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

#include <occwave.h>

Inheritance diagram for psi::occwave::OCCWave:
psi::Wavefunction

Public Member Functions

 OCCWave (std::shared_ptr< Wavefunction > reference_wavefunction, Options &options)
 
virtual ~OCCWave ()
 
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...
 
int get_print () const
 Returns the print level. 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
 
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 mograd ()
 
void update_mo ()
 
void ccl_energy ()
 
void nbo ()
 
void get_moinfo ()
 
void title ()
 
void semi_canonic ()
 
void ref_energy ()
 
void fock_alpha ()
 
void fock_beta ()
 
void idp ()
 
void idp2 ()
 
void diis (int dimvec, Array2d *vecs, Array2d *errvecs, Array1d *vec_new, Array1d *errvec_new)
 
void kappa_msd ()
 
void kappa_orb_resp ()
 
void kappa_orb_resp_iter ()
 
void orb_resp_pcg_rhf ()
 
void orb_resp_pcg_uhf ()
 
void dump_ints ()
 
void denominators_rhf ()
 
void denominators_uhf ()
 
void gfock ()
 
void trans_ints_rhf ()
 
void trans_ints_uhf ()
 
void tpdm_ref ()
 
void tpdm_corr_opdm ()
 
void tpdm_oovv ()
 
void tpdm_oooo ()
 
void tpdm_ovov ()
 
void tpdm_vovo ()
 
void tpdm_ovvo ()
 
void gfock_diag ()
 
void gfock_oo ()
 
void gfock_vv ()
 
void coord_grad ()
 
void dump_pdms ()
 
void occ_iterations ()
 
void tei_sort_iabc ()
 
void ekt_ip ()
 
void ekt_ea ()
 
void z_vector ()
 
void effective_pdms ()
 
void effective_gfock ()
 
void gfock_ea ()
 
void oeprop ()
 
void s2_response ()
 
void s2_lagrangian ()
 
void omp2_manager ()
 
void mp2_manager ()
 
void omp2_g_int ()
 
void omp2_response_pdms ()
 
void omp2_t2_1st_sc ()
 
void omp2_t2_1st_general ()
 
void omp2_tpdm_oovv ()
 
void omp2_mp2_energy ()
 
void omp2_ip_poles ()
 
void omp2_ea_poles ()
 
void ep2_ip ()
 
void omp3_manager ()
 
void mp3_manager ()
 
void omp3_response_pdms ()
 
void omp3_t2_1st_sc ()
 
void omp3_t2_1st_general ()
 
void omp3_tpdm_vvvv ()
 
void omp3_g_int ()
 
void omp3_mp2_energy ()
 
void w_1st_order ()
 
void v_2nd_order ()
 
void t2_2nd_sc ()
 
void t2_2nd_general ()
 
void mp3_energy ()
 
void omp3_ip_poles ()
 
void omp2_5_manager ()
 
void mp2_5_manager ()
 
void ocepa_manager ()
 
void cepa_manager ()
 
void cepa_iterations ()
 
void ocepa_mp2_energy ()
 
void ocepa_t2_1st_sc ()
 
void ocepa_tpdm_vvvv ()
 
void ocepa_g_int ()
 
void ocepa_response_pdms ()
 
void t2_amps ()
 
void w_int ()
 
void v_int ()
 
void cepa_energy ()
 
void denominators_rmp2 ()
 
void denominators_ump2 ()
 
void trans_ints_rmp2 ()
 
void trans_ints_ump2 ()
 
void t1_1st_sc ()
 
void t1_1st_gen ()
 
