA
 
SharedTensor2d G1c_ovB
 
SharedTensor2d G1c_voA
 
SharedTensor2d G1c_voB
 
SharedTensor2d G1c_vvA
 
SharedTensor2d G1c_vvB
 
SharedTensor2d G1cA
 
SharedTensor2d G1cB
 
SharedTensor2d G1A
 
SharedTensor2d G1B
 
SharedTensor2d GijA
 
SharedTensor2d GijB
 
SharedTensor2d GabA
 
SharedTensor2d GabB
 
SharedTensor2d GiaA
 
SharedTensor2d GiaB
 
SharedTensor2d GaiA
 
SharedTensor2d GaiB
 
SharedTensor2d GtijA
 
SharedTensor2d GtijB
 
SharedTensor2d GtabA
 
SharedTensor2d GtabB
 
SharedTensor2d G2c_ij
 
SharedTensor2d G2c_ia
 
SharedTensor2d G2c_ab
 
SharedTensor2d G2c_oo
 
SharedTensor2d G2c_ov
 
SharedTensor2d G2c_vo
 
SharedTensor2d G2c_vv
 
SharedTensor2d G2c
 
SharedTensor2d G2c_ijA
 
SharedTensor2d G2c_ijB
 
SharedTensor2d G2c_iaA
 
SharedTensor2d G2c_iaB
 
SharedTensor2d G2c_abA
 
SharedTensor2d G2c_abB
 
SharedTensor2d G2c_ooA
 
SharedTensor2d G2c_ooB
 
SharedTensor2d G2c_ovA
 
SharedTensor2d G2c_ovB
 
SharedTensor2d G2c_voA
 
SharedTensor2d G2c_voB
 
SharedTensor2d G2c_vvA
 
SharedTensor2d G2c_vvB
 
SharedTensor2d G2cA
 
SharedTensor2d G2cB
 
SharedTensor1d Jc
 
SharedTensor1d g1Q
 
SharedTensor1d g1Qc
 
SharedTensor1d g1Qp
 
SharedTensor1d g1Qt
 
SharedTensor1d g1Qt2
 
SharedTensor2d GF
 
SharedTensor2d GFao
 
SharedTensor2d GFA
 
SharedTensor2d GFB
 
SharedTensor2d GFoo
 
SharedTensor2d GFov
 
SharedTensor2d GFvo
 
SharedTensor2d GFvv
 
SharedTensor2d GFooA
 
SharedTensor2d GFooB
 
SharedTensor2d GFovA
 
SharedTensor2d GFovB
 
SharedTensor2d GFvoA
 
SharedTensor2d GFvoB
 
SharedTensor2d GFvvA
 
SharedTensor2d GFvvB
 
SharedTensor2d GFtvv
 
SharedTensor2d GFtvvA
 
SharedTensor2d GFtvvB
 
SharedTensor2d Worb
 
SharedTensor2d WorbA
 
SharedTensor2d WorbB
 
SharedTensor2d Aorb
 
SharedTensor2d AorbAA
 
SharedTensor2d AorbAB
 
SharedTensor2d AorbBB
 
SharedTensor2d Aaibj
 
SharedTensor2d Aaijk
 
SharedTensor2d Aijkl
 
SharedTensor2d Aoo
 
SharedTensor2d Avo
 
SharedTensor2d AooA
 
SharedTensor2d AooB
 
SharedTensor2d AvoA
 
SharedTensor2d AvoB
 
SharedTensor2d ZvoA
 
SharedTensor2d ZvoB
 
SharedTensor2d ZovA
 
SharedTensor2d ZovB
 
SharedTensor2d ZklA
 
SharedTensor2d ZklB
 
SharedTensor2d ZlkA
 
SharedTensor2d ZlkB
 
SharedTensor2d WvoA
 
SharedTensor2d WvoB
 
SharedTensor2d UorbA
 
SharedTensor2d UorbB
 
SharedTensor2d KorbA
 
SharedTensor2d KorbB
 
SharedTensor2d KsqrA
 
SharedTensor2d KsqrB
 
SharedTensor1d wog
 
SharedTensor1d wogA
 
SharedTensor1d wogB
 
SharedTensor1d wog_intA
 
SharedTensor1d wog_intB
 
SharedTensor1d kappa
 
SharedTensor1d kappaA
 
SharedTensor1d kappaB
 
SharedTensor1d kappa_barA
 
SharedTensor1d kappa_barB
 
SharedTensor1d kappa_newA
 
SharedTensor1d kappa_newB
 
SharedTensor1d zvector
 
SharedTensor1d zvectorA
 
SharedTensor1d zvectorB
 
SharedTensor1d zvec_newA
 
SharedTensor1d zvec_newB
 
SharedTensor1d zvec_new
 
SharedTensor1d Wvo_vecA
 
SharedTensor1d r_pcgA
 
SharedTensor1d r_pcgB
 
SharedTensor1d r_pcg
 
SharedTensor1d z_pcgA
 
SharedTensor1d z_pcgB
 
SharedTensor1d z_pcg
 
SharedTensor1d p_pcgA
 
SharedTensor1d p_pcgB
 
SharedTensor1d p_pcg
 
SharedTensor1d sigma_pcgA
 
SharedTensor1d sigma_pcgB
 
SharedTensor1d sigma_pcg
 
SharedTensor1d Minv_pcgA
 
SharedTensor1d Minv_pcgB
 
SharedTensor1d Minv_pcg
 
SharedTensor1d r_pcg_newA
 
SharedTensor1d r_pcg_newB
 
SharedTensor1d r_pcg_new
 
SharedTensor1d z_pcg_newA
 
SharedTensor1d z_pcg_newB
 
SharedTensor1d z_pcg_new
 
SharedTensor1d p_pcg_newA
 
SharedTensor1d p_pcg_newB
 
SharedTensor1d p_pcg_new
 
SharedTensor1d dr_pcgA
 
SharedTensor1d dr_pcgB
 
SharedTensor1d dr_pcg
 
SharedTensor1d residualA
 
SharedTensor1d residualB
 
SharedTensor1d residual
 
SharedTensor1i idprowA
 
SharedTensor1i idprowB
 
SharedTensor1i idpcolA
 
SharedTensor1i idpcolB
 
SharedTensor2d vecsA
 
SharedTensor2d vecsB
 
SharedTensor2d errvecsA
 
SharedTensor2d errvecsB
 
SharedTensor2d gQso
 
SharedTensor2d gQso_ref
 
SharedTensor2d gQoo
 
SharedTensor2d gQoo_ref
 
SharedTensor2d gQon_ref
 
SharedTensor2d Gaux
 
SharedTensor2d Gaux_ref
 
SharedTensor2d dQso
 
SharedTensor2d t2_1
 
SharedTensor2d t2p_1
 
SharedTensor2d u2_1
 
SharedTensor2d u2p_1
 
SharedTensor2d t2p_1new
 
SharedTensor2d t2
 
SharedTensor2d t2new
 
SharedTensor2d l2
 
SharedTensor2d l2new
 
SharedTensor2d t2_1AA
 
SharedTensor2d t2_1AB
 
SharedTensor2d t2_1BB
 
SharedTensor2d t2_1newAA
 
SharedTensor2d t2_1newAB
 
SharedTensor2d t2_1newBB
 
SharedTensor2d t1A
 
SharedTensor2d t1B
 
SharedTensor2d t1newA
 
SharedTensor2d t1newB
 
SharedTensor1d T1c
 
SharedTensor1d L1c
 
SharedTensor2d l1A
 
SharedTensor2d l1B
 
SharedTensor2d l1newA
 
SharedTensor2d l1newB
 
SharedTensor1d gQ
 
SharedTensor1d gQp
 
SharedTensor1d gQt
 
SharedTensor2d FijA
 
SharedTensor2d FijB
 
SharedTensor2d FabA
 
SharedTensor2d FabB
 
SharedTensor2d FiaA
 
SharedTensor2d FiaB
 
SharedTensor2d FtijA
 
SharedTensor2d FtijB
 
SharedTensor2d FtabA
 
SharedTensor2d FtabB
 
SharedTensor2d uQia
 
SharedTensor2d JijklAA
 
SharedTensor2d JijklAB
 
SharedTensor2d JijklBB
 
SharedTensor2d JijkaAA
 
SharedTensor2d JijkaAB
 
SharedTensor2d JijkaBB
 
SharedTensor2d JijabAA
 
SharedTensor2d JijabAB
 
SharedTensor2d JijabBB
 
SharedTensor2d JiajbAA
 
SharedTensor2d JiajbAB
 
SharedTensor2d JiajbBB
 
SharedTensor2d JiajkAB
 
SharedTensor2d JabijAB
 
SharedTensor2d JooooAA
 
SharedTensor2d JooooAB
 
SharedTensor2d JooooBB
 
SharedTensor2d JooovAA
 
SharedTensor2d JooovAB
 
SharedTensor2d JooovBB
 
SharedTensor2d JoovvAA
 
SharedTensor2d JoovvAB
 
SharedTensor2d JoovvBB
 
SharedTensor2d JovovAA
 
SharedTensor2d JovovBB
 
SharedTensor2d JovovAB
 
SharedTensor2d JovooAB
 
SharedTensor2d JvvooAB
 
SharedTensor2d IijklAA
 
SharedTensor2d IijklAB
 
SharedTensor2d IijklBB
 
SharedTensor2d IijkaAA
 
SharedTensor2d IijkaAB
 
