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.

  Additional Inherited Members

Detailed Description

Class R12IntEvalInfo contains information necessary for R12 intermediate evaluators.

Member Function Documentation

  static Ref<MOIndexSpace> sc::R12IntEvalInfo::gen_project (const Ref< MOIndexSpace > &space1, const Ref< MOIndexSpace > &space2, const std::string &name, doublelindep_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::OrthogMethodorthog_method, doublelindep_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::ABSMethodabs_method)

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

  void sc::R12IntEvalInfo::set_dynamic (booldynamic) [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 StoreMethodmethod) [inline]

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

  void sc::R12IntEvalInfo::set_memory (const size_tnbytes)

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

Author

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