| sc::R12IntEvalInfo(3) | MPQC | sc::R12IntEvalInfo(3) |
sc::R12IntEvalInfo - Class R12IntEvalInfo contains information necessary for R12 intermediate evaluators.
#include <vxb_eval_info.h>
Inherits sc::SavableState.
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.
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 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.
Class R12IntEvalInfo contains information necessary for R12 intermediate evaluators.
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.
Compute span of bs and create corresponding mospace referred to by name. Number linear dependencies is returned in nlindep
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.
Sets the ABS approach to be used (ABS or CABS). Default depends on how the object was constructed.
Sets whether to use dynamic load balancing in parallel MO transformations. Default is no
Sets name of the file used to store transformed integrals. Default depends on how the object was constructed.
Sets the method of storing transformed MO integrals. Default depends on how the object was constructed.
Sets the amount of memory to use for the calculation. Default is determined by DEFAULT_SC_MEMORY.
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| Sun Oct 4 2020 | Version 2.3.1 |