SharedTensor2d IijkaBB
 
SharedTensor2d IijabAA
 
SharedTensor2d IijabAB
 
SharedTensor2d IijabBB
 
SharedTensor2d IiajbAA
 
SharedTensor2d IiajbAB
 
SharedTensor2d IiajbBB
 
SharedTensor2d IijakAB
 
SharedTensor2d IaibjAB
 
SharedTensor2d IooooAA
 
SharedTensor2d IooooAB
 
SharedTensor2d IooooBB
 
SharedTensor2d IooovAA
 
SharedTensor2d IooovAB
 
SharedTensor2d IooovBB
 
SharedTensor2d IoovvAA
 
SharedTensor2d IoovvAB
 
SharedTensor2d IoovvBB
 
SharedTensor2d IovovAA
 
SharedTensor2d IovovAB
 
SharedTensor2d IovovBB
 
SharedTensor2d IoovoAB
 
SharedTensor2d IvovoAB
 
SharedTensor2d AIijklAA
 
SharedTensor2d AIijklBB
 
SharedTensor2d AIijkaAA
 
SharedTensor2d AIijkaBB
 
SharedTensor2d AIijabAA
 
SharedTensor2d AIijabBB
 
SharedTensor2d AIiajbAA
 
SharedTensor2d AIiajbBB
 
SharedTensor2d AIooooAA
 
SharedTensor2d AIooooBB
 
SharedTensor2d AIooovAA
 
SharedTensor2d AIooovBB
 
SharedTensor2d AIoovvAA
 
SharedTensor2d AIoovvBB
 
SharedTensor2d AIovovAA
 
SharedTensor2d AIovovBB
 
SharedTensor1d DQvecA
 
SharedTensor1d dQ
 
SharedTensor2i so_idx
 
SharedTensor2i ij_idxAA
 
SharedTensor2i ij_idxAB
 
SharedTensor2i ij_idxBA
 
SharedTensor2i ij_idxBB
 
SharedTensor2i ia_idxAA
 
SharedTensor2i ia_idxAB
 
SharedTensor2i ia_idxBA
 
SharedTensor2i ia_idxBB
 
SharedTensor2i ai_idxAA
 
SharedTensor2i ai_idxAB
 
SharedTensor2i ai_idxBA
 
SharedTensor2i ai_idxBB
 
SharedTensor2i ab_idxAA
 
SharedTensor2i ab_idxAB
 
SharedTensor2i ab_idxBA
 
SharedTensor2i ab_idxBB
 
SharedTensor2i oo_idxAA
 
SharedTensor2i oo_idxAB
 
SharedTensor2i oo_idxBB
 
SharedTensor2i ov_idxAA
 
SharedTensor2i ov_idxAB
 
SharedTensor2i ov_idxBB
 
SharedTensor2i vo_idxAA
 
SharedTensor2i vo_idxAB
 
SharedTensor2i vo_idxBB
 
SharedTensor2i vv_idxAA
 
SharedTensor2i vv_idxAB
 
SharedTensor2i vv_idxBB
 
SharedMatrix Tso_
 
SharedMatrix Vso_
 
SharedMatrix Hso_
 
SharedMatrix Sso_
 
SharedMatrix bQnn
 
SharedVector e_orbA
 
- Protected Attributes inherited from psi::Wavefunction
std::string name_
 Name of the wavefunction. More...
 
std::map< std::string,
std::shared_ptr< BasisSet > > 
basissets_
 DF/RI/F12/etc basis sets. More...
 
std::shared_ptr< BasisSetbasisset_
 The ORBITAL basis. More...
 
std::shared_ptr< SOBasisSetsobasisset_
 Primary basis set for SO integrals. More...
 
SharedMatrix AO2SO_
 AO2SO conversion matrix (AO in rows, SO in cols) More...
 
std::shared_ptr< Moleculemolecule_
 Molecule that this wavefunction is run on. More...
 
Optionsoptions_
 Options object. More...
 
std::shared_ptr< PSIOpsio_
 
std::shared_ptr< IntegralFactoryintegral_
 Integral factory. More...
 
std::shared_ptr< MatrixFactoryfactory_
 Matrix factory for creating standard sized matrices. More...
 
std::shared_ptr< Wavefunctionreference_wavefunction_
 
std::shared_ptr< OEPropoeprop_
 
long int memory_
 How much memory you have access to. More...
 
unsigned int debug_
 Debug flag. More...
 
unsigned int print_
 Print flag. More...
 
int nalpha_
 Total alpha and beta electrons. More...
 
int nbeta_
 
int nfrzc_
 Total frozen core orbitals. More...
 
Dimension doccpi_
 Number of doubly occupied per irrep. More...
 
Dimension soccpi_
 Number of singly occupied per irrep. More...
 
Dimension frzcpi_
 Number of frozen core per irrep. More...
 
Dimension frzvpi_
 Number of frozen virtuals per irrep. More...
 
Dimension nalphapi_
 Number of alpha electrons per irrep. More...
 
Dimension nbetapi_
 Number of beta electrons per irrep. More...
 
Dimension nsopi_
 Number of so per irrep. More...
 
Dimension nmopi_
 Number of mo per irrep. More...
 
bool density_fitted_
 Whether this wavefunction was obtained using density fitting. More...
 
double energy_
 The energy associated with this wavefunction. More...
 
double efzc_
 Frozen-core energy associated with this wavefunction. More...
 
int nso_
 Total number of SOs. More...
 
int nmo_
 Total number of MOs. More...
 
int nirrep_
 Number of irreps. More...
 
SharedMatrix S_
 Overlap matrix. More...
 
SharedMatrix H_
 Core Hamiltonian matrix. More...
 
SharedMatrix Horig_
 
SharedMatrix Ca_
 Alpha MO coefficients. More...
 
SharedMatrix Cb_
 Beta MO coefficients. More...
 
SharedMatrix Da_
 Alpha density matrix. More...
 
SharedMatrix Db_
 Beta density matrix. More...
 
SharedMatrix Lagrangian_
 Lagrangian matrix. More...
 
SharedMatrix Fa_
 Alpha Fock matrix. More...
 
SharedMatrix Fb_
 Beta Fock matrix. More...
 
std::shared_ptr< Vectorepsilon_a_
 Alpha orbital eneriges. More...
 
std::shared_ptr< Vectorepsilon_b_
 Beta orbital energies. More...
 
std::vector< void * > precallbacks_
 
std::vector< void * > postcallbacks_
 
SharedMatrix gradient_
 If a gradient is available it will be here: More...
 
SharedMatrix hessian_
 If a Hessian is available it will be here: More...
 
std::shared_ptr< Matrixtpdm_gradient_contribution_
 The TPDM contribution to the gradient. More...
 
std::shared_ptr< std::vector
< double > > 
atomic_point_charges_
 If atomic point charges are available they will be here. More...
 
std::shared_ptr< Vectorfrequencies_
 If frequencies are available, they will be here: More...
 
std::shared_ptr< Vectornormalmodes_
 If normal modes are available, they will be here: More...
 
bool same_a_b_dens_
 Same orbs or dens. More...
 
bool same_a_b_orbs_
 
std::map< std::string, double > variables_
 
std::map< std::string,
SharedMatrix
arrays_
 

Private Member Functions

void common_init ()
 

Additional Inherited Members

- Static Public Member Functions inherited from psi::Wavefunction
static void initialize_singletons ()
 

Constructor & Destructor Documentation

psi::dfoccwave::DFOCC::DFOCC ( SharedWavefunction  ref_wfn,
Options options 
)
psi::dfoccwave::DFOCC::~DFOCC ( )
virtual

