Psi4
Public Member Functions | Protected Attributes | Private Member Functions | List of all members
psi::sapt::SAPT0 Class Reference

#include <sapt0.h>

Inheritance diagram for psi::sapt::SAPT0:
psi::sapt::SAPT psi::Wavefunction

Public Member Functions

 SAPT0 (SharedWavefunction Dimer, SharedWavefunction MonomerA, SharedWavefunction MonomerB, Options &options, std::shared_ptr< PSIO >psio)
 
virtual ~SAPT0 ()
 
virtual double compute_energy ()
 Compute energy. Subclasses override this function to compute its energy. More...
 
void elst10 ()
 
void exch10 ()
 
void exch10_s2 ()
 
void ind20 ()
 
void ind20r ()
 
void exch_ind20A_B ()
 
void exch_ind20B_A ()
 
void disp20 ()
 
void exch_disp20_n4 ()
 
void exch_disp20_n5 ()
 
- Public Member Functions inherited from psi::sapt::SAPT
 SAPT (SharedWavefunction Dimer, SharedWavefunction MonomerA, SharedWavefunction MonomerB, Options &options, std::shared_ptr< PSIO > psio)
 
virtual ~SAPT ()
 
- 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, std::shared_ptr< BasisSet > ecpbasis)
 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< BasisSetecpbasisset () const
 Returns this wavefunction's ECP basisset. 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 Attributes

bool no_response_
 
bool aio_cphf_
 
bool aio_dfints_
 
bool do_e10_
 
bool do_e20ind_
 
bool do_e20disp_
 
int maxiter_
 
double e_conv_
 
double d_conv_
 
double e_elst10_
 
double e_exch10_
 
double e_exch10_s2_
 
double e_ind20_
 
double e_exch_ind20_
 
double e_disp20_
 
double e_exch_disp20_
 
double e_disp20_ss_
 
double e_disp20_os_
 
double e_exch_disp20_ss_
 
double e_exch_disp20_os_
 
double e_sapt0_
 
double e_sapt0_scs_
 
double ** wBAR_
 
double ** wABS_
 
- Protected Attributes inherited from psi::sapt::SAPT
std::shared_ptr< BasisSetribasis_
 
std::shared_ptr< BasisSetelstbasis_
 
std::shared_ptr< BasisSetzero_
 
size_t nsoA_
 
size_t nmoA_
 
size_t nsoB_
 
size_t nmoB_
 
size_t ndf_
 
size_t noccA_
 
size_t foccA_
 
size_t aoccA_
 
size_t noccB_
 
size_t foccB_
 
size_t aoccB_
 
size_t nvirA_
 
size_t nvirB_
 
int NA_
 
int NB_
 
int natomsA_
 
int natomsB_
 
bool elst_basis_
 
long int mem_
 
double exch_scale_alpha_
 
double enuc_
 
double eHF_
 
double schwarz_
 
double * evalsA_
 
double * evalsB_
 
double * diagAA_
 
double * diagBB_
 
double ** CA_
 
double ** CB_
 
double ** CHFA_
 
double ** CHFB_
 
double ** sAB_
 
double ** vABB_
 
double ** vBAA_
 
double ** vAAB_
 
double ** vBAB_
 
std::shared_ptr< SAPTDenominatordenom_
 
size_t nvec_
 
double ** dAR_
 
double ** dBS_
 
- 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< BasisSetecpbasisset_
 The ECP basis set. 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

virtual void print_header ()
 
virtual void print_results ()
 
void check_memory ()
 
void df_integrals ()
 
void df_integrals_aio ()
 
void w_integrals ()
 
void first_order_terms ()
 
void oo_df_integrals ()
 
SAPTDFInts set_A_AA ()
 
SAPTDFInts set_B_BB ()
 
SAPTDFInts set_A_AR ()
 
SAPTDFInts set_B_BS ()
 
SAPTDFInts set_A_AB ()
 
SAPTDFInts set_B_AB ()
 
SAPTDFInts set_A_RB ()
 
SAPTDFInts set_B_RB ()
 
SAPTDFInts set_A_AS ()
 
SAPTDFInts set_B_AS ()
 
SAPTDFInts set_C_AA ()
 
SAPTDFInts set_C_AR ()
 
SAPTDFInts set_C_RR ()
 
SAPTDFInts set_C_BB ()
 
SAPTDFInts set_C_BS ()
 
SAPTDFInts set_C_SS ()
 
SAPTDFInts set_act_A_AR ()
 
SAPTDFInts set_act_B_BS ()
 
SAPTDFInts set_act_C_AR ()
 
SAPTDFInts set_act_C_BS ()
 
SAPTDFInts set_H2_BS ()
 
SAPTDFInts set_H2_AS ()
 
SAPTDFInts set_H4_AR ()
 
SAPTDFInts set_H4_RB ()
 
SAPTDFInts set_Q2_AR ()
 
SAPTDFInts set_Q6_BS ()
 
