Introduction to ABACUS: Menu

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2023年10月7日修改

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Preface

This series of documents is for leading new ABACUS developers into code details of ABACUS, aiming to provide possibility that once completes reading of document, can they get down to modify/develop codes immediately.​

Current state: LCAO documents in preparation

1.
Planewaves​

1.1
Preparations​

INPUT File Read-in: Introduction to ABACUS: Path to PW calculation - Part 1

STRU File Read-in: Introduction to ABACUS: Path to PW calculation - Part 2

Pseudopotential Read-in: ​Introduction to ABACUS: Path to PW calculation - Part 3 ​

1.2
PW_Basis and derived class ​

Electron density expanded by planewaves - distribution and parallelization: ​Introduction to ABACUS: Path to PW calculation - Part 4 ​

K point sampling and distribution - before planewave based wavefunction: ​Introduction to ABACUS: Path to PW calculation - Part 5 ​

Summary 1: Introduction to ABACUS: Path to PW calculation - Summary 1

Wavefunction expanded by planewaves - distribution and parallelization: ​Introduction to ABACUS: Path to PW calculation - Part 6 ​

1.3
Before diagonalization​

Before operator - a glimpse of HSolver, ElecState and Psi: ​Introduction to ABACUS: Path to PW calculation - Part 7 ​

Making up operator - pseudopotential part: ​Introduction to ABACUS: Path to PW calculation - Part 8 ​

Making up Hamilton: Introduction to ABACUS: Path to PW calculation - Part 9

1.4
 Diagonalization​

Davidson diagonalization in ABACUS: ​Introduction to ABACUS: Path to PW calculation - Part 10 ​

1.5
After diagonalization ​

After diagonalization: PW calculation the end: ​Introduction to ABACUS: Path to PW calculation - Part 11 ​

Think at a higher level: ​Introduction to ABACUS: Path to PW calculation - Summary Final ​

2.
Numerical Atomic Orbitals (NAOs)​

Numerical Atomic Orbitals - theoretical background: JIN's notes about ABACUS numerical atomic orbital module

🚧Will come after refactorization of NAOs-related modules

3.
Linear Combination of Atomic Orbitals (LCAO)​

🚧Will come after Sept. 30th, the refactorization of LCAO related functions and modules.​

🔧

本系列文档还额外增添了开发信息，如：

🔧：结构/功能需要修改，可以提高程序可读性和易用性

📈：算法需要修改，可以使程序运行速度得到提升

Appendix

•

eChem: A Notebook Exploration of Quantum Chemistry

https://kthpanor.github.io/echem/docs/title.html

https://pubs.acs.org/doi/10.1021/acs.jchemed.2c01103

•
Understanding Quantum Chemistry from H2MODEL​

https://www.zhjun-sci.com/theochem-h2model-ZH.php

•
Books recommended​

Introduction to ABACUS: Menu​

Introduction to ABACUS: Menu