- 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

class IntegralTransformints
 
DIISManagert2DiisManager
 
int nmo
 
int nao
 
int nso
 
int nooA
 
int nooB
 
int nvoA
 
int nvoB
 
int nacooA
 
int nacooB
 
int nacso
 
int nacvoA
 
int nacvoB
 
int nirreps
 
int nshell
 
int nfrzc
 
int nfrzv
 
int npop
 
int dimtei
 
int ntri
 
int ntri_so
 
int cc_maxiter
 
int mo_maxiter
 
int exp_tol_Eod
 
int exp_tol_t2
 
int exp_tol_grad
 
int exp_idp_cutoff
 
int exp_mograd_max
 
int exp_cutoff
 
int itr_occ
 
int nhessroot
 
int idp_return
 
int idp_returnA
 
int idp_returnB
 
int num_vecs
 
int nvar
 
int multp
 
int charge
 
int print_
 
int cachelev
 
int nidp
 
int nidp_tot
 
int nidpA
 
int nidpB
 
int conver
 
int mo_optimized
 
int itr_pcg
 
int idp_idx
 
int pcg_maxiter
 
int pcg_conver
 
int do_diis_
 
int itr_diis
 
int time4grad
 
int cc_maxdiis_
 
int cc_mindiis_
 
int incore_iabc_
 
int incore_abcd_
 
int orbs_already_opt
 
int orbs_already_sc
 
int ep_conver
 
int itr_ep
 
int ep_maxiter
 
ULI memory
 
ULI memory_mb_
 
ULI cost_iabc_
 
ULI cost_abcd_
 
double Enuc
 
double sum
 
double Etotal
 
double Eelec
 
double Escf
 
double Eref
 
double Emp2
 
double Emp2_t1
 
double Emp2BB
 
double Emp2AA
 
double Emp2AB
 
double Emp2L
 
double Emp2L_old
 
double Ecorr
 
double EcorrL
 
double Ecc_rdm
 
double Escsmp2
 
double Escsmp2BB
 
double Escsmp2AA
 
double Escsmp2AB
 
double Esosmp2AB
 
double Esosmp2
 
double Escsnmp2
 
double Escsnmp2BB
 
double Escsnmp2AA
 
double Escsmimp2
 
double Escsmimp2BB
 
double Escsmimp2AA
 
double Escsmimp2AB
 
double Escsmp2vdw
 
double Escsmp2vdwBB
 
double Escsmp2vdwAA
 
double Escsmp2vdwAB
 
double Esospimp2AB
 
double Esospimp2
 
double Eopdm
 
double Etpdm
 
double DE
 
double tol_Eod
 
double tol_grad
 
double idp_cutoff
 
double rms_kappa
 
double rms_kappaA
 
double rms_kappaB
 
double rms_wog
 
double rms_wogA
 
double rms_wogB
 
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 tol_t2
 
double rms_t2
 
double rms_t2AA
 
double rms_t2AB
 
double rms_t2BB
 
double rms_l2
 
double mu_ls
 
double sc_ls
 
double lshift_parameter
 
double cutoff
 
double os_scale
 
double ss_scale
 
double sos_scale
 
double sos_scale2
 
double a_pcgA
 
double a_pcgB
 
double b_pcgA
 
double b_pcgB
 
double rms_pcgA
 
double rms_pcgB
 
double rms_pcg
 
double tol_pcg
 
double lambda_damping
 
double omega
 
double rms_t1
 
double rms_t1A
 
double rms_t1B
 
double s2_resp
 
double s2_proj
 
double s2_lag
 
double s2_ref
 
double e3_scale
 
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 Escsnmp3
 
double Escsmimp3
 
double Escsmp3vdw
 
double Esospimp3
 
double Ecepa
 
double Ecepa_old
 
double EcepaAA
 
double EcepaBB
 
double EcepaAB
 
double EcepaL
 
double EcepaL_old
 
double EscscepaBB
 
double EscscepaAA
 
double EscscepaAB
 
double Escscepa
 
double EsoscepaAB
 
double Esoscepa
 
double Escsncepa
 
double Escsmicepa
 
double Escscepavdw
 
double Esospicepa
 
double cepa_os_scale_
 
double cepa_ss_scale_
 
double cepa_sos_scale_
 
double sos_scale_ocepa
 
std::string wfn
 
std::string reference
 
std::string reference_
 
std::string jobtype
 
std::string dertype
 
std::string basis
 
std::string level_shift
 
std::string lineq
 
std::string orth_type
 
std::string natorb
 
std::string semicanonic
 
std::string opt_method
 
std::string hess_type
 
std::string occ_orb_energy
 
std::string do_scs
 
std::string do_sos
 
std::string write_mo_coeff
 
std::string read_mo_coeff
 
std::string scs_type_
 
std::string sos_type_
 
std::string pcg_beta_type_
 
std::string compute_mp3l
 
std::string compute_cepal
 
std::string twopdm_abcd_type
 
std::string wfn_type_
 
std::string compute_ccl
 
std::string orb_resp_solver_
 
std::string ip_poles
 
std::string ea_poles
 
std::string ep_ip_poles
 
std::string ep_ea_poles
 
