sc::R12IntEvalInfo Class Reference

Class R12IntEvalInfo contains information necessary for R12 intermediate evaluators. More...

#include <vxb_eval_info.h>

Inheritance diagram for sc::R12IntEvalInfo:

sc::SavableState sc::DescribedClass sc::RefCount sc::Identity List of all members.

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).
Wavefunctionwfn () const
Ref< SCFref () const
Ref< Integralintegral () const
Ref< GaussianBasisSetbasis () const
 Returns the orbital basis set (OBS) object.
Ref< GaussianBasisSetbasis_vir () const
 Returns the virtuals basis set (VBS) object.
Ref< GaussianBasisSetbasis_ri () const
 Returns the resolution-of-the-identity basis set (RIBS) object.
Ref< SCMatrixKitmatrixkit () const
Ref< MemoryGrpmem () const
Ref< MessageGrpmsg () const
Ref< ThreadGrpthr () 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< MOIndexSpacemo_space () const
 Returns the MOIndexSpace object for symmetry-blocked MOs in OBS.
Ref< MOIndexSpaceobs_space () const
 Returns the MOIndexSpace object for energy-sorted MOs in OBS.
Ref< MOIndexSpaceact_occ_space () const
 Returns the MOIndexSpace object for the active occupied MOs.
Ref< MOIndexSpaceact_vir_space () const
 Returns the MOIndexSpace object for the active unoccupied MOs.
Ref< MOIndexSpaceocc_space () const
 Returns the MOIndexSpace object for all occupied MOs sorted by energy.
Ref< MOIndexSpaceocc_space_symblk () const
 Returns the MOIndexSpace object for all occupied MOs symmetry-blocked.
Ref< MOIndexSpacevir_space () const
 Returns the MOIndexSpace object for all unoccupied MOs ordered by energy.
Ref< MOIndexSpacevir_space_symblk () const
 Returns the MOIndexSpace object for all unoccupied MOs ordered by symmetry.
Ref< MOIndexSpaceabs_space () const
 Returns the MOIndexSpace object for ABS.
Ref< MOIndexSpaceribs_space () const
 Returns the MOIndexSpace object for RI-BS.
Ref< MOIntsTransformFactorytfactory () const
 Returns the MOIntsTransformFactory object.

Static Public Member Functions

static Ref< MOIndexSpaceorthog_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< MOIndexSpaceorthogonalize (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< MOIndexSpacegen_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

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_dynamic ( bool  dynamic  )  [inline]

Sets whether to use dynamic load balancing in parallel MO transformations.

Default is no

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_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_memory ( const size_t  nbytes  ) 

Sets the amount of memory to use for the calculation.

Default is determined by DEFAULT_SC_MEMORY.

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.

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

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.


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