SAPTDFInts set_Q12_AS ()
 
SAPTDFInts set_Q12_RB ()
 
SAPTDFInts set_Q13_BS ()
 
SAPTDFInts set_Q14_AR ()
 
Iterator get_iterator (long int, SAPTDFInts *, bool alloc=true)
 
Iterator set_iterator (int, SAPTDFInts *, bool alloc=true)
 
Iterator get_iterator (long int, SAPTDFInts *, SAPTDFInts *, bool alloc=true)
 
Iterator set_iterator (int, SAPTDFInts *, SAPTDFInts *, bool alloc=true)
 
void read_all (SAPTDFInts *)
 
void read_block (Iterator *, SAPTDFInts *)
 
void read_block (Iterator *, SAPTDFInts *, SAPTDFInts *)
 
void ind20rA_B ()
 
void ind20rB_A ()
 
void ind20rA_B_aio ()
 
void ind20rB_A_aio ()
 
void get_denom ()
 
void theta_ar ()
 
void theta_bs ()
 
void test_theta ()
 
void arbs ()
 
void v1 ()
 
void h1 ()
 
double h2 ()
 
void h3 ()
 
double h4 ()
 
void q1 ()
 
double q2 ()
 
void q3 ()
 
void q5 ()
 
double q6 ()
 
void q7 ()
 
void q10 ()
 
void q11 ()
 
void q12 ()
 
double q13 ()
 
double q14 ()
 

Additional Inherited Members

- Static Public Member Functions inherited from psi::Wavefunction
static void initialize_singletons ()
 
- Protected Member Functions inherited from psi::sapt::SAPT
void zero_disk (int, const char *, int, int)
 
- 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)
 

Constructor & Destructor Documentation

psi::sapt::SAPT0::SAPT0 ( SharedWavefunction  Dimer,
SharedWavefunction  MonomerA,
SharedWavefunction  MonomerB,
Options options,
std::shared_ptr< PSIO psio 
)
psi::sapt::SAPT0::~SAPT0 ( )
virtual

Member Function Documentation

void psi::sapt::SAPT0::arbs ( )
private
void psi::sapt::SAPT0::check_memory ( )
private
double psi::sapt::SAPT0::compute_energy ( )
virtual

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

Implements psi::sapt::SAPT.

