sc_R12IntEvalInfo - Man Page

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.

Public Member Functions inherited from sc::SavableState
SavableState & operator= (const SavableState &)
void save_state (StateOut &)
Save the state of the object as specified by the StateOut object.
void save_object_state (StateOut &)
This can be used for saving state when the exact type of the object is known for both the save and the restore.
virtual void save_vbase_state (StateOut &)
Save the virtual bases for the object.
virtual 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.

Public Member Functions inherited from sc::DescribedClass
DescribedClass (const DescribedClass &)
DescribedClass & operator= (const DescribedClass &)
ClassDesc * class_desc () const  throw ()
This returns the unique pointer to the ClassDesc corresponding to the given type_info object.
const char * class_name () const
Return the name of the object's exact type.
int class_version () const
Return the version of the class.
virtual void print (std::ostream &=ExEnv::out0()) const
Print the object.

Public Member Functions inherited from sc::RefCount
int lock_ptr () const
Lock this object.
int unlock_ptr () const
Unlock this object.
void use_locks (bool inVal)
start and stop using locks on this object
refcount_t nreference () const
Return the reference count.
refcount_t reference ()
Increment the reference count and return the new count.
refcount_t dereference ()
Decrement the reference count and return the new count.
int managed () const
void unmanage ()
Turn off the reference counting mechanism for this object.
int managed () const
Return 1 if the object is managed. Otherwise return 0.

Public Member Functions inherited from sc::Identity
Identifier identifier ()
Return the Identifier for this argument.

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.

Static Public Member Functions inherited from sc::SavableState
static void save_state (SavableState *s, StateOut &)
static SavableState * restore_state (StateIn &si)
Restores objects saved with save_state.
static SavableState * key_restore_state (StateIn &si, const char *keyword)
Like restore_state, but keyword is used to override values while restoring.
static SavableState * dir_restore_state (StateIn &si, const char *objectname, const char *keyword=0)

Additional Inherited Members

Protected Member Functions inherited from sc::SavableState

SavableState (const SavableState &)
SavableState (StateIn &)
Each derived class StateIn CTOR handles the restore corresponding to calling save_object_state, save_vbase_state, and save_data_state listed above.

Protected Member Functions inherited from sc::RefCount
RefCount (const RefCount &)
RefCount & operator= (const RefCount &)

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, 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.

Author

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Info

Thu Jan 19 2023 Version 2.3.1 MPQC