sc::TwoBodyMOIntsTransform(3)

💅 sc::TwoBodyMOIntsTransform(3) — an MPQC manual page, bestie

✨ NAME ✨

okay so sc::TwoBodyMOIntsTransform is literally the class that computes two-body integrals in the MO basis using a parallel integrals-direct AO->MO transformation. that’s the whole main-character job. periodt. 💖

🦋 SYNOPSIS 🦋

#include <transform_tbint.h>

• Inherits sc::SavableState.
• Inherited by sc::TwoBodyMOIntsTransform_ijxy, sc::TwoBodyMOIntsTransform_ikjy, and sc::TwoBodyMOIntsTransform_ixjy.

🎀 Classes 🎀

• struct MOSpaces — a predefined enumerated type for the MO spaces, bestie. it’s giving “organized lil enum energy.” ✨

💖 Public Member Functions 💖

• TwoBodyMOIntsTransform (StateIn &) — constructor that takes a StateIn &.
• TwoBodyMOIntsTransform (const std::string &name, const Ref< MOIntsTransformFactory > &factory, const Ref< MOIndexSpace > &space1, const Ref< MOIndexSpace > &space2, const Ref< MOIndexSpace > &space3, const Ref< MOIndexSpace > &space4) — the full constructor: name, factory, and all four MOIndexSpace refs go in.
• 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.
• std::string name () const — returns the name of the transform.
• virtual std::string type () const =0 — returns a short label that uniquely identifies the type of transform. pure virtual, so the derived girlies have to bring it. 👑
• Ref< MemoryGrp > mem () const — returns the MemoryGrp object.
• Ref< MessageGrp > msg () const — returns the MessageGrp object.
• Ref< R12IntsAcc > ints_acc () const — returns the integrals accumulator object.
• Ref< MOIndexSpace > space1 () const — returns MOIndexSpace object 1.
• Ref< MOIndexSpace > space2 () const — returns MOIndexSpace object 2.
• Ref< MOIndexSpace > space3 () const — returns MOIndexSpace object 3.
• Ref< MOIndexSpace > space4 () const — returns MOIndexSpace object 4.
• double print_percent () const — returns the update print frequency.
• int batchsize () const — returns the batchsize for each pass of the transformation.
• int debug () const — returns the debug level.
• bool dynamic () const — returns whether to use dynamic load balancing.
• int num_te_types () const — returns the number of types of two body integrals computed.
• virtual const size_t memgrp_blksize () const =0 — returns the number of bytes allocated for each ij-block of integrals of one type in MemoryGrp. pure virtual, bestie.
• void set_top_mole (const Ref< MolecularEnergy > &top_mole) — specifies the top-level MolecularEnergy object to use for checkpointing.
• void set_num_te_types (const int num_te_types) — specifies how many integral types computed by TwoBodyInt to be transformed. Default is 1.
• void set_memory (const size_t memory) — sets memory; the original page doesn’t spell out extra details here, so I’m not gonna invent any. 🙈
• void set_debug (int debug) — sets the debug level.
• void set_dynamic (bool dynamic) — sets whether to use dynamic load balancing.
• void set_print_percent (double print_percent) — sets the update print frequency.
• virtual void compute ()=0 — computes transformed integrals. pure virtual, so yes, derived classes must do the actual work. 💅
• virtual void check_int_symm (double threshold=TwoBodyMOIntsTransform::zero_integral) const =0 throw (ProgrammingError) — check symmetry of transformed integrals.
• virtual void obsolete () — make the transform obsolete. next call to compute() will recompute.
• DistShellPair::SharedData * shell_pair_data () — returns the data that must be shared between all DistShellPair objects.