void psi::sapt::SAPT0::df_integrals ( )
private
void psi::sapt::SAPT0::df_integrals_aio ( )
private
void psi::sapt::SAPT0::disp20 ( )
void psi::sapt::SAPT0::elst10 ( )
void psi::sapt::SAPT0::exch10 ( )
void psi::sapt::SAPT0::exch10_s2 ( )
void psi::sapt::SAPT0::exch_disp20_n4 ( )
void psi::sapt::SAPT0::exch_disp20_n5 ( )
void psi::sapt::SAPT0::exch_ind20A_B ( )
void psi::sapt::SAPT0::exch_ind20B_A ( )
void psi::sapt::SAPT0::first_order_terms ( )
private
void psi::sapt::SAPT0::get_denom ( )
private
Iterator psi::sapt::SAPT0::get_iterator ( long int  mem,
SAPTDFInts intA,
bool  alloc = true 
)
private
Iterator psi::sapt::SAPT0::get_iterator ( long int  mem,
SAPTDFInts intA,
SAPTDFInts intB,
bool  alloc = true 
)
private
void psi::sapt::SAPT0::h1 ( )
private
double psi::sapt::SAPT0::h2 ( )
private
void psi::sapt::SAPT0::h3 ( )
private
double psi::sapt::SAPT0::h4 ( )
private
void psi::sapt::SAPT0::ind20 ( )
void psi::sapt::SAPT0::ind20r ( )
void psi::sapt::SAPT0::ind20rA_B ( )
private
void psi::sapt::SAPT0::ind20rA_B_aio ( )
private
void psi::sapt::SAPT0::ind20rB_A ( )
private
void psi::sapt::SAPT0::ind20rB_A_aio ( )
private
void psi::sapt::SAPT0::oo_df_integrals ( )
private
void psi::sapt::SAPT0::print_header ( )
privatevirtual
void psi::sapt::SAPT0::print_results ( )
privatevirtual
void psi::sapt::SAPT0::q1 ( )
private
void psi::sapt::SAPT0::q10 ( )
private
void psi::sapt::SAPT0::q11 ( )
private
void psi::sapt::SAPT0::q12 ( )
private
double psi::sapt::SAPT0::q13 ( )
private
double psi::sapt::SAPT0::q14 ( )
private
double psi::sapt::SAPT0::q2 ( )
private
void psi::sapt::SAPT0::q3 ( )
private
void psi::sapt::SAPT0::q5 ( )
private
double psi::sapt::SAPT0::q6 ( )
private
void psi::sapt::SAPT0::q7 ( )
private
void psi::sapt::SAPT0::read_all ( SAPTDFInts ints)
private
void psi::sapt::SAPT0::read_block ( Iterator iter,
SAPTDFInts intA 
)
private
void psi::sapt::SAPT0::read_block ( Iterator iter,
SAPTDFInts intA,
SAPTDFInts intB 
)
private
SAPTDFInts psi::sapt::SAPT0::set_A_AA ( )
private
SAPTDFInts psi::sapt::SAPT0::set_A_AB ( )
private
SAPTDFInts psi::sapt::SAPT0::set_A_AR ( )
private
SAPTDFInts psi::sapt::SAPT0::set_A_AS ( )
private
SAPTDFInts psi::sapt::SAPT0::set_A_RB ( )
private
SAPTDFInts psi::sapt::SAPT0::set_act_A_AR ( )
private
SAPTDFInts psi::sapt::SAPT0::set_act_B_BS ( )
private
SAPTDFInts psi::sapt::SAPT0::set_act_C_AR ( )
private
SAPTDFInts psi::sapt::SAPT0::set_act_C_BS ( )
private
SAPTDFInts psi::sapt::SAPT0::set_B_AB ( )
private
SAPTDFInts psi::sapt::SAPT0::set_B_AS ( )
private
SAPTDFInts psi::sapt::SAPT0::set_B_BB ( )
private
SAPTDFInts psi::sapt::SAPT0::set_B_BS ( )
private
SAPTDFInts psi::sapt::SAPT0::set_B_RB ( )
private
SAPTDFInts psi::sapt::SAPT0::set_C_AA ( )
private
SAPTDFInts psi::sapt::SAPT0::set_C_AR ( )
private
SAPTDFInts psi::sapt::SAPT0::set_C_BB ( )
private
SAPTDFInts psi::sapt::SAPT0::set_C_BS ( )
private
SAPTDFInts psi::sapt::SAPT0::set_C_RR ( )
private
SAPTDFInts psi::sapt::SAPT0::set_C_SS ( )
private
SAPTDFInts psi::sapt::SAPT0::set_H2_AS ( )
private
SAPTDFInts psi::sapt::SAPT0::set_H2_BS ( )
private
SAPTDFInts psi::sapt::SAPT0::set_H4_AR ( )
private
SAPTDFInts psi::sapt::SAPT0::set_H4_RB ( )
private
Iterator psi::sapt::SAPT0::set_iterator ( int  length,
SAPTDFInts intA,
bool  alloc = true 
)
private
Iterator psi::sapt::SAPT0::set_iterator ( int  length,
SAPTDFInts intA,
SAPTDFInts intB,
bool  alloc = true 
)
private
SAPTDFInts psi::sapt::SAPT0::set_Q12_AS ( )
private
SAPTDFInts psi::sapt::SAPT0::set_Q12_RB ( )
private
SAPTDFInts psi::sapt::SAPT0::set_Q13_BS ( )
private
SAPTDFInts psi::sapt::SAPT0::set_Q14_AR ( )
private
SAPTDFInts psi::sapt::SAPT0::set_Q2_AR ( )
private
SAPTDFInts psi::sapt::SAPT0::set_Q6_BS ( )
private
void psi::sapt::SAPT0::test_theta ( )
private
void psi::sapt::SAPT0::theta_ar ( )
private
void psi::sapt::SAPT0::theta_bs ( )
private
void psi::sapt::SAPT0::v1 ( )
private
void psi::sapt::SAPT0::w_integrals ( )
private

Member Data Documentation

bool psi::sapt::SAPT0::aio_cphf_
protected
bool psi::sapt::SAPT0::aio_dfints_
protected
double psi::sapt::SAPT0::d_conv_
protected
bool psi::sapt::SAPT0::do_e10_
protected
bool psi::sapt::SAPT0::do_e20disp_
protected
bool psi::sapt::SAPT0::do_e20ind_
protected
double psi::sapt::SAPT0::e_conv_
protected
double psi::sapt::SAPT0::e_disp20_
protected
double psi::sapt::SAPT0::e_disp20_os_
protected
double psi::sapt::SAPT0::e_disp20_ss_
protected
double psi::sapt::SAPT0::e_elst10_
protected
double psi::sapt::SAPT0::e_exch10_
protected
double psi::sapt::SAPT0::e_exch10_s2_
protected
double psi::sapt::SAPT0::e_exch_disp20_
protected
double psi::sapt::SAPT0::e_exch_disp20_os_
protected
double psi::sapt::SAPT0::e_exch_disp20_ss_
protected
double psi::sapt::SAPT0::e_exch_ind20_
protected
double psi::sapt::SAPT0::e_ind20_
protected
double psi::sapt::SAPT0::e_sapt0_
protected
double psi::sapt::SAPT0::e_sapt0_scs_
protected
int psi::sapt::SAPT0::maxiter_
protected
bool psi::sapt::SAPT0::no_response_
protected
double** psi::sapt::SAPT0::wABS_
protected
double** psi::sapt::SAPT0::wBAR_
protected

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