std::string ekt_ip_
 
std::string ekt_ea_
 
std::string orb_opt_
 
std::string relaxed_
 
std::string sym_gfm_
 
std::string oeprop_
 
std::string comput_s2_
 
int * mopi
 
int * sopi
 
int * occpi
 
int * doccpi
 
int * occpiA
 
int * occpiB
 
int * soccpi
 
int * virtpiA
 
int * virtpiB
 
int * frzcpi
 
int * frzvpi
 
int * adoccpi
 
int * aoccpiA
 
int * aoccpiB
 
int * avirtpiA
 
int * avirtpiB
 
int * mosym
 
int * sosym
 
int * mosym_c1
 
int * PitzerOffset
 
int * pitzer2symblk
 
int * pitzer2symirrep
 
int * occ2symblkA
 
int * occ2symblkB
 
int * virt2symblkA
 
int * virt2symblkB
 
int * qt2pitzerA
 
int * qt2pitzerB
 
int * pitzer2qtA
 
int * pitzer2qtB
 
int * occ_offA
 
int * occ_offB
 
int * vir_offA
 
int * vir_offB
 
int * idprowA
 
int * idprowB
 
int * idpcolA
 
int * idpcolB
 
int * idpirrA
 
int * idpirrB
 
int * oo_pairpiAA
 
int * oo_pairpiAB
 
int * oo_pairpiBB
 
int * ov_pairpiAA
 
int * ov_pairpiAB
 
int * ov_pairpiBB
 
int * vv_pairpiAA
 
int * vv_pairpiAB
 
int * vv_pairpiBB
 
ULIcost_ov_
 
ULIcost_vv_
 
double * evalsA
 
double * evalsB
 
double * evals_c1A
 
double * evals_c1B
 
Array1dwogA
 
Array1dwogB
 
Array1dwog_intA
 
Array1dwog_intB
 
Array1dkappaA
 
Array1dkappaB
 
Array1dkappa
 
Array1dkappa_barA
 
Array1dkappa_barB
 
Array1dkappa_newA
 
Array1dkappa_newB
 
Array1dr_pcgA
 
Array1dr_pcgB
 
Array1dz_pcgA
 
Array1dz_pcgB
 
Array1dp_pcgA
 
Array1dp_pcgB
 
Array1dsigma_pcgA
 
Array1dsigma_pcgB
 
Array1dMinv_pcgA
 
Array1dMinv_pcgB
 
Array1dr_pcg_newA
 
Array1dr_pcg_newB
 
Array1dz_pcg_newA
 
Array1dz_pcg_newB
 
Array1dp_pcg_newA
 
Array1dp_pcg_newB
 
Array1ddr_pcgA
 
Array1ddr_pcgB
 
Array1dzvectorA
 
Array1dzvectorB
 
Array1dzvector
 
Array2dvecsA
 
Array2dvecsB
 
Array2derrvecsA
 
Array2derrvecsB
 
Array2dAorbAA
 
Array2dAorbBB
 
Array2dAorbAB
 
Array2dAorb
 
Array3ioo_pairidxAA
 
Array3ivv_pairidxAA
 
double ** C_pitzerA
 
double ** C_pitzerB
 
SharedMatrix Ca_new
 
SharedMatrix Cb_new
 
SharedMatrix Ca_ref
 
SharedMatrix Cb_ref
 
SharedMatrix Tso
 
SharedMatrix Vso
 
SharedMatrix Hso
 
SharedMatrix HmoA
 
SharedMatrix HmoB
 
SharedMatrix FsoA
 
SharedMatrix FsoB
 
SharedMatrix FockA
 
SharedMatrix FockB
 
SharedMatrix GFock
 
SharedMatrix GFockA
 
SharedMatrix GFockB
 
SharedMatrix Ftilde
 
SharedMatrix FtildeA
 
SharedMatrix FtildeB
 
SharedMatrix UorbA
 
SharedMatrix UorbB
 
SharedMatrix UorbrotA
 
SharedMatrix UorbrotB
 
SharedMatrix KorbA
 
SharedMatrix KorbB
 
SharedMatrix KsqrA
 
SharedMatrix KsqrB
 
SharedMatrix HG1
 
SharedMatrix HG1A
 
SharedMatrix HG1B
 
SharedMatrix gamma1corr
 
SharedMatrix gamma1corrA
 
SharedMatrix gamma1corrB
 
SharedMatrix g1symm
 
SharedMatrix g1symmA
 
SharedMatrix g1symmB
 
SharedMatrix G1tilde
 
SharedMatrix G1tildeA
 
SharedMatrix G1tildeB
 
SharedMatrix Worb
 
SharedMatrix WorbA
 
SharedMatrix WorbB
 
SharedMatrix HCA
 
SharedMatrix HCB
 
SharedMatrix FCA
 
SharedMatrix FCB
 
SharedMatrix GooA
 
SharedMatrix GooB
 
SharedMatrix GvvA
 
SharedMatrix GvvB
 
SharedMatrix ZmatA
 
SharedMatrix ZmatB
 
SharedMatrix t1A
 
SharedMatrix t1B
 
SharedMatrix t1newA
 
SharedMatrix t1newB
 
- 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_
 
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::occwave::OCCWave::OCCWave ( std::shared_ptr< Wavefunction reference_wavefunction,
Options options 
)
psi::occwave::OCCWave::~OCCWave ( )
virtual

Member Function Documentation

void psi::occwave::OCCWave::ccl_energy ( )
protected
void psi::occwave::OCCWave::cepa_energy ( )
protected
void psi::occwave::OCCWave::cepa_iterations ( )
protected
void psi::occwave::OCCWave::cepa_manager ( )
protected
void psi::occwave::OCCWave::common_init ( void  )
private
double psi::occwave::OCCWave::compute_energy ( )
virtual

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

Reimplemented from psi::Wavefunction.

