sc::TwoBodyMOIntsTransform_ikjy(3)

πŸ“¦
version 2.3.1 Β· 5 versions
, in ubuntu jammy

πŸ’… sc::TwoBodyMOIntsTransform_ikjy β€” a whole MPQC moment

okay so bestie, welcome to the sc::TwoBodyMOIntsTransform_ikjy(3) page, live from the MPQC manual. she's niche, she's powerful, she does integrals. let's get into it 🫢


✨ NAME ✨

sc::TwoBodyMOIntsTransform_ikjy β€” this icon literally computes (ik|jy) integrals using a parallel integrals-direct AO->MO transformation. no cap, that's the whole gig. πŸ”₯


🌸 SYNOPSIS 🌸

#include <transform_ikjy.h>

she inherits from sc::TwoBodyMOIntsTransform β€” so like, she's got family money πŸ’…

πŸŽ€ Public Member Functions πŸŽ€

  • TwoBodyMOIntsTransform_ikjy (StateIn &) β€” the constructor that takes a StateIn &, i.e. the restore-from-saved-state vibe.
  • TwoBodyMOIntsTransform_ikjy (const std::string &name, const Ref<MOIntsTransformFactory> &factory, const Ref<MOIndexSpace> &space1, const Ref<MOIndexSpace> &space2, const Ref<MOIndexSpace> &space3, const Ref<MOIndexSpace> &space4) β€” the full-glam constructor. you bring the name, the factory, and all four index spaces (space1, space2, space3, space4) and she takes it from there ✨
  • void save_data_state (StateOut &) β€” saves the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. order matters, bestie, it's giving choreography πŸ’ƒ
  • std::string type () const β€” this is the implementation of TwoBodyMOIntsTransform::type(). she knows exactly what she is πŸ‘‘
  • const size_t memgrp_blksize () const β€” returns the number of bytes allocated for each ij-block of integrals of one type in MemoryGrp. memory math, but make it cute 🧚
  • void compute () β€” computes the transformed integrals. the main character moment fr fr ⭐
  • void check_int_symm (double threshold=TwoBodyMOIntsTransform::zero_integral) const throw (ProgrammingError) β€” checks the symmetry of the transformed integrals. note the default: threshold=TwoBodyMOIntsTransform::zero_integral. and yes, she can throw (ProgrammingError) at you if things go sideways 😭

πŸ¦‹ Additional Inherited Members πŸ¦‹

(that's the family inheritance, she didn't have to list them twice, we been knew)


πŸ’– Detailed Description πŸ’–

TwoBodyMOIntsTransform_ikjy computes (ik|jy) integrals using parallel integrals-direct AO->MO transformation.

that's it. that's the description. short, sweet, and absolutely carrying the entire quantum chemistry assignment πŸ”¬βœ¨


🌈 Member Function Documentation 🌈

void sc::TwoBodyMOIntsTransform_ikjy::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.

and listen β€” this must be implemented by the derived class if the class has data. that's not a suggestion, that's the rule πŸ“

Reimplemented from sc::SavableState.


πŸ’œ Author πŸ’œ

Generated automatically by Doxygen for MPQC from the source code. (so nobody hand-wrote this, she was born from a build script, and honestly? iconic πŸ’€)


πŸ“ little reminder before you go: every option, signature, default and throw spec above is exactly as written β€” no vibes were invented, only applied ✨

and that's the page!! πŸ’– version 2.3.1, dated Sun Oct 4, MPQC 4eva β€” mwah, go compute something gorgeous πŸŽ€πŸ’…πŸŒΈ

πŸ“¦ where this page comes from