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, 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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