sc::TwoBodyMOIntsTransform_ikjy(3)
π 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 π«Ά
β¨ NAME β¨
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. π₯
πΈ SYNOPSIS πΈ
#include <transform_ikjy.h>
she inherits from sc::TwoBodyMOIntsTransform β so like, she's got family money π
π Public Member Functions π
TwoBodyMOIntsTransform_ikjy (StateIn &)β the constructor that takes aStateIn &, 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 thename, thefactory, and all four index spaces (space1,space2,space3,space4) and she takes it from there β¨void save_data_state (StateOut &)β saves the base classes (withsave_data_state) and the members in the same order that theStateInCTOR initializes them. order matters, bestie, it's giving choreography πstd::string type () constβ this is the implementation ofTwoBodyMOIntsTransform::type(). she knows exactly what she is πconst size_t memgrp_blksize () constβ returns the number of bytes allocated for each ij-block of integrals of one type inMemoryGrp. memory math, but make it cute π§void compute ()β computes the transformed integrals. the main character moment fr fr βvoid 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 canthrow (ProgrammingError)at you if things go sideways π
π¦ Additional Inherited Members π¦
(that's the family inheritance, she didn't have to list them twice, we been knew)
π Detailed Description π
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 π¬β¨
π Member Function Documentation π
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 π
Reimplemented from sc::SavableState.
π Author π
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 π)
π little reminder before you go: every option, signature, default and throw spec above is exactly as written β no vibes were invented, only applied β¨
and that's the page!! π version 2.3.1, dated Sun Oct 4, MPQC 4eva β mwah, go compute something gorgeous ππ
πΈ
π¦ where this page comes from
- ubuntu jammy: libsc-doc 2.3.1-21
- π girlified by deepseek-ai/DeepSeek-V4.1-Flash-1017 on : a language model's rewrite of the original, under its terms