void psi::occwave::OCCWave::coord_grad ( )
protected
void psi::occwave::OCCWave::denominators_rhf ( )
protected
void psi::occwave::OCCWave::denominators_rmp2 ( )
protected
void psi::occwave::OCCWave::denominators_uhf ( )
protected
void psi::occwave::OCCWave::denominators_ump2 ( )
protected
void psi::occwave::OCCWave::diis ( int  dimvec,
Array2d vecs,
Array2d errvecs,
Array1d vec_new,
Array1d errvec_new 
)
protected
void psi::occwave::OCCWave::dump_ints ( )
protected
void psi::occwave::OCCWave::dump_pdms ( )
protected
void psi::occwave::OCCWave::effective_gfock ( )
protected
void psi::occwave::OCCWave::effective_pdms ( )
protected
void psi::occwave::OCCWave::ekt_ea ( )
protected
void psi::occwave::OCCWave::ekt_ip ( )
protected
void psi::occwave::OCCWave::ep2_ip ( )
protected
void psi::occwave::OCCWave::fock_alpha ( )
protected
void psi::occwave::OCCWave::fock_beta ( )
protected
void psi::occwave::OCCWave::get_moinfo ( void  )
protected
void psi::occwave::OCCWave::gfock ( )
protected
void psi::occwave::OCCWave::gfock_diag ( )
protected
void psi::occwave::OCCWave::gfock_ea ( )
protected
void psi::occwave::OCCWave::gfock_oo ( )
protected
void psi::occwave::OCCWave::gfock_vv ( )
protected
void psi::occwave::OCCWave::idp ( )
protected
void psi::occwave::OCCWave::idp2 ( )
protected
void psi::occwave::OCCWave::kappa_msd ( )
protected
void psi::occwave::OCCWave::kappa_orb_resp ( )
protected
void psi::occwave::OCCWave::kappa_orb_resp_iter ( )
protected
void psi::occwave::OCCWave::mem_release ( )
protected
void psi::occwave::OCCWave::mograd ( )
protected
void psi::occwave::OCCWave::mp2_5_manager ( )
protected
void psi::occwave::OCCWave::mp2_manager ( )
protected
void psi::occwave::OCCWave::mp3_energy ( )
protected
void psi::occwave::OCCWave::mp3_manager ( )
protected
void psi::occwave::OCCWave::nbo ( )
protected
void psi::occwave::OCCWave::occ_iterations ( )
protected
void psi::occwave::OCCWave::ocepa_g_int ( )
protected
void psi::occwave::OCCWave::ocepa_manager ( )
protected
void psi::occwave::OCCWave::ocepa_mp2_energy ( )
protected
void psi::occwave::OCCWave::ocepa_response_pdms ( )
protected
void psi::occwave::OCCWave::ocepa_t2_1st_sc ( )
protected
void psi::occwave::OCCWave::ocepa_tpdm_vvvv ( )
protected
void psi::occwave::OCCWave::oeprop ( )
protected
void psi::occwave::OCCWave::omp2_5_manager ( )
protected
void psi::occwave::OCCWave::omp2_ea_poles ( )
protected
void psi::occwave::OCCWave::omp2_g_int ( )
protected
void psi::occwave::OCCWave::omp2_ip_poles ( )
protected
void psi::occwave::OCCWave::omp2_manager ( )
protected
void psi::occwave::OCCWave::omp2_mp2_energy ( )
protected
void psi::occwave::OCCWave::omp2_response_pdms ( )
protected
void psi::occwave::OCCWave::omp2_t2_1st_general ( )
protected
void psi::occwave::OCCWave::omp2_t2_1st_sc ( )
protected
void psi::occwave::OCCWave::omp2_tpdm_oovv ( )
protected
void psi::occwave::OCCWave::omp3_g_int ( )
protected
void psi::occwave::OCCWave::omp3_ip_poles ( )
protected
void psi::occwave::OCCWave::omp3_manager ( )
protected
void psi::occwave::OCCWave::omp3_mp2_energy ( )
protected
void psi::occwave::OCCWave::omp3_response_pdms ( )
protected
void psi::occwave::OCCWave::omp3_t2_1st_general ( )
protected
void psi::occwave::OCCWave::omp3_t2_1st_sc ( )
protected
void psi::occwave::OCCWave::omp3_tpdm_vvvv ( )
protected
void psi::occwave::OCCWave::orb_resp_pcg_rhf ( )
protected
void psi::occwave::OCCWave::orb_resp_pcg_uhf ( )
protected
void psi::occwave::OCCWave::ref_energy ( )
protected
void psi::occwave::OCCWave::s2_lagrangian ( )
protected
void psi::occwave::OCCWave::s2_response ( )
protected
void psi::occwave::OCCWave::semi_canonic ( )
protected
void psi::occwave::OCCWave::t1_1st_gen ( )
protected
void psi::occwave::OCCWave::t1_1st_sc ( )
protected
void psi::occwave::OCCWave::t2_2nd_general ( )
protected
void psi::occwave::OCCWave::t2_2nd_sc ( )
protected
void psi::occwave::OCCWave::t2_amps ( )
protected
void psi::occwave::OCCWave::tei_sort_iabc ( )
protected
void psi::occwave::OCCWave::title ( void  )
protected
void psi::occwave::OCCWave::tpdm_corr_opdm ( )
protected
void psi::occwave::OCCWave::tpdm_oooo ( )
protected
void psi::occwave::OCCWave::tpdm_oovv ( )
protected
void psi::occwave::OCCWave::tpdm_ovov ( )
protected
void psi::occwave::OCCWave::tpdm_ovvo ( )
protected
void psi::occwave::OCCWave::tpdm_ref ( )
protected
void psi::occwave::OCCWave::tpdm_vovo ( )
protected
void psi::occwave::OCCWave::trans_ints_rhf ( )
protected
void psi::occwave::OCCWave::trans_ints_rmp2 ( )
protected
void psi::occwave::OCCWave::trans_ints_uhf ( )
protected
void psi::occwave::OCCWave::trans_ints_ump2 ( )
protected
void psi::occwave::OCCWave::update_mo ( )
protected
void psi::occwave::OCCWave::v_2nd_order ( )
protected
void psi::occwave::OCCWave::v_int ( )
protected
void psi::occwave::OCCWave::w_1st_order ( )
protected
void psi::occwave::OCCWave::w_int ( )
protected
void psi::occwave::OCCWave::z_vector ( )
protected

