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.

Additional Inherited Members¶

static Ref<MOIndexSpace> sc::R12IntEvalInfo::gen_project (const Ref< MOIndexSpace > & space1, const Ref< MOIndexSpace > & space2, const std::string & name, double lindep_tol) [static]¶

Project space1 on space2. This routine computes X2 such that C1.S12.X2 = I, where I is identity matrix and X2 spans subspace of space2. X2 is returned.

static Ref<MOIndexSpace> sc::R12IntEvalInfo::orthogonalize (const std::string & name, const Ref< GaussianBasisSet > & bs, const Ref< Integral > & integral, OverlapOrthog::OrthogMethod orthog_method, double lindep_tol, int & nlindep) [static]¶

Compute span of bs and create corresponding mospace referred to by name. Number linear dependencies is returned in nlindep

void sc::R12IntEvalInfo::save_data_state (StateOut &) [virtual]¶

Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. This must be implemented by the derived class if the class has data.

Reimplemented from sc::SavableState.

void sc::R12IntEvalInfo::set_absmethod (LinearR12::ABSMethod abs_method)¶

Sets the ABS approach to be used (ABS or CABS). Default depends on how the object was constructed.

void sc::R12IntEvalInfo::set_dynamic (bool dynamic) [inline]¶

Sets whether to use dynamic load balancing in parallel MO transformations. Default is no

void sc::R12IntEvalInfo::set_ints_file (const std::string & filename) [inline]¶

Sets name of the file used to store transformed integrals. Default depends on how the object was constructed.

void sc::R12IntEvalInfo::set_ints_method (const StoreMethod method) [inline]¶

Sets the method of storing transformed MO integrals. Default depends on how the object was constructed.

void sc::R12IntEvalInfo::set_memory (const size_t nbytes)¶

Sets the amount of memory to use for the calculation. Default is determined by DEFAULT_SC_MEMORY.