sc::r12intevalinfo(3)

NAME

sc::R12IntEvalInfo - Class R12IntEvalInfo contains information necessary for R12 intermediate evaluators.

SYNOPSIS

#include <vxb_eval_info.h>
Inherits sc::SavableState.
Public Types
enum StoreMethod { mem_posix =  0, posix =  1, mem_mpi =  2, mpi =  3,
    mem_only =  4 }
    Describes the method of storing transformed MO integrals. See
    MBPT2_R12.
Public Member Functions
R12IntEvalInfo (StateIn &)
R12IntEvalInfo (MBPT2_R12 *)
    Constructs an R12IntEvalInfo object using data from the MBPT2_R12
    object.
void save_data_state (StateOut &)
    Save the base classes (with save_data_state) and the members in the
    same order that the StateIn CTOR initializes them.
void set_dynamic (bool dynamic)
    Sets whether to use dynamic load balancing in parallel MO
    transformations.
void set_print_percent (double print_percent)
    Sets how frequently updates of progress are printed out. Default is
    10%.
void set_debug_level (int debug)
    Set debug level. Default is 0.
void set_ints_method (const StoreMethod method)
    Sets the method of storing transformed MO integrals.
void set_ints_file (const std::string &filename)
    Sets name of the file used to store transformed integrals.
void set_memory (const size_t nbytes)
    Sets the amount of memory to use for the calculation.
void set_absmethod (LinearR12::ABSMethod abs_method)
    Sets the ABS approach to be used (ABS or CABS).
Wavefunction * wfn () const
Ref< SCF > ref () const
Ref< Integral > integral () const
Ref< GaussianBasisSet > basis () const
    Returns the orbital basis set (OBS) object.
Ref< GaussianBasisSet > basis_vir () const
    Returns the virtuals basis set (VBS) object.
Ref< GaussianBasisSet > basis_ri () const
    Returns the resolution-of-the-identity basis set (RIBS) object.
Ref< SCMatrixKit > matrixkit () const
Ref< MemoryGrp > mem () const
Ref< MessageGrp > msg () const
Ref< ThreadGrp > thr () const
bool dynamic () const
double print_percent () const
int debug_level () const
const StoreMethod ints_method () const
const std::string & ints_file () const
const size_t memory () const
const int nocc () const
const int nocc_act () const
const int nfzc () const
const int nvir () const
const int nvir_act () const
const int nfzv () const
LinearR12::ABSMethod abs_method () const
Ref< MOIndexSpace > mo_space () const
    Returns the MOIndexSpace object for symmetry-blocked MOs in OBS.
Ref< MOIndexSpace > obs_space () const
    Returns the MOIndexSpace object for energy-sorted MOs in OBS.
Ref< MOIndexSpace > act_occ_space () const
    Returns the MOIndexSpace object for the active occupied MOs.
Ref< MOIndexSpace > act_vir_space () const
    Returns the MOIndexSpace object for the active unoccupied MOs.
Ref< MOIndexSpace > occ_space () const
    Returns the MOIndexSpace object for all occupied MOs sorted by
    energy.
Ref< MOIndexSpace > occ_space_symblk () const
    Returns the MOIndexSpace object for all occupied MOs symmetry    blocked.
Ref< MOIndexSpace > vir_space () const
    Returns the MOIndexSpace object for all unoccupied MOs ordered by
    energy.
Ref< MOIndexSpace > vir_space_symblk () const
    Returns the MOIndexSpace object for all unoccupied MOs ordered by
    symmetry.
Ref< MOIndexSpace > abs_space () const
    Returns the MOIndexSpace object for ABS.
Ref< MOIndexSpace > ribs_space () const
    Returns the MOIndexSpace object for RI-BS.
Ref< MOIntsTransformFactory > tfactory () const
    Returns the MOIntsTransformFactory object.
Static Public Member Functions
static Ref< MOIndexSpace > orthog_comp (const Ref< MOIndexSpace >
    &space1, const Ref< MOIndexSpace > &space2, const std::string
    &name, double lindep_tol)
    Compute subspace of space2 which is orthogonal complement to
    space1.
static Ref< MOIndexSpace > orthogonalize (const std::string &name,
    const Ref< GaussianBasisSet > &bs, const Ref< Integral > &integral,
    OverlapOrthog::OrthogMethod orthog_method, double lindep_tol, int
    &nlindep)
    Compute span of bs and create corresponding mospace referred to by
    name.
static Ref< MOIndexSpace > gen_project (const Ref< MOIndexSpace >
    &space1, const Ref< MOIndexSpace > &space2, const std::string
    &name, double lindep_tol)
    Project space1 on space2.
static void compute_overlap_ints (const Ref< MOIndexSpace > &space1,
    const Ref< MOIndexSpace > &space2, RefSCMatrix &S)
    Compute overlap matrices in the basis of space1 and space2.
static void compute_multipole_ints (const Ref< MOIndexSpace > &space1,
    const Ref< MOIndexSpace > &space2, RefSCMatrix &MX, RefSCMatrix
    &MY, RefSCMatrix &MZ, RefSCMatrix &MXX, RefSCMatrix &MYY,
    RefSCMatrix &MZZ)
    Compute electric dipole and quadrupole moment matrices in the basis
    of space1 and space2.