Member Data Documentation

double psi::occwave::OCCWave::a_pcgA
protected
double psi::occwave::OCCWave::a_pcgB
protected
int* psi::occwave::OCCWave::adoccpi
protected
int* psi::occwave::OCCWave::aoccpiA
protected
int* psi::occwave::OCCWave::aoccpiB
protected
Array2d* psi::occwave::OCCWave::Aorb
protected
Array2d* psi::occwave::OCCWave::AorbAA
protected
Array2d* psi::occwave::OCCWave::AorbAB
protected
Array2d* psi::occwave::OCCWave::AorbBB
protected
int* psi::occwave::OCCWave::avirtpiA
protected
int* psi::occwave::OCCWave::avirtpiB
protected
double psi::occwave::OCCWave::b_pcgA
protected
double psi::occwave::OCCWave::b_pcgB
protected
std::string psi::occwave::OCCWave::basis
protected
double psi::occwave::OCCWave::biggest_kappa
protected
double psi::occwave::OCCWave::biggest_kappaA
protected
double psi::occwave::OCCWave::biggest_kappaB
protected
double psi::occwave::OCCWave::biggest_mograd
protected
double psi::occwave::OCCWave::biggest_mogradA
protected
double psi::occwave::OCCWave::biggest_mogradB
protected
double** psi::occwave::OCCWave::C_pitzerA
protected
double** psi::occwave::OCCWave::C_pitzerB
protected
SharedMatrix psi::occwave::OCCWave::Ca_new
protected
SharedMatrix psi::occwave::OCCWave::Ca_ref
protected
int psi::occwave::OCCWave::cachelev
protected
SharedMatrix psi::occwave::OCCWave::Cb_new
protected
SharedMatrix psi::occwave::OCCWave::Cb_ref
protected
int psi::occwave::OCCWave::cc_maxdiis_
protected
int psi::occwave::OCCWave::cc_maxiter
protected
int psi::occwave::OCCWave::cc_mindiis_
protected
double psi::occwave::OCCWave::cepa_os_scale_
protected
double psi::occwave::OCCWave::cepa_sos_scale_
protected
double psi::occwave::OCCWave::cepa_ss_scale_
protected
int psi::occwave::OCCWave::charge
protected
std::string psi::occwave::OCCWave::comput_s2_
protected
std::string psi::occwave::OCCWave::compute_ccl
protected
std::string psi::occwave::OCCWave::compute_cepal
protected
std::string psi::occwave::OCCWave::compute_mp3l
protected
int psi::occwave::OCCWave::conver
protected
ULI psi::occwave::OCCWave::cost_abcd_
protected
ULI psi::occwave::OCCWave::cost_iabc_
protected
ULI* psi::occwave::OCCWave::cost_ov_
protected
ULI* psi::occwave::OCCWave::cost_vv_
protected
double psi::occwave::OCCWave::cutoff
protected
double psi::occwave::OCCWave::DE
protected
std::string psi::occwave::OCCWave::dertype
protected
int psi::occwave::OCCWave::dimtei
protected
int psi::occwave::OCCWave::do_diis_
protected
std::string psi::occwave::OCCWave::do_scs
protected
std::string psi::occwave::OCCWave::do_sos
protected
int* psi::occwave::OCCWave::doccpi
protected
Array1d* psi::occwave::OCCWave::dr_pcgA
protected
Array1d* psi::occwave::OCCWave::dr_pcgB
protected
double psi::occwave::OCCWave::e3_scale
protected
std::string psi::occwave::OCCWave::ea_poles
protected
double psi::occwave::OCCWave::Ecc_rdm
protected
double psi::occwave::OCCWave::Ecepa
protected
double psi::occwave::OCCWave::Ecepa_old
protected
double psi::occwave::OCCWave::EcepaAA
protected
double psi::occwave::OCCWave::EcepaAB
protected
double psi::occwave::OCCWave::EcepaBB
protected
double psi::occwave::OCCWave::EcepaL
protected
double psi::occwave::OCCWave::EcepaL_old
protected
double psi::occwave::OCCWave::Ecorr
protected
double psi::occwave::OCCWave::EcorrL
protected
double psi::occwave::OCCWave::Eelec
protected
std::string psi::occwave::OCCWave::ekt_ea_
protected
std::string psi::occwave::OCCWave::ekt_ip_
protected
double psi::occwave::OCCWave::Emp2
protected
double psi::occwave::OCCWave::Emp2_t1
protected
double psi::occwave::OCCWave::Emp2AA
protected
double psi::occwave::OCCWave::Emp2AB
protected
double psi::occwave::OCCWave::Emp2BB
protected
double psi::occwave::OCCWave::Emp2L
protected
double psi::occwave::OCCWave::Emp2L_old
protected
double psi::occwave::OCCWave::Emp3
protected
double psi::occwave::OCCWave::Emp3AA
protected
double psi::occwave::OCCWave::Emp3AB
protected
double psi::occwave::OCCWave::Emp3BB
protected
double psi::occwave::OCCWave::Emp3L
protected
double psi::occwave::OCCWave::Emp3L_old
protected
double psi::occwave::OCCWave::Enuc
protected
double psi::occwave::OCCWave::Eopdm
protected
int psi::occwave::OCCWave::ep_conver
protected
std::string psi::occwave::OCCWave::ep_ea_poles
protected
std::string psi::occwave::OCCWave::ep_ip_poles
protected
int psi::occwave::OCCWave::ep_maxiter
protected
double psi::occwave::OCCWave::Eref
protected
Array2d* psi::occwave::OCCWave::errvecsA
protected
Array2d* psi::occwave::OCCWave::errvecsB
protected
double psi::occwave::OCCWave::Escf
protected
double psi::occwave::OCCWave::Escscepa
protected
double psi::occwave::OCCWave::EscscepaAA
protected
double psi::occwave::OCCWave::EscscepaAB
protected
double psi::occwave::OCCWave::EscscepaBB
protected
double psi::occwave::OCCWave::Escscepavdw
protected
double psi::occwave::OCCWave::Escsmicepa
