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'.

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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