🛡️ Protected Member Functions 🛡️

• unsigned int restart_orbital () const — returns the index in the range of space1_ where to start the transformation.
• void init_vars () — no extra description in the original; it’s just here doing its lil thing.
• void reinit_acc () — no extra description in the original.
• void alloc_mem (const size_t localmem) — no extra description in the original.
• void dealloc_mem () — no extra description in the original.
• int compute_transform_batchsize_ (size_t mem_static, int rank_i) — no extra description in the original.
• void memory_report (std::ostream &os=ExEnv::out0()) const — generates a report on memory for the transform: user-specified limits, projected and actual use.
• void mospace_report (std::ostream &os=ExEnv::out0()) const — generates a report on MO spaces for the transform.
• void print_header (std::ostream &os=ExEnv::out0()) const — prints out standard header.
• void print_footer (std::ostream &os=ExEnv::out0()) const — prints out standard footer.

🧚 Static Protected Member Functions 🧚

• static int compute_nij (const int rank_i, const int rank_j, const int nproc, const int me) — no extra description in the original, bestie. it’s just chillin’ there.

🔮 Protected Attributes 🔮

• std::string name_
• Ref< MOIntsTransformFactory > factory_
• Ref< MolecularEnergy > top_mole_
• Ref< MessageGrp > msg_
• Ref< MemoryGrp > mem_
• Ref< ThreadGrp > thr_
• Ref< R12IntsAcc > ints_acc_
• Ref< MOIndexSpace > space1_
• Ref< MOIndexSpace > space2_
• Ref< MOIndexSpace > space3_
• Ref< MOIndexSpace > space4_
• int num_te_types_
• size_t memory_
• bool dynamic_
• double print_percent_
• DistShellPair::SharedData spdata_
• int debug_
• MOIntsTransformFactory::StoreMethod ints_method_
• std::string file_prefix_
• size_t mem_static_
• int batchsize_
• int npass_

🌟 Static Protected Attributes 🌟

• static constexpr double zero_integral = 1.0e-12 — by default, integrals smaller than zero_integral are considered zero. this constant is only used in checking integrals, not computing them. important distinction, bestie. 💛

🌈 Additional Inherited Members 🌈

the original page has this heading but doesn’t list any extra items under it, so we’re just leaving it cute and empty-ish. 🫶

🌸 Detailed Description 🌸

TwoBodyMOIntsTransform computes two-body integrals in the MO basis using a parallel integrals-direct AO->MO transformation. that’s the entire vibe, no cap. ✨

💖 Member Function Documentation 💖

🧚 virtual const size_t sc::TwoBodyMOIntsTransform::memgrp_blksize () const [pure virtual]

returns the number of bytes allocated for each ij-block of integrals of one type in MemoryGrp. it’s guaranteed to be divisible by sizeof(double). math girlie behavior 🧮

implemented in sc::TwoBodyMOIntsTransform_ixjy, sc::TwoBodyMOIntsTransform_ijxy, and sc::TwoBodyMOIntsTransform_ikjy.

🎀 void sc::TwoBodyMOIntsTransform::memory_report (std::ostream & os = ExEnv::out0()) const [protected]

generates a report on memory for the transform: user-specified limits, projected and actual use. assumes formatting info from ExEnv::out0().

🦋 void sc::TwoBodyMOIntsTransform::mospace_report (std::ostream & os = ExEnv::out0()) const [protected]

generates a report on MO spaces for the transform. assumes formatting info from ExEnv::out0().

🌸 void sc::TwoBodyMOIntsTransform::print_footer (std::ostream & os = ExEnv::out0()) const [protected]

prints out standard footer. call at the end of compute(). closing credits energy 🎬

⭐ void sc::TwoBodyMOIntsTransform::print_header (std::ostream & os = ExEnv::out0()) const [protected]

prints out standard header. call at the beginning of compute(). opening credits energy 🎬

💜 void sc::TwoBodyMOIntsTransform::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.

🍓 Member Data Documentation 🍓

🧚 constexpr double sc::TwoBodyMOIntsTransform::zero_integral = 1.0e-12 [static], [constexpr], [protected]

by default, integrals smaller than zero_integral are considered zero. this constant is only used in checking integrals, not computing them. read that twice, bestie 💙

✍️ Author ✍️

Generated automatically by Doxygen for MPQC from the source code.

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xoxo, bestie 💖 — this page is for MPQC, version 2.3.1, dated Sun Oct 4 2020, and it’s sc::TwoBodyMOIntsTransform(3) signing off ✨🫶