protected
double psi::occwave::OCCWave::Escsmimp2
protected
double psi::occwave::OCCWave::Escsmimp2AA
protected
double psi::occwave::OCCWave::Escsmimp2AB
protected
double psi::occwave::OCCWave::Escsmimp2BB
protected
double psi::occwave::OCCWave::Escsmimp3
protected
double psi::occwave::OCCWave::Escsmp2
protected
double psi::occwave::OCCWave::Escsmp2AA
protected
double psi::occwave::OCCWave::Escsmp2AB
protected
double psi::occwave::OCCWave::Escsmp2BB
protected
double psi::occwave::OCCWave::Escsmp2vdw
protected
double psi::occwave::OCCWave::Escsmp2vdwAA
protected
double psi::occwave::OCCWave::Escsmp2vdwAB
protected
double psi::occwave::OCCWave::Escsmp2vdwBB
protected
double psi::occwave::OCCWave::Escsmp3
protected
double psi::occwave::OCCWave::Escsmp3AA
protected
double psi::occwave::OCCWave::Escsmp3AB
protected
double psi::occwave::OCCWave::Escsmp3BB
protected
double psi::occwave::OCCWave::Escsmp3vdw
protected
double psi::occwave::OCCWave::Escsncepa
protected
double psi::occwave::OCCWave::Escsnmp2
protected
double psi::occwave::OCCWave::Escsnmp2AA
protected
double psi::occwave::OCCWave::Escsnmp2BB
protected
double psi::occwave::OCCWave::Escsnmp3
protected
double psi::occwave::OCCWave::Esoscepa
protected
double psi::occwave::OCCWave::EsoscepaAB
protected
double psi::occwave::OCCWave::Esosmp2
protected
double psi::occwave::OCCWave::Esosmp2AB
protected
double psi::occwave::OCCWave::Esosmp3
protected
double psi::occwave::OCCWave::Esosmp3AB
protected
double psi::occwave::OCCWave::Esospicepa
protected
double psi::occwave::OCCWave::Esospimp2
protected
double psi::occwave::OCCWave::Esospimp2AB
protected
double psi::occwave::OCCWave::Esospimp3
protected
double psi::occwave::OCCWave::Etotal
protected
double psi::occwave::OCCWave::Etpdm
protected
double* psi::occwave::OCCWave::evals_c1A
protected
double* psi::occwave::OCCWave::evals_c1B
protected
double* psi::occwave::OCCWave::evalsA
protected
double* psi::occwave::OCCWave::evalsB
protected
int psi::occwave::OCCWave::exp_cutoff
protected
int psi::occwave::OCCWave::exp_idp_cutoff
protected
int psi::occwave::OCCWave::exp_mograd_max
protected
int psi::occwave::OCCWave::exp_tol_Eod
protected
int psi::occwave::OCCWave::exp_tol_grad
protected
int psi::occwave::OCCWave::exp_tol_t2
protected
SharedMatrix psi::occwave::OCCWave::FCA
protected
SharedMatrix psi::occwave::OCCWave::FCB
protected
SharedMatrix psi::occwave::OCCWave::FockA
protected
SharedMatrix psi::occwave::OCCWave::FockB
protected
int* psi::occwave::OCCWave::frzcpi
protected
int* psi::occwave::OCCWave::frzvpi
protected
SharedMatrix psi::occwave::OCCWave::FsoA
protected
SharedMatrix psi::occwave::OCCWave::FsoB
protected
SharedMatrix psi::occwave::OCCWave::Ftilde
protected
SharedMatrix psi::occwave::OCCWave::FtildeA
protected
SharedMatrix psi::occwave::OCCWave::FtildeB
protected
SharedMatrix psi::occwave::OCCWave::g1symm
protected
SharedMatrix psi::occwave::OCCWave::g1symmA
protected
SharedMatrix psi::occwave::OCCWave::g1symmB
protected
SharedMatrix psi::occwave::OCCWave::G1tilde
protected
SharedMatrix psi::occwave::OCCWave::G1tildeA
protected
SharedMatrix psi::occwave::OCCWave::G1tildeB
protected
SharedMatrix psi::occwave::OCCWave::gamma1corr
protected
SharedMatrix psi::occwave::OCCWave::gamma1corrA
protected
SharedMatrix psi::occwave::OCCWave::gamma1corrB
protected
SharedMatrix psi::occwave::OCCWave::GFock
protected
SharedMatrix psi::occwave::OCCWave::GFockA
protected
SharedMatrix psi::occwave::OCCWave::GFockB
protected
SharedMatrix psi::occwave::OCCWave::GooA
protected
SharedMatrix psi::occwave::OCCWave::GooB
protected
SharedMatrix psi::occwave::OCCWave::GvvA
protected
SharedMatrix psi::occwave::OCCWave::GvvB
protected
SharedMatrix psi::occwave::OCCWave::HCA
protected
SharedMatrix psi::occwave::OCCWave::HCB
protected
std::string psi::occwave::OCCWave::hess_type
protected
SharedMatrix psi::occwave::OCCWave::HG1
protected
SharedMatrix psi::occwave::OCCWave::HG1A
protected
SharedMatrix psi::occwave::OCCWave::HG1B
protected
SharedMatrix psi::occwave::OCCWave::HmoA
protected
SharedMatrix psi::occwave::OCCWave::HmoB
protected
SharedMatrix psi::occwave::OCCWave::Hso
protected
double psi::occwave::OCCWave::idp_cutoff
protected
int psi::occwave::OCCWave::idp_idx
protected
int psi::occwave::OCCWave::idp_return
protected
int psi::occwave::OCCWave::idp_returnA
protected
int psi::occwave::OCCWave::idp_returnB
protected
int* psi::occwave::OCCWave::idpcolA
protected
int* psi::occwave::OCCWave::idpcolB
protected
int* psi::occwave::OCCWave::idpirrA
protected
int* psi::occwave::OCCWave::idpirrB
protected
int* psi::occwave::OCCWave::idprowA
protected
int* psi::occwave::OCCWave::idprowB
protected
int psi::occwave::OCCWave::incore_abcd_
protected
int psi::occwave::OCCWave::incore_iabc_
protected
class IntegralTransform* psi::occwave::OCCWave::ints