Member Function Documentation

int psi::dfoccwave::DFOCC::ab_pair_idxAA ( int  i,
int  j 
)
protected
int psi::dfoccwave::DFOCC::ai_pair_idxAA ( int  i,
int  j 
)
protected
void psi::dfoccwave::DFOCC::approx_diag_ekt_mohess_oo ( )
protected
void psi::dfoccwave::DFOCC::approx_diag_ekt_mohess_vo ( )
protected
void psi::dfoccwave::DFOCC::approx_diag_hf_mohess_oo ( )
protected
void psi::dfoccwave::DFOCC::approx_diag_hf_mohess_vo ( )
protected
void psi::dfoccwave::DFOCC::approx_diag_mohess_oo ( )
protected
void psi::dfoccwave::DFOCC::approx_diag_mohess_vo ( )
protected
void psi::dfoccwave::DFOCC::b_ab ( )
protected
void psi::dfoccwave::DFOCC::b_ab_cd ( )
protected
void psi::dfoccwave::DFOCC::b_ia ( )
protected
void psi::dfoccwave::DFOCC::b_ia_cd ( )
protected
void psi::dfoccwave::DFOCC::b_ij ( )
protected
void psi::dfoccwave::DFOCC::b_ij_cd ( )
protected
void psi::dfoccwave::DFOCC::b_oo ( )
protected
void psi::dfoccwave::DFOCC::b_oo_cd ( )
protected
void psi::dfoccwave::DFOCC::b_oo_ref ( )
protected
void psi::dfoccwave::DFOCC::b_ov ( )
protected
void psi::dfoccwave::DFOCC::b_ov_cd ( )
protected
void psi::dfoccwave::DFOCC::b_ov_ref ( )
protected
void psi::dfoccwave::DFOCC::b_so ( std::shared_ptr< BasisSet primary_,
std::shared_ptr< BasisSet auxiliary_,
std::shared_ptr< BasisSet zero 
)
protected
void psi::dfoccwave::DFOCC::b_so_non_zero ( )
protected
void psi::dfoccwave::DFOCC::b_so_non_zero_cd ( )
protected
void psi::dfoccwave::DFOCC::b_so_ref ( std::shared_ptr< BasisSet primary_,
std::shared_ptr< BasisSet auxiliary_,
std::shared_ptr< BasisSet zero 
)
protected
void psi::dfoccwave::DFOCC::b_vv ( )
protected
void psi::dfoccwave::DFOCC::b_vv_cd ( )
protected
void psi::dfoccwave::DFOCC::b_vv_ref ( )
protected
void psi::dfoccwave::DFOCC::back_trans ( )
protected
void psi::dfoccwave::DFOCC::back_trans_cc ( )
protected
void psi::dfoccwave::DFOCC::build_rhf_mohess ( SharedTensor2d Aorb_)
protected
void psi::dfoccwave::DFOCC::build_uhf_mohess ( SharedTensor2d Aorb_)
protected
void psi::dfoccwave::DFOCC::c_ab ( )
protected
void psi::dfoccwave::DFOCC::c_ia ( )
protected
void psi::dfoccwave::DFOCC::c_ij ( )
protected
void psi::dfoccwave::DFOCC::c_oo ( )
protected
void psi::dfoccwave::DFOCC::c_oo_ref ( )
protected
void psi::dfoccwave::DFOCC::c_ov ( )
protected
void psi::dfoccwave::DFOCC::c_ov_ref ( )
protected
void psi::dfoccwave::DFOCC::c_vv ( )
protected
void psi::dfoccwave::DFOCC::c_vv_ref ( )
protected
void psi::dfoccwave::DFOCC::canonic ( )
protected
void psi::dfoccwave::DFOCC::ccd_3index_intr ( )
protected
void psi::dfoccwave::DFOCC::ccd_3index_intr_low ( )
protected
void psi::dfoccwave::DFOCC::ccd_F_intr ( )
protected
void psi::dfoccwave::DFOCC::ccd_F_intr_low ( )
protected
void psi::dfoccwave::DFOCC::ccd_iterations ( )
protected
void psi::dfoccwave::DFOCC::ccd_iterations_low ( )
protected
void psi::dfoccwave::DFOCC::ccd_manager ( )
protected
void psi::dfoccwave::DFOCC::ccd_manager_cd ( )
protected
void psi::dfoccwave::DFOCC::ccd_mp2 ( )
protected
void psi::dfoccwave::DFOCC::ccd_mp2_low ( )
protected
void psi::dfoccwave::DFOCC::ccd_opdm ( )
protected
void psi::dfoccwave::DFOCC::ccd_pdm_3index_intr ( )
protected
void psi::dfoccwave::DFOCC::ccd_pdm_yQia ( )
protected
void psi::dfoccwave::DFOCC::ccd_t2_amps ( )
protected
void psi::dfoccwave::DFOCC::ccd_t2_amps_low ( )
protected
void psi::dfoccwave::DFOCC::ccd_tpdm ( )
protected
void psi::dfoccwave::DFOCC::ccd_WabefT2 ( )
protected
void psi::dfoccwave::DFOCC::ccd_WabefT2_high_mem ( )
protected
void psi::dfoccwave::DFOCC::ccd_WabefT2_ldl ( )
protected
void psi::dfoccwave::DFOCC::ccd_WabefT2_low ( )
protected
void psi::dfoccwave::DFOCC::ccd_WmbejT2 ( )
protected
void psi::dfoccwave::DFOCC::ccd_WmbejT2_low ( )
protected
void psi::dfoccwave::DFOCC::ccd_WmnijT2 ( )
protected
void psi::dfoccwave::DFOCC::ccd_WmnijT2_low ( )
protected
void psi::dfoccwave::DFOCC::ccdl_3index_intr ( )
protected
void psi::dfoccwave::DFOCC::ccdl_iterations ( )
protected
void psi::dfoccwave::DFOCC::ccdl_l2_amps ( )
protected
void psi::dfoccwave::DFOCC::ccdl_VmnijL2 ( )
protected
void psi::dfoccwave::DFOCC::ccdl_WabefL2 ( )
protected
void psi::dfoccwave::DFOCC::ccdl_WijmnL2 ( )
protected
void psi::dfoccwave::DFOCC::ccdl_Wmbej ( )
protected
void psi::dfoccwave::DFOCC::ccdl_WmbejL2 ( )
protected
void psi::dfoccwave::DFOCC::ccdl_Wmbje ( )
protected
void psi::dfoccwave::DFOCC::ccdl_Wmnij ( )
protected
void psi::dfoccwave::DFOCC::ccl_energy ( )
protected
void psi::dfoccwave::DFOCC::ccl_energy2 ( )
protected
void psi::dfoccwave::DFOCC::ccsd_3index_intr ( )
protected
void psi::dfoccwave::DFOCC::ccsd_3index_intr_low ( )
protected
void psi::dfoccwave::DFOCC::ccsd_canonic_triples ( )
protected
void psi::dfoccwave::DFOCC::ccsd_canonic_triples_disk ( )
protected
void psi::dfoccwave::DFOCC::ccsd_canonic_triples_hm ( )
protected
void psi::dfoccwave::DFOCC::ccsd_energy ( )
protected
void psi::dfoccwave::DFOCC::ccsd_F_intr ( )
protected
void psi::dfoccwave::DFOCC::ccsd_F_intr_low ( )
protected
void psi::dfoccwave::DFOCC::ccsd_iterations ( )
protected
void psi::dfoccwave::DFOCC::ccsd_iterations_low ( )
protected
void psi::dfoccwave::DFOCC::ccsd_manager ( )
protected
void psi::dfoccwave::DFOCC::ccsd_manager_cd ( )
protected
void psi::dfoccwave::DFOCC::ccsd_mp2 ( )
protected
void psi::dfoccwave::DFOCC::ccsd_mp2_low ( )
protected
void psi::dfoccwave::DFOCC::ccsd_opdm ( )
protected
void psi::dfoccwave::DFOCC::ccsd_pdm_3index_intr ( )
protected
void psi::dfoccwave::DFOCC::ccsd_pdm_yQia ( )
protected
void psi::dfoccwave::DFOCC::ccsd_t1_amps ( )
protected
void psi::dfoccwave::DFOCC::ccsd_t1_amps_low ( )
protected
void psi::dfoccwave::DFOCC::ccsd_t2_amps ( )
protected
void psi::dfoccwave::DFOCC::ccsd_t2_amps_low ( )
protected
void psi::dfoccwave::DFOCC::ccsd_t2_prime_amps ( SharedTensor2d U,
SharedTensor2d T 
)
protected
void psi::dfoccwave::DFOCC::ccsd_t2_prime_amps2 ( SharedTensor2d U,
SharedTensor2d T 
)
protected
void psi::dfoccwave::DFOCC::ccsd_t_manager ( )
protected
void psi::dfoccwave::DFOCC::ccsd_t_manager_cd ( )
protected
void psi::dfoccwave::DFOCC::ccsd_tau_amps ( SharedTensor2d U,
SharedTensor2d T 
)
protected
void psi::dfoccwave::DFOCC::ccsd_tau_tilde_amps ( SharedTensor2d U,
SharedTensor2d T 
)
protected
void psi::dfoccwave::DFOCC::ccsd_tpdm ( )
protected
void psi::dfoccwave::DFOCC::ccsd_u2_amps ( SharedTensor2d U,
SharedTensor2d T 
)
protected
void psi::dfoccwave::DFOCC::ccsd_u2_amps2 ( SharedTensor2d U,
SharedTensor2d T 
)
protected
void psi::dfoccwave::DFOCC::ccsd_Wabef2T2 ( )
protected
void psi::dfoccwave::DFOCC::ccsd_Wabef2T2_low ( )
protected
void psi::dfoccwave::DFOCC::ccsd_WabefT2 ( )
protected
void psi::dfoccwave::DFOCC::ccsd_WabefT2_ao_basis ( )
protected
void psi::dfoccwave::DFOCC::ccsd_WabefT2_cd ( )
protected
void psi::dfoccwave::DFOCC::ccsd_WabefT2_high_mem ( )
protected
void psi::dfoccwave::DFOCC::ccsd_WabefT2_ldl ( )
protected
void psi::dfoccwave::DFOCC::ccsd_WabefT2_low ( )
protected
void psi::dfoccwave::DFOCC::ccsd_WijamT2 ( )
protected
void psi::dfoccwave::DFOCC::ccsd_WijamT2_high_mem ( )
protected
void psi::dfoccwave::DFOCC::ccsd_WijamT2_low ( )
protected
void psi::dfoccwave::DFOCC::ccsd_WmbejT2 ( )
protected
void psi::dfoccwave::DFOCC::ccsd_WmbejT2_low ( )
protected
void psi::dfoccwave::DFOCC::ccsd_WmnijT2 ( )
protected
void psi::dfoccwave::DFOCC::ccsd_WmnijT2_low ( )
protected
void psi::dfoccwave::DFOCC::ccsdl_3index_intr ( )
protected
void psi::dfoccwave::DFOCC::ccsdl_canonic_triples_disk ( )
protected
void psi::dfoccwave::DFOCC::ccsdl_iterations ( )
protected
void psi::dfoccwave::DFOCC::ccsdl_l1_amps ( )
protected
void psi::dfoccwave::DFOCC::ccsdl_l2_amps ( )
protected
void psi::dfoccwave::DFOCC::ccsdl_LijmeL2_high_mem ( )
protected
void psi::dfoccwave::DFOCC::ccsdl_t_manager ( )
protected
void psi::dfoccwave::DFOCC::ccsdl_t_manager_cd ( )
protected
void psi::dfoccwave::DFOCC::ccsdl_tau_amps ( SharedTensor2d U,
SharedTensor2d T 
)
protected
void psi::dfoccwave::DFOCC::ccsdl_VmnijL2 ( )
protected
void psi::dfoccwave::DFOCC::ccsdl_WabefL2 ( )
protected
void psi::dfoccwave::DFOCC::ccsdl_WabefL2_high_mem ( )
protected
void psi::dfoccwave::DFOCC::ccsdl_WijmnL2 ( )
protected
void psi::dfoccwave::DFOCC::ccsdl_Wmbej ( )
protected
void psi::dfoccwave::DFOCC::ccsdl_WmbejL2 ( )
protected
void psi::dfoccwave::DFOCC::ccsdl_Wmbij ( )
protected
void psi::dfoccwave::DFOCC::ccsdl_Wmbje ( )
protected
void psi::dfoccwave::DFOCC::ccsdl_Wmnie ( )
protected
void psi::dfoccwave::DFOCC::ccsdl_Wmnie_direct ( SharedTensor2d W)
protected
void psi::dfoccwave::DFOCC::ccsdl_Wmnij ( )
protected
void psi::dfoccwave::DFOCC::cd_abcd_cints ( )
protected
void psi::dfoccwave::DFOCC::cd_abcd_xints ( )
protected
void psi::dfoccwave::DFOCC::cd_aob_cints ( )
protected
void psi::dfoccwave::DFOCC::cd_aob_xints ( )
protected
void psi::dfoccwave::DFOCC::cd_ints ( )
protected
void psi::dfoccwave::DFOCC::cd_mp2_manager ( )
protected
void psi::dfoccwave::DFOCC::cd_omp2_manager ( )
protected
void psi::dfoccwave::DFOCC::cg_solver ( )
protected
void psi::dfoccwave::DFOCC::combine_ref_sep_tpdm ( )
protected
void psi::dfoccwave::DFOCC::common_init ( void  )
private
double psi::dfoccwave::DFOCC::compute_energy ( )
virtual

Compute energy. Subclasses override this function to compute its energy.

Reimplemented from psi::Wavefunction.

void psi::dfoccwave::DFOCC::df ( )
protected
void psi::dfoccwave::DFOCC::df_corr ( )
protected
void psi::dfoccwave::DFOCC::df_ref ( )
protected
void psi::dfoccwave::DFOCC::dfgrad ( )
protected
void psi::dfoccwave::DFOCC::diagonal_mohess_oo ( )
protected
void psi::dfoccwave::DFOCC::diagonal_mohess_vo ( )
protected
void psi::dfoccwave::DFOCC::diis ( int  dimvec,
SharedTensor2d vecs,
SharedTensor2d errvecs,
SharedTensor1d vec_new,
SharedTensor1d errvec_new 
)
protected
void psi::dfoccwave::DFOCC::effective_gfm ( )
protected
void psi::dfoccwave::DFOCC::effective_mograd ( )
protected
void psi::dfoccwave::DFOCC::effective_pdm_gfm ( )
protected
void psi::dfoccwave::DFOCC::effective_pdms ( )
protected
void psi::dfoccwave::DFOCC::fc_grad_terms ( )
protected
void psi::dfoccwave::DFOCC::Fint_zero ( )
protected
void psi::dfoccwave::DFOCC::fock ( )
protected
void psi::dfoccwave::DFOCC::fock_so ( )
protected
void psi::dfoccwave::DFOCC::formJ ( std::shared_ptr< BasisSet auxiliary_,
std::shared_ptr< BasisSet zero 
)
protected
void psi::dfoccwave::DFOCC::formJ_ref ( std::shared_ptr< BasisSet auxiliary_,
std::shared_ptr< BasisSet zero 
)
protected
void psi::dfoccwave::DFOCC::get_moinfo ( void  )
protected
int psi::dfoccwave::DFOCC::get_rotation_block ( string  rotblock)
protected
void psi::dfoccwave::DFOCC::gfock_cc_oo ( )
protected
void psi::dfoccwave::DFOCC::gfock_cc_ov ( )
protected
void psi::dfoccwave::DFOCC::gfock_cc_vo ( )
protected
void psi::dfoccwave::DFOCC::gfock_cc_vv ( )
protected
void psi::dfoccwave::DFOCC::gfock_oo ( )
protected
void psi::dfoccwave::DFOCC::gfock_ov ( )
protected
void psi::dfoccwave::DFOCC::gfock_vo ( )
protected
void psi::dfoccwave::DFOCC::gfock_vv ( )
protected
void psi::dfoccwave::DFOCC::gftilde_vv ( )
protected
void psi::dfoccwave::DFOCC::gwh ( )
protected
int psi::dfoccwave::DFOCC::ia_pair_idxAA ( int  i,
int  j 
)
protected
void psi::dfoccwave::DFOCC::idp ( )
protected
void psi::dfoccwave::DFOCC::idp2 ( )
protected
void psi::dfoccwave::DFOCC::idp_hf ( )
protected
int psi::dfoccwave::DFOCC::ij_pair_idxAA ( int  i,
int  j 
)
protected
void psi::dfoccwave::DFOCC::kappa_diag_hess ( )
protected
void psi::dfoccwave::DFOCC::kappa_orb_resp ( )
protected
void psi::dfoccwave::DFOCC::kappa_orb_resp_pcg ( )
protected
void psi::dfoccwave::DFOCC::kappa_qchf ( )
protected
void psi::dfoccwave::DFOCC::lambda_title ( )
protected
void psi::dfoccwave::DFOCC::lccd_iterations ( )
protected
void psi::dfoccwave::DFOCC::lccd_manager ( )
protected
void psi::dfoccwave::DFOCC::lccd_manager_cd ( )
protected
void psi::dfoccwave::DFOCC::lccd_pdm_3index_intr ( )
protected
void psi::dfoccwave::DFOCC::lccd_t2_1st_sc ( )
protected
void psi::dfoccwave::DFOCC::lccd_t2_amps ( )
protected
void psi::dfoccwave::DFOCC::lccd_WabefT2 ( )
protected
void psi::dfoccwave::DFOCC::lccd_WabefT2AA ( )
protected
void psi::dfoccwave::DFOCC::lccd_WabefT2AB ( )
protected
void psi::dfoccwave::DFOCC::lccd_WabefT2BB ( )
protected
void psi::dfoccwave::DFOCC::lccd_WmbejT2 ( )
protected
void psi::dfoccwave::DFOCC::lccd_WmbejT2AA ( )
protected
void psi::dfoccwave::DFOCC::lccd_WmbejT2AB ( )
protected
void psi::dfoccwave::DFOCC::lccd_WmbejT2BB ( )
protected
void psi::dfoccwave::DFOCC::lccd_WmnijT2 ( )
protected
void psi::dfoccwave::DFOCC::lccd_WmnijT2AA ( )
protected
void psi::dfoccwave::DFOCC::lccd_WmnijT2AB ( )
protected
void psi::dfoccwave::DFOCC::lccd_WmnijT2BB ( )
protected
void psi::dfoccwave::DFOCC::lccdl_energy ( )
protected
void psi::dfoccwave::DFOCC::ldl_abcd_ints ( )
protected
void psi::dfoccwave::DFOCC::ldl_pqrs_ints ( int  dim1,
int  dim2,
SharedTensor2d bQ 
)
protected
void psi::dfoccwave::DFOCC::mem_release ( )
protected
void psi::dfoccwave::DFOCC::mo_coeff_blocks ( )
protected
int psi::dfoccwave::DFOCC::mo_pair_idx ( int  i,
int  j 
)
protected
void psi::dfoccwave::DFOCC::mograd ( )
protected
void psi::dfoccwave::DFOCC::mp2_5_manager ( )
protected
void psi::dfoccwave::DFOCC::mp2_5_manager_cd ( )
protected
void psi::dfoccwave::DFOCC::mp2_direct ( )
protected
void psi::dfoccwave::DFOCC::mp2_energy ( void  )
protected
void psi::dfoccwave::DFOCC::mp2_manager ( )
protected
void psi::dfoccwave::DFOCC::mp2l_energy ( )
protected
void psi::dfoccwave::DFOCC::mp3_manager ( )
protected
void psi::dfoccwave::DFOCC::mp3_manager_cd ( )
protected
void psi::dfoccwave::DFOCC::mp3_pdm_3index_intr ( )
protected
void psi::dfoccwave::DFOCC::mp3_t2_1st_gen ( )
protected
void psi::dfoccwave::DFOCC::mp3_t2_1st_sc ( )
protected
void psi::dfoccwave::DFOCC::mp3_WabefT2 ( )
protected
void psi::dfoccwave::DFOCC::mp3_WabefT2AA ( )
protected
void psi::dfoccwave::DFOCC::mp3_WabefT2AB ( )
protected
void psi::dfoccwave::DFOCC::mp3_WabefT2BB ( )
protected
void psi::dfoccwave::DFOCC::mp3_WmbejT2 ( )
protected
void psi::dfoccwave::DFOCC::mp3_WmbejT2AA ( )
protected
void psi::dfoccwave::DFOCC::mp3_WmbejT2AB ( )
protected
void psi::dfoccwave::DFOCC::mp3_WmbejT2BB ( )
protected
void psi::dfoccwave::DFOCC::mp3_WmnijT2 ( )
protected
void psi::dfoccwave::DFOCC::mp3_WmnijT2AA ( )
protected
void psi::dfoccwave::DFOCC::mp3_WmnijT2AB ( )
protected
void psi::dfoccwave::DFOCC::mp3_WmnijT2BB ( )
protected
void psi::dfoccwave::DFOCC::mp3l_energy ( )
protected
void psi::dfoccwave::DFOCC::occ_iterations ( )
protected
void psi::dfoccwave::DFOCC::oei_grad ( )
protected
void psi::dfoccwave::DFOCC::oeprop ( )
protected
void psi::dfoccwave::DFOCC::olccd_manager ( )
protected
void psi::dfoccwave::DFOCC::olccd_manager_cd ( )
protected
void psi::dfoccwave::DFOCC::olccd_tpdm ( )
protected
void psi::dfoccwave::DFOCC::omp2_5_manager ( )
protected
void psi::dfoccwave::DFOCC::omp2_5_manager_cd ( )
protected
void psi::dfoccwave::DFOCC::omp2_manager ( )
protected
void psi::dfoccwave::DFOCC::omp2_opdm ( )
protected
void psi::dfoccwave::DFOCC::omp2_tpdm ( )
protected
void psi::dfoccwave::DFOCC::omp3_manager ( )
protected
void psi::dfoccwave::DFOCC::omp3_manager_cd ( )
protected
void psi::dfoccwave::DFOCC::omp3_opdm ( )
protected
void psi::dfoccwave::DFOCC::omp3_tpdm ( )
protected
int psi::dfoccwave::DFOCC::oo_pair_idxAA ( int  i,
int  j 
)
protected
void psi::dfoccwave::DFOCC::orb_resp_pcg_rhf ( )
protected
void psi::dfoccwave::DFOCC::orb_resp_pcg_uhf ( )
protected
int psi::dfoccwave::DFOCC::ov_pair_idxAA ( int  i,
int  j 
)
protected
void psi::dfoccwave::DFOCC::pair_index ( )
protected
void psi::dfoccwave::DFOCC::pat_title ( )
protected
void psi::dfoccwave::DFOCC::pcg_solver_rhf ( )
protected
void psi::dfoccwave::DFOCC::pcg_solver_uhf ( )
protected
void psi::dfoccwave::DFOCC::pdm_title ( )
protected
void psi::dfoccwave::DFOCC::prepare4grad ( )
protected
void psi::dfoccwave::DFOCC::pt_title ( )
protected
void psi::dfoccwave::DFOCC::qchf ( )
protected
void psi::dfoccwave::DFOCC::qchf_manager ( )
protected
void psi::dfoccwave::DFOCC::ref_energy ( )
protected
void psi::dfoccwave::DFOCC::ref_grad ( )
protected
void psi::dfoccwave::DFOCC::remove_binary_file ( int  fileno)
protected
void psi::dfoccwave::DFOCC::s2_lagrangian ( )
protected
void psi::dfoccwave::DFOCC::s2_response ( )
protected
void psi::dfoccwave::DFOCC::save_mo_to_wfn ( )
protected
void psi::dfoccwave::DFOCC::scs_mp2_energy ( )
protected
void psi::dfoccwave::DFOCC::semi_canonic ( )
protected
void psi::dfoccwave::DFOCC::sep_tpdm_cc ( )
protected
void psi::dfoccwave::DFOCC::separable_tpdm ( )
protected
void psi::dfoccwave::DFOCC::sigma_orb_resp_rhf ( SharedTensor1d sigma,
SharedTensor1d p_vec 
)
protected
void psi::dfoccwave::DFOCC::sigma_rhf ( SharedTensor1d sigma,
SharedTensor1d p_vec 
)
protected
void psi::dfoccwave::DFOCC::sigma_uhf ( SharedTensor1d sigma_A,
SharedTensor1d sigma_B,
SharedTensor1d p_vecA,
SharedTensor1d p_vecB 
)
protected
int psi::dfoccwave::DFOCC::so_pair_idx ( int  i,
int  j 
)
protected
void psi::dfoccwave::DFOCC::t1_1st_sc ( )
protected
void psi::dfoccwave::DFOCC::t2_1st_gen ( )
protected
void psi::dfoccwave::DFOCC::t2_1st_sc ( )
protected
void psi::dfoccwave::DFOCC::t2_1st_scs_gen ( )
protected
void psi::dfoccwave::DFOCC::t2_1st_scs_sc ( )
protected
void psi::dfoccwave::DFOCC::t2_2nd_gen ( )
protected
void psi::dfoccwave::DFOCC::t2_2nd_sc ( )
protected
void psi::dfoccwave::DFOCC::t2_rmp2_direct ( SharedTensor2d T)
protected
void psi::dfoccwave::DFOCC::t2AA_ump2_direct ( SharedTensor2d T)
protected
void psi::dfoccwave::DFOCC::t2AB_ump2_direct ( SharedTensor2d T)
protected
void psi::dfoccwave::DFOCC::t2BB_ump2_direct ( SharedTensor2d T)
protected
void psi::dfoccwave::DFOCC::tei_abij_chem_directAB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_aibj_phys_directAB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_chem_direct ( SharedTensor2d K,
SharedTensor2d L,
SharedTensor2d M 
)
protected
void psi::dfoccwave::DFOCC::tei_cs1_anti_symm_direct ( SharedTensor2d I,
SharedTensor2d J,
SharedTensor2d K 
)
protected
void psi::dfoccwave::DFOCC::tei_cs2_anti_symm_direct ( SharedTensor2d I,
SharedTensor2d J,
SharedTensor2d K 
)
protected
void psi::dfoccwave::DFOCC::tei_cs3_anti_symm_direct ( SharedTensor2d I,
SharedTensor2d J,
SharedTensor2d K 
)
protected
void psi::dfoccwave::DFOCC::tei_cs4_anti_symm_direct ( SharedTensor2d I,
SharedTensor2d J,
SharedTensor2d K 
)
protected
void psi::dfoccwave::DFOCC::tei_grad_corr ( )
protected
void psi::dfoccwave::DFOCC::tei_grad_ref ( )
protected
void psi::dfoccwave::DFOCC::tei_iajb_anti_symm ( )
protected
void psi::dfoccwave::DFOCC::tei_iajb_chem ( )
protected
void psi::dfoccwave::DFOCC::tei_iajb_chem_directAA ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_iajb_chem_directAB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_iajb_chem_directBB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_iajb_phys ( )
protected
void psi::dfoccwave::DFOCC::tei_iajb_phys_directAA ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_iajb_phys_directAB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_iajb_phys_directBB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_iajk_chem_directAB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ijab_anti_symm ( )
protected
void psi::dfoccwave::DFOCC::tei_ijab_chem ( )
protected
void psi::dfoccwave::DFOCC::tei_ijab_chem_directAA ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ijab_chem_directAB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ijab_chem_directBB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ijab_phys ( )
protected
void psi::dfoccwave::DFOCC::tei_ijab_phys_directAA ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ijab_phys_directAB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ijab_phys_directBB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ijak_phys_directAB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ijka_anti_symm ( )
protected
void psi::dfoccwave::DFOCC::tei_ijka_chem ( )
protected
void psi::dfoccwave::DFOCC::tei_ijka_chem_directAA ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ijka_chem_directAB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ijka_chem_directBB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ijka_phys ( )
protected
void psi::dfoccwave::DFOCC::tei_ijka_phys_directAA ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ijka_phys_directAB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ijka_phys_directBB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ijkl_anti_symm ( )
protected
void psi::dfoccwave::DFOCC::tei_ijkl_chem ( )
protected
void psi::dfoccwave::DFOCC::tei_ijkl_chem_directAA ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ijkl_chem_directAB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ijkl_chem_directBB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ijkl_phys ( )
protected
void psi::dfoccwave::DFOCC::tei_ijkl_phys_directAA ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ijkl_phys_directAB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ijkl_phys_directBB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_oooo_anti_symm ( )
protected
void psi::dfoccwave::DFOCC::tei_oooo_anti_symm_ref ( )
protected
void psi::dfoccwave::DFOCC::tei_oooo_chem ( )
protected
void psi::dfoccwave::DFOCC::tei_oooo_chem_directAA ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_oooo_chem_directAB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_oooo_chem_directBB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_oooo_chem_ref ( )
protected
void psi::dfoccwave::DFOCC::tei_oooo_chem_ref_directAA ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_oooo_chem_ref_directAB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_oooo_chem_ref_directBB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_oooo_phys ( )
protected
void psi::dfoccwave::DFOCC::tei_oooo_phys_directAA ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_oooo_phys_directAB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_oooo_phys_directBB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_oooo_phys_ref ( )
protected
void psi::dfoccwave::DFOCC::tei_oooo_phys_ref_directAA ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_oooo_phys_ref_directAB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_oooo_phys_ref_directBB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ooov_anti_symm ( )
protected
void psi::dfoccwave::DFOCC::tei_ooov_anti_symm_ref ( )
protected
void psi::dfoccwave::DFOCC::tei_ooov_chem ( )
protected
void psi::dfoccwave::DFOCC::tei_ooov_chem_directAA ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ooov_chem_directAB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ooov_chem_directBB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ooov_chem_ref ( )
protected
void psi::dfoccwave::DFOCC::tei_ooov_chem_ref_directAA ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ooov_chem_ref_directAB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ooov_chem_ref_directBB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ooov_phys ( )
protected
void psi::dfoccwave::DFOCC::tei_ooov_phys_directAA ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ooov_phys_directAB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ooov_phys_directBB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ooov_phys_ref ( )
protected
void psi::dfoccwave::DFOCC::tei_ooov_phys_ref_directAA ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ooov_phys_ref_directAB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ooov_phys_ref_directBB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_oovo_phys_directAB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_oovo_phys_ref_directAB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_oovv_anti_symm ( )
protected
void psi::dfoccwave::DFOCC::tei_oovv_anti_symm_ref ( )
protected
void psi::dfoccwave::DFOCC::tei_oovv_chem ( )
protected
void psi::dfoccwave::DFOCC::tei_oovv_chem_directAA ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_oovv_chem_directAB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_oovv_chem_directBB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_oovv_chem_ref ( )
protected
void psi::dfoccwave::DFOCC::tei_oovv_chem_ref_directAA ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_oovv_chem_ref_directAB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_oovv_chem_ref_directBB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_oovv_phys ( )
protected
void psi::dfoccwave::DFOCC::tei_oovv_phys_directAA ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_oovv_phys_directAB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_oovv_phys_directBB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_oovv_phys_ref ( )
protected
void psi::dfoccwave::DFOCC::tei_oovv_phys_ref_directAA ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_oovv_phys_ref_directAB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_oovv_phys_ref_directBB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ovoo_chem_directAB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ovoo_chem_ref_directAB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ovov_anti_symm ( )
protected
void psi::dfoccwave::DFOCC::tei_ovov_anti_symm_ref ( )
protected
void psi::dfoccwave::DFOCC::tei_ovov_chem ( )
protected
void psi::dfoccwave::DFOCC::tei_ovov_chem_directAA ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ovov_chem_directAB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ovov_chem_directBB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ovov_chem_ref ( )
protected
void psi::dfoccwave::DFOCC::tei_ovov_chem_ref_directAA ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ovov_chem_ref_directAB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ovov_chem_ref_directBB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ovov_phys ( )
protected
void psi::dfoccwave::DFOCC::tei_ovov_phys_directAA ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ovov_phys_directAB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ovov_phys_directBB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ovov_phys_ref ( )
protected
void psi::dfoccwave::DFOCC::tei_ovov_phys_ref_directAA ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ovov_phys_ref_directAB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_ovov_phys_ref_directBB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_phys_direct ( SharedTensor2d I,
SharedTensor2d K,
SharedTensor2d L,
SharedTensor2d M 
)
protected
void psi::dfoccwave::DFOCC::tei_pqrs2_anti_symm_direct ( SharedTensor2d K,
SharedTensor2d L 
)
protected
void psi::dfoccwave::DFOCC::tei_pqrs3_anti_symm_direct ( SharedTensor2d K,
SharedTensor2d L,
SharedTensor2d M 
)
protected
void psi::dfoccwave::DFOCC::tei_pqrs_anti_symm_direct ( SharedTensor2d K,
SharedTensor2d L 
)
protected
void psi::dfoccwave::DFOCC::tei_vovo_chem_ref_directAA ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_vovo_chem_ref_directAB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_vovo_chem_ref_directBB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_vovo_phys_directAB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_vovo_phys_ref_directAB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_vvoo_chem_directAB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::tei_vvoo_chem_ref_directAB ( SharedTensor2d K)
protected
void psi::dfoccwave::DFOCC::title ( void  )
protected
void psi::dfoccwave::DFOCC::title_grad ( )
protected
void psi::dfoccwave::DFOCC::tpdm_tilde ( )
protected
void psi::dfoccwave::DFOCC::tpdm_tilde_cc ( )
protected
void psi::dfoccwave::DFOCC::trans_cd ( )
protected
void psi::dfoccwave::DFOCC::trans_cd_mp2 ( )
protected
void psi::dfoccwave::DFOCC::trans_corr ( )
protected
void psi::dfoccwave::DFOCC::trans_mp2 ( )
protected
void psi::dfoccwave::DFOCC::trans_oei ( )
protected
void psi::dfoccwave::DFOCC::trans_ref ( )
protected
void psi::dfoccwave::DFOCC::u2_rmp2_direct ( SharedTensor2d U)
protected
void psi::dfoccwave::DFOCC::u2_rmp2_direct ( SharedTensor2d T,
SharedTensor2d U 
)
protected
void psi::dfoccwave::DFOCC::update_hfmo ( )
protected
void psi::dfoccwave::DFOCC::update_mo ( )
protected
int psi::dfoccwave::DFOCC::vo_pair_idxAA ( int  i,
int  j 
)
protected
int psi::dfoccwave::DFOCC::vv_pair_idxAA ( int  i,
int  j 
)
protected
void psi::dfoccwave::DFOCC::z_vector ( )
protected
void psi::dfoccwave::DFOCC::z_vector_cg ( )
protected
void psi::dfoccwave::DFOCC::z_vector_fc ( )
protected
void psi::dfoccwave::DFOCC::z_vector_pcg ( )
protected
void psi::dfoccwave::DFOCC::z_vector_solver ( )
protected
void psi::dfoccwave::DFOCC::zvec_solver_rhf ( )
protected
void psi::dfoccwave::DFOCC::zvec_solver_uhf ( )
protected

