sc::R12IntEvalInfo(3)

📦
version 2.3.1 · 5 versions
, in ubuntu jammy

💖 NAME 💖

okay so welcome to the sc::R12IntEvalInfo(3) page from the MPQC manual, bestie! 🫶 This class is sc::R12IntEvalInfo, and the NAME section says it contains information necessary for R12 intermediate evaluators. That's the whole vibe: it's the info-holder for R12 intermediate evaluators. Periodt. ✨

🌸 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.

🧬 Additional Inherited Members 🧬

The original page has this section, and there are no extra entries listed under it here. It's giving "inherited members" energy, iykyk. 💅

💜 Detailed Description 💜

Class R12IntEvalInfo contains information necessary for R12 intermediate evaluators. That's the whole detailed-description serve, bestie. 🫶

🧚 Member Function Documentation 🧚

🌟 gen_project 🌟

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. 🔥

🌟 orthogonalize 🌟

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. 💫

🌟 save_data_state 🌟

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. 🧬

🌟 set_absmethod 🌟

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. 🎯

🌟 set_dynamic 🌟

void sc::R12IntEvalInfo::set_dynamic (bool dynamic) [inline]

Sets whether to use dynamic load balancing in parallel MO transformations. Default is no. 🌀

🌟 set_ints_file 🌟

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. 📁

🌟 set_ints_method 🌟

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. 💾

🌟 set_memory 🌟

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 ✨

Generated automatically by Doxygen for MPQC from the source code. So not a human author, bestie — it's the Doxygen machine. 😭

okay that's the whole sc::R12IntEvalInfo(3) page, bestie 💖 — MPQC version 2.3.1, dated Sun Oct 4 2020. Byeee, go evaluate those R12 intermediates responsibly ✨👑

📦 where this page comes from