protected
std::string psi::occwave::OCCWave::ip_poles
protected
int psi::occwave::OCCWave::itr_diis
protected
int psi::occwave::OCCWave::itr_ep
protected
int psi::occwave::OCCWave::itr_occ
protected
int psi::occwave::OCCWave::itr_pcg
protected
std::string psi::occwave::OCCWave::jobtype
protected
Array1d* psi::occwave::OCCWave::kappa
protected
Array1d* psi::occwave::OCCWave::kappa_barA
protected
Array1d* psi::occwave::OCCWave::kappa_barB
protected
Array1d* psi::occwave::OCCWave::kappa_newA
protected
Array1d* psi::occwave::OCCWave::kappa_newB
protected
Array1d* psi::occwave::OCCWave::kappaA
protected
Array1d* psi::occwave::OCCWave::kappaB
protected
SharedMatrix psi::occwave::OCCWave::KorbA
protected
SharedMatrix psi::occwave::OCCWave::KorbB
protected
SharedMatrix psi::occwave::OCCWave::KsqrA
protected
SharedMatrix psi::occwave::OCCWave::KsqrB
protected
double psi::occwave::OCCWave::lambda_damping
protected
std::string psi::occwave::OCCWave::level_shift
protected
std::string psi::occwave::OCCWave::lineq
protected
double psi::occwave::OCCWave::lshift_parameter
protected
ULI psi::occwave::OCCWave::memory
protected
ULI psi::occwave::OCCWave::memory_mb_
protected
Array1d* psi::occwave::OCCWave::Minv_pcgA
protected
Array1d* psi::occwave::OCCWave::Minv_pcgB
protected
int psi::occwave::OCCWave::mo_maxiter
protected
int psi::occwave::OCCWave::mo_optimized
protected
double psi::occwave::OCCWave::mograd_max
protected
int* psi::occwave::OCCWave::mopi
protected
int* psi::occwave::OCCWave::mosym
protected
int* psi::occwave::OCCWave::mosym_c1
protected
double psi::occwave::OCCWave::mu_ls
protected
int psi::occwave::OCCWave::multp
protected
int psi::occwave::OCCWave::nacooA
protected
int psi::occwave::OCCWave::nacooB
protected
int psi::occwave::OCCWave::nacso
protected
int psi::occwave::OCCWave::nacvoA
protected
int psi::occwave::OCCWave::nacvoB
protected
int psi::occwave::OCCWave::nao
protected
std::string psi::occwave::OCCWave::natorb
protected
int psi::occwave::OCCWave::nfrzc
protected
int psi::occwave::OCCWave::nfrzv
protected
int psi::occwave::OCCWave::nhessroot
protected
int psi::occwave::OCCWave::nidp
protected
int psi::occwave::OCCWave::nidp_tot
protected
int psi::occwave::OCCWave::nidpA
protected
int psi::occwave::OCCWave::nidpB
protected
int psi::occwave::OCCWave::nirreps
protected
int psi::occwave::OCCWave::nmo
protected
int psi::occwave::OCCWave::nooA
protected
int psi::occwave::OCCWave::nooB
protected
int psi::occwave::OCCWave::npop
protected
int psi::occwave::OCCWave::nshell
protected
int psi::occwave::OCCWave::nso
protected
int psi::occwave::OCCWave::ntri
protected
int psi::occwave::OCCWave::ntri_so
protected
int psi::occwave::OCCWave::num_vecs
protected
int psi::occwave::OCCWave::nvar
protected
int psi::occwave::OCCWave::nvoA
protected
int psi::occwave::OCCWave::nvoB
protected
int* psi::occwave::OCCWave::occ2symblkA
protected
int* psi::occwave::OCCWave::occ2symblkB
protected
int* psi::occwave::OCCWave::occ_offA
protected
int* psi::occwave::OCCWave::occ_offB
protected
std::string psi::occwave::OCCWave::occ_orb_energy
protected
int* psi::occwave::OCCWave::occpi
protected
int* psi::occwave::OCCWave::occpiA
protected
int* psi::occwave::OCCWave::occpiB
protected
std::string psi::occwave::OCCWave::oeprop_
protected
double psi::occwave::OCCWave::omega
protected
Array3i* psi::occwave::OCCWave::oo_pairidxAA
protected
int* psi::occwave::OCCWave::oo_pairpiAA
protected
int* psi::occwave::OCCWave::oo_pairpiAB
protected
int* psi::occwave::OCCWave::oo_pairpiBB
protected
std::string psi::occwave::OCCWave::opt_method
protected
std::string psi::occwave::OCCWave::orb_opt_
protected
std::string psi::occwave::OCCWave::orb_resp_solver_
protected
int psi::occwave::OCCWave::orbs_already_opt
protected
int psi::occwave::OCCWave::orbs_already_sc
protected
std::string psi::occwave::OCCWave::orth_type
protected
double psi::occwave::OCCWave::os_scale
protected
int* psi::occwave::OCCWave::ov_pairpiAA
protected
int* psi::occwave::OCCWave::ov_pairpiAB
protected
int* psi::occwave::OCCWave::ov_pairpiBB
protected
Array1d* psi::occwave::OCCWave::p_pcg_newA
protected
Array1d* psi::occwave::OCCWave::p_pcg_newB
protected
Array1d* psi::occwave::OCCWave::p_pcgA
protected
Array1d* psi::occwave::OCCWave::p_pcgB
protected
std::string psi::occwave::OCCWave::pcg_beta_type_
protected
int psi::occwave::OCCWave::pcg_conver
protected
int psi::occwave::OCCWave::pcg_maxiter
protected
int* psi::occwave::OCCWave::pitzer2qtA
protected
int* psi::occwave::OCCWave::pitzer2qtB
protected
int* psi::occwave::OCCWave::pitzer2symblk
protected
int* psi::occwave::OCCWave::pitzer2symirrep
protected
int* psi::occwave::OCCWave::PitzerOffset
protected
int psi::occwave::OCCWave::print_
protected
int* psi::occwave::OCCWave::qt2pitzerA
protected