Member Data Documentation

SharedTensor2d psi::dfoccwave::DFOCC::Aaibj
protected
SharedTensor2d psi::dfoccwave::DFOCC::Aaijk
protected
SharedTensor2i psi::dfoccwave::DFOCC::ab_idxAA
protected
SharedTensor2i psi::dfoccwave::DFOCC::ab_idxAB
protected
SharedTensor2i psi::dfoccwave::DFOCC::ab_idxBA
protected
SharedTensor2i psi::dfoccwave::DFOCC::ab_idxBB
protected
SharedTensor2i psi::dfoccwave::DFOCC::ai_idxAA
protected
SharedTensor2i psi::dfoccwave::DFOCC::ai_idxAB
protected
SharedTensor2i psi::dfoccwave::DFOCC::ai_idxBA
protected
SharedTensor2i psi::dfoccwave::DFOCC::ai_idxBB
protected
SharedTensor2d psi::dfoccwave::DFOCC::AIiajbAA
protected
SharedTensor2d psi::dfoccwave::DFOCC::AIiajbBB
protected
SharedTensor2d psi::dfoccwave::DFOCC::AIijabAA
protected
SharedTensor2d psi::dfoccwave::DFOCC::AIijabBB
protected
SharedTensor2d psi::dfoccwave::DFOCC::AIijkaAA
protected
SharedTensor2d psi::dfoccwave::DFOCC::AIijkaBB
protected
SharedTensor2d psi::dfoccwave::DFOCC::AIijklAA
protected
SharedTensor2d psi::dfoccwave::DFOCC::AIijklBB
protected
SharedTensor2d psi::dfoccwave::DFOCC::Aijkl
protected
SharedTensor2d psi::dfoccwave::DFOCC::AIooooAA
protected
SharedTensor2d psi::dfoccwave::DFOCC::AIooooBB
protected
SharedTensor2d psi::dfoccwave::DFOCC::AIooovAA
protected
SharedTensor2d psi::dfoccwave::DFOCC::AIooovBB
protected
SharedTensor2d psi::dfoccwave::DFOCC::AIoovvAA
protected
SharedTensor2d psi::dfoccwave::DFOCC::AIoovvBB
protected
SharedTensor2d psi::dfoccwave::DFOCC::AIovovAA
protected
SharedTensor2d psi::dfoccwave::DFOCC::AIovovBB
protected
SharedTensor2d psi::dfoccwave::DFOCC::Aoo
protected
SharedTensor2d psi::dfoccwave::DFOCC::AooA
protected
SharedTensor2d psi::dfoccwave::DFOCC::AooB
protected
SharedTensor2d psi::dfoccwave::DFOCC::Aorb
protected
SharedTensor2d psi::dfoccwave::DFOCC::AorbAA
protected
SharedTensor2d psi::dfoccwave::DFOCC::AorbAB
protected
SharedTensor2d psi::dfoccwave::DFOCC::AorbBB
protected
SharedTensor2d psi::dfoccwave::DFOCC::Avo
protected
SharedTensor2d psi::dfoccwave::DFOCC::AvoA
protected
SharedTensor2d psi::dfoccwave::DFOCC::AvoB
protected
string psi::dfoccwave::DFOCC::basis
protected
double psi::dfoccwave::DFOCC::biggest_kappa
protected
double psi::dfoccwave::DFOCC::biggest_kappaA
protected
double psi::dfoccwave::DFOCC::biggest_kappaB
protected
double psi::dfoccwave::DFOCC::biggest_mograd
protected
double psi::dfoccwave::DFOCC::biggest_mogradA
protected
double psi::dfoccwave::DFOCC::biggest_mogradB
protected
SharedTensor2d psi::dfoccwave::DFOCC::bQabA
protected
SharedTensor2d psi::dfoccwave::DFOCC::bQabB
protected
SharedTensor2d psi::dfoccwave::DFOCC::bQiaA
protected
SharedTensor2d psi::dfoccwave::DFOCC::bQiaB
protected
SharedTensor2d psi::dfoccwave::DFOCC::bQijA
protected
SharedTensor2d psi::dfoccwave::DFOCC::bQijB
protected
SharedMatrix psi::dfoccwave::DFOCC::bQnn
protected
SharedTensor2d psi::dfoccwave::DFOCC::bQnoA
protected
SharedTensor2d psi::dfoccwave::DFOCC::bQnoB
protected
SharedTensor2d psi::dfoccwave::DFOCC::bQnvA
protected
SharedTensor2d psi::dfoccwave::DFOCC::bQnvB
protected
SharedTensor2d psi::dfoccwave::DFOCC::bQooA
protected
SharedTensor2d psi::dfoccwave::DFOCC::bQooB
protected
SharedTensor2d psi::dfoccwave::DFOCC::bQovA
protected
SharedTensor2d psi::dfoccwave::DFOCC::bQovB
protected
SharedTensor2d psi::dfoccwave::DFOCC::bQso
protected
SharedTensor2d psi::dfoccwave::DFOCC::bQvvA
protected
SharedTensor2d psi::dfoccwave::DFOCC::bQvvB
protected
double** psi::dfoccwave::DFOCC::C_pitzerA
protected
double** psi::dfoccwave::DFOCC::C_pitzerB
protected
SharedTensor2d psi::dfoccwave::DFOCC::CaoccA
protected
SharedTensor2d psi::dfoccwave::DFOCC::CaoccB
protected
SharedTensor2d psi::dfoccwave::DFOCC::CavirA
protected
SharedTensor2d psi::dfoccwave::DFOCC::CavirB
protected
string psi::dfoccwave::DFOCC::cc_lambda_
protected
int psi::dfoccwave::DFOCC::cc_maxdiis_
protected
int psi::dfoccwave::DFOCC::cc_maxiter
protected
int psi::dfoccwave::DFOCC::cc_mindiis_
protected
std::shared_ptr<DIISManager> psi::dfoccwave::DFOCC::ccsdDiisManager
protected
std::shared_ptr<DIISManager> psi::dfoccwave::DFOCC::ccsdDiisManagerAA
protected
std::shared_ptr<DIISManager> psi::dfoccwave::DFOCC::ccsdDiisManagerAB
protected
std::shared_ptr<DIISManager> psi::dfoccwave::DFOCC::ccsdDiisManagerBB
protected
std::shared_ptr<DIISManager> psi::dfoccwave::DFOCC::ccsdlDiisManager
protected
int psi::dfoccwave::DFOCC::charge
protected
SharedTensor2d psi::dfoccwave::DFOCC::Cmo_refA
protected
SharedTensor2d psi::dfoccwave::DFOCC::Cmo_refB
protected
SharedTensor2d psi::dfoccwave::DFOCC::CmoA
protected
SharedTensor2d psi::dfoccwave::DFOCC::CmoB
protected
SharedTensor2d psi::dfoccwave::DFOCC::CoccA
protected
SharedTensor2d psi::dfoccwave::DFOCC::CoccB
protected
string psi::dfoccwave::DFOCC::comput_s2_
protected
string psi::dfoccwave::DFOCC::conv_tei_type
protected
int psi::dfoccwave::DFOCC::conver
protected
double psi::dfoccwave::DFOCC::cost_3amp
protected
double psi::dfoccwave::DFOCC::cost_4amp
protected
double psi::dfoccwave::DFOCC::cost_5amp
protected
double psi::dfoccwave::DFOCC::cost_amp
protected
double psi::dfoccwave::DFOCC::cost_ampAA
protected
double psi::dfoccwave::DFOCC::cost_ampAB
protected
double psi::dfoccwave::DFOCC::cost_ampBB
protected
double psi::dfoccwave::DFOCC::cost_df
protected
double psi::dfoccwave::DFOCC::cost_ppl_hm
protected
double psi::dfoccwave::DFOCC::cost_triples_iabc
protected
SharedTensor2d psi::dfoccwave::DFOCC::cQabA
protected
SharedTensor2d psi::dfoccwave::DFOCC::cQabB
protected
SharedTensor2d psi::dfoccwave::DFOCC::cQiaA
protected
SharedTensor2d psi::dfoccwave::DFOCC::cQiaB
protected
SharedTensor2d psi::dfoccwave::DFOCC::cQijA
protected
SharedTensor2d psi::dfoccwave::DFOCC::cQijB
protected
SharedTensor2d psi::dfoccwave::DFOCC::cQnoA
protected
SharedTensor2d psi::dfoccwave::DFOCC::cQnoB
protected
SharedTensor2d psi::dfoccwave::DFOCC::cQnvA
protected
SharedTensor2d psi::dfoccwave::DFOCC::cQnvB
protected
SharedTensor2d psi::dfoccwave::DFOCC::cQooA
protected
SharedTensor2d psi::dfoccwave::DFOCC::cQooB
protected
SharedTensor2d psi::dfoccwave::DFOCC::cQovA
protected
SharedTensor2d psi::dfoccwave::DFOCC::cQovB
protected
SharedTensor2d psi::dfoccwave::DFOCC::cQso
protected
SharedTensor2d psi::dfoccwave::DFOCC::cQvvA
protected
SharedTensor2d psi::dfoccwave::DFOCC::cQvvB
protected
double psi::dfoccwave::DFOCC::cutoff
protected
SharedTensor2d psi::dfoccwave::DFOCC::CvirA
protected
SharedTensor2d psi::dfoccwave::DFOCC::CvirB
protected
double psi::dfoccwave::DFOCC::DE
protected
string psi::dfoccwave::DFOCC::dertype
protected
bool psi::dfoccwave::DFOCC::df_ints_incore
protected
int psi::dfoccwave::DFOCC::dimtei
protected
string psi::dfoccwave::DFOCC::do_cd
protected
int psi::dfoccwave::DFOCC::do_diis_
protected
bool psi::dfoccwave::DFOCC::do_ppl_hm
protected
string psi::dfoccwave::DFOCC::do_scs
protected
string psi::dfoccwave::DFOCC::do_sos
protected
bool psi::dfoccwave::DFOCC::do_triples_hm
protected
SharedTensor1d psi::dfoccwave::DFOCC::dQ
protected
SharedTensor2d psi::dfoccwave::DFOCC::DQmatA
protected
SharedTensor2d psi::dfoccwave::DFOCC::dQso
protected
SharedTensor1d psi::dfoccwave::DFOCC::DQvecA
protected
SharedTensor1d psi::dfoccwave::DFOCC::dr_pcg
protected
SharedTensor1d psi::dfoccwave::DFOCC::dr_pcgA
protected
SharedTensor1d psi::dfoccwave::DFOCC::dr_pcgB
protected
SharedTensor2d psi::dfoccwave::DFOCC::Dso
protected
SharedTensor2d psi::dfoccwave::DFOCC::DsoA
protected
double psi::dfoccwave::DFOCC::e3_scale
protected
double psi::dfoccwave::DFOCC::E_at
protected
SharedVector psi::dfoccwave::DFOCC::e_orbA
protected
double psi::dfoccwave::DFOCC::E_t
protected
double psi::dfoccwave::DFOCC::Ecc_rdm
protected
double psi::dfoccwave::DFOCC::Eccd
protected
double psi::dfoccwave::DFOCC::Eccd_old
protected
double psi::dfoccwave::DFOCC::EccdAA
protected
double psi::dfoccwave::DFOCC::EccdAB
protected
double psi::dfoccwave::DFOCC::EccdBB
protected
double psi::dfoccwave::DFOCC::EccdL
protected
double psi::dfoccwave::DFOCC::EccdL_old
protected
double psi::dfoccwave::DFOCC::EccdLAA
protected
double psi::dfoccwave::DFOCC::EccdLAB
protected
double psi::dfoccwave::DFOCC::EccdLBB
protected
double psi::dfoccwave::DFOCC::EccL
protected
double psi::dfoccwave::DFOCC::Eccsd
protected
double psi::dfoccwave::DFOCC::Eccsd_at
protected
double psi::dfoccwave::DFOCC::Eccsd_old
protected
double psi::dfoccwave::DFOCC::Eccsd_t
protected
double psi::dfoccwave::DFOCC::EccsdAA
protected
double psi::dfoccwave::DFOCC::EccsdAB
protected
double psi::dfoccwave::DFOCC::EccsdBB
protected
double psi::dfoccwave::DFOCC::EccsdL
protected
double psi::dfoccwave::DFOCC::EccsdL_old
protected
double psi::dfoccwave::DFOCC::EccsdLAA
protected
double psi::dfoccwave::DFOCC::EccsdLAB
protected
double psi::dfoccwave::DFOCC::EccsdLBB
protected
double psi::dfoccwave::DFOCC::Ecorr
protected
double psi::dfoccwave::DFOCC::EcorrL
protected
double psi::dfoccwave::DFOCC::Eelec
protected
SharedTensor1d psi::dfoccwave::DFOCC::eigooA
protected
SharedTensor1d psi::dfoccwave::DFOCC::eigooB
protected
SharedTensor1d psi::dfoccwave::DFOCC::eigvvA
protected
SharedTensor1d psi::dfoccwave::DFOCC::eigvvB
protected
string psi::dfoccwave::DFOCC::ekt_ip_
protected
double psi::dfoccwave::DFOCC::Elccd
protected
double psi::dfoccwave::DFOCC::Elccd_old
protected
double psi::dfoccwave::DFOCC::ElccdAA
protected
double psi::dfoccwave::DFOCC::ElccdAB
protected
double psi::dfoccwave::DFOCC::ElccdBB
protected
double psi::dfoccwave::DFOCC::ElccdL
protected
double psi::dfoccwave::DFOCC::ElccdL_old
protected
double psi::dfoccwave::DFOCC::Emp2
protected
double psi::dfoccwave::DFOCC::Emp2_t1
protected
double psi::dfoccwave::DFOCC::Emp2AA
protected
double psi::dfoccwave::DFOCC::Emp2AB
protected
double psi::dfoccwave::DFOCC::Emp2BB
protected
double psi::dfoccwave::DFOCC::Emp2L
protected
double psi::dfoccwave::DFOCC::Emp2L_old
protected
double psi::dfoccwave::DFOCC::Emp3
protected
double psi::dfoccwave::DFOCC::Emp3AA
protected
double psi::dfoccwave::DFOCC::Emp3AB
protected
double psi::dfoccwave::DFOCC::Emp3BB
protected
double psi::dfoccwave::DFOCC::Emp3L
protected
double psi::dfoccwave::DFOCC::Emp3L_old
protected
double psi::dfoccwave::DFOCC::Enuc
protected
SharedTensor1d psi::dfoccwave::DFOCC::eps_orbA
protected
SharedTensor1d psi::dfoccwave::DFOCC::eps_orbB
protected
double psi::dfoccwave::DFOCC::Eref
protected
SharedTensor2d psi::dfoccwave::DFOCC::errvecsA
protected
SharedTensor2d psi::dfoccwave::DFOCC::errvecsB
protected
double psi::dfoccwave::DFOCC::Escf
protected
double psi::dfoccwave::DFOCC::Escsmp2
protected
double psi::dfoccwave::DFOCC::Escsmp2AA
protected
double psi::dfoccwave::DFOCC::Escsmp2AB
protected
double psi::dfoccwave::DFOCC::Escsmp2BB
protected
double psi::dfoccwave::DFOCC::Escsmp3
protected
double psi::dfoccwave::DFOCC::Escsmp3AA
protected
double psi::dfoccwave::DFOCC::Escsmp3AB
protected
double psi::dfoccwave::DFOCC::Escsmp3BB
protected
double psi::dfoccwave::DFOCC::Escsnmp2
protected
double psi::dfoccwave::DFOCC::Escsnmp2AA
protected
double psi::dfoccwave::DFOCC::Escsnmp2AB
protected
double psi::dfoccwave::DFOCC::Escsnmp2BB
protected
double psi::dfoccwave::DFOCC::Esosmp2
protected
double psi::dfoccwave::DFOCC::Esosmp2AB
protected
double psi::dfoccwave::DFOCC::Esosmp3
protected
double psi::dfoccwave::DFOCC::Esosmp3AB
protected
double psi::dfoccwave::DFOCC::Etotal
protected
int psi::dfoccwave::DFOCC::exp_cutoff
protected
int psi::dfoccwave::DFOCC::exp_int_cutoff
protected
SharedTensor2d psi::dfoccwave::DFOCC::FabA
protected
SharedTensor2d psi::dfoccwave::DFOCC::FabB
protected
SharedTensor2d psi::dfoccwave::DFOCC::FiaA
protected
SharedTensor2d psi::dfoccwave::DFOCC::FiaB
protected
SharedTensor2d psi::dfoccwave::DFOCC::FijA
protected
SharedTensor2d psi::dfoccwave::DFOCC::FijB
protected
SharedTensor2d psi::dfoccwave::DFOCC::FockA
protected
SharedTensor2d psi::dfoccwave::DFOCC::FockB
protected
SharedTensor2d psi::dfoccwave::DFOCC::FooA
protected
SharedTensor2d psi::dfoccwave::DFOCC::FooB
protected
SharedTensor2d psi::dfoccwave::DFOCC::FovA
protected
SharedTensor2d psi::dfoccwave::DFOCC::FovB
protected
string psi::dfoccwave::DFOCC::freeze_core_
protected
SharedTensor2d psi::dfoccwave::DFOCC::FsoA
protected
SharedTensor2d psi::dfoccwave::DFOCC::FsoB
protected
SharedTensor2d psi::dfoccwave::DFOCC::FtabA
protected
SharedTensor2d psi::dfoccwave::DFOCC::FtabB
protected
SharedTensor2d psi::dfoccwave::DFOCC::FtijA
protected
SharedTensor2d psi::dfoccwave::DFOCC::FtijB
protected
SharedTensor2d psi::dfoccwave::DFOCC::FvoA
protected