From f340711562c43ad144ffbc0d4aba0ca6257c20fe Mon Sep 17 00:00:00 2001 From: ajz34 Date: Fri, 23 Feb 2024 22:46:05 +0800 Subject: [PATCH] legacy: update readme --- README.md | 32 ++++++++++++++++++++------------ 1 file changed, 20 insertions(+), 12 deletions(-) diff --git a/README.md b/README.md index 89e7cba..910cf1b 100644 --- a/README.md +++ b/README.md @@ -1,8 +1,8 