int* psi::occwave::OCCWave::qt2pitzerB
protected
Array1d* psi::occwave::OCCWave::r_pcg_newA
protected
Array1d* psi::occwave::OCCWave::r_pcg_newB
protected
Array1d* psi::occwave::OCCWave::r_pcgA
protected
Array1d* psi::occwave::OCCWave::r_pcgB
protected
std::string psi::occwave::OCCWave::read_mo_coeff
protected
std::string psi::occwave::OCCWave::reference
protected
std::string psi::occwave::OCCWave::reference_
protected
std::string psi::occwave::OCCWave::relaxed_
protected
double psi::occwave::OCCWave::rms_kappa
protected
double psi::occwave::OCCWave::rms_kappaA
protected
double psi::occwave::OCCWave::rms_kappaB
protected
double psi::occwave::OCCWave::rms_l2
protected
double psi::occwave::OCCWave::rms_pcg
protected
double psi::occwave::OCCWave::rms_pcgA
protected
double psi::occwave::OCCWave::rms_pcgB
protected
double psi::occwave::OCCWave::rms_t1
protected
double psi::occwave::OCCWave::rms_t1A
protected
double psi::occwave::OCCWave::rms_t1B
protected
double psi::occwave::OCCWave::rms_t2
protected
double psi::occwave::OCCWave::rms_t2AA
protected
double psi::occwave::OCCWave::rms_t2AB
protected
double psi::occwave::OCCWave::rms_t2BB
protected
double psi::occwave::OCCWave::rms_wog
protected
double psi::occwave::OCCWave::rms_wogA
protected
double psi::occwave::OCCWave::rms_wogB
protected
double psi::occwave::OCCWave::s2_lag
protected
double psi::occwave::OCCWave::s2_proj
protected
double psi::occwave::OCCWave::s2_ref
protected
double psi::occwave::OCCWave::s2_resp
protected
double psi::occwave::OCCWave::sc_ls
protected
std::string psi::occwave::OCCWave::scs_type_
protected
std::string psi::occwave::OCCWave::semicanonic
protected
Array1d* psi::occwave::OCCWave::sigma_pcgA
protected
Array1d* psi::occwave::OCCWave::sigma_pcgB
protected
int* psi::occwave::OCCWave::soccpi
protected
int* psi::occwave::OCCWave::sopi
protected
double psi::occwave::OCCWave::sos_scale
protected
double psi::occwave::OCCWave::sos_scale2
protected
double psi::occwave::OCCWave::sos_scale_ocepa
protected
std::string psi::occwave::OCCWave::sos_type_
protected
int* psi::occwave::OCCWave::sosym
protected
double psi::occwave::OCCWave::ss_scale
protected
double psi::occwave::OCCWave::step_max
protected
double psi::occwave::OCCWave::sum
protected
std::string psi::occwave::OCCWave::sym_gfm_
protected
SharedMatrix psi::occwave::OCCWave::t1A
protected
SharedMatrix psi::occwave::OCCWave::t1B
protected
SharedMatrix psi::occwave::OCCWave::t1newA
protected
SharedMatrix psi::occwave::OCCWave::t1newB
protected
DIISManager* psi::occwave::OCCWave::t2DiisManager
protected
int psi::occwave::OCCWave::time4grad
protected
double psi::occwave::OCCWave::tol_Eod
protected
double psi::occwave::OCCWave::tol_grad
protected
double psi::occwave::OCCWave::tol_pcg
protected
double psi::occwave::OCCWave::tol_t2
protected
SharedMatrix psi::occwave::OCCWave::Tso
protected
std::string psi::occwave::OCCWave::twopdm_abcd_type
protected
SharedMatrix psi::occwave::OCCWave::UorbA
protected
SharedMatrix psi::occwave::OCCWave::UorbB
protected
SharedMatrix psi::occwave::OCCWave::UorbrotA
protected
SharedMatrix psi::occwave::OCCWave::UorbrotB
protected
Array2d* psi::occwave::OCCWave::vecsA
protected
Array2d* psi::occwave::OCCWave::vecsB
protected
int* psi::occwave::OCCWave::vir_offA
protected
int* psi::occwave::OCCWave::vir_offB
protected
int* psi::occwave::OCCWave::virt2symblkA
protected
int* psi::occwave::OCCWave::virt2symblkB
protected
int* psi::occwave::OCCWave::virtpiA
protected
int* psi::occwave::OCCWave::virtpiB
protected
SharedMatrix psi::occwave::OCCWave::Vso
protected
Array3i* psi::occwave::OCCWave::vv_pairidxAA
protected
int* psi::occwave::OCCWave::vv_pairpiAA
protected
int* psi::occwave::OCCWave::vv_pairpiAB
protected
int* psi::occwave::OCCWave::vv_pairpiBB
protected
std::string psi::occwave::OCCWave::wfn
protected
std::string psi::occwave::OCCWave::wfn_type_
protected
Array1d* psi::occwave::OCCWave::wog_intA
protected
Array1d* psi::occwave::OCCWave::wog_intB
protected
Array1d* psi::occwave::OCCWave::wogA
protected
Array1d* psi::occwave::OCCWave::wogB
protected
SharedMatrix psi::occwave::OCCWave::Worb
protected
SharedMatrix psi::occwave::OCCWave::WorbA
protected
SharedMatrix psi::occwave::OCCWave::WorbB
protected
std::string psi::occwave::OCCWave::write_mo_coeff
protected
Array1d* psi::occwave::OCCWave::z_pcg_newA
protected
Array1d* psi::occwave::OCCWave::z_pcg_newB
protected
Array1d* psi::occwave::OCCWave::z_pcgA
protected
Array1d* psi::occwave::OCCWave::z_pcgB
protected
SharedMatrix psi::occwave::OCCWave::ZmatA
protected
SharedMatrix psi::occwave::OCCWave::ZmatB
protected
Array1d* psi::occwave::OCCWave::zvector
protected
Array1d* psi::occwave::OCCWave::zvectorA
protected
Array1d* psi::occwave::OCCWave::zvectorB
protected

The documentation for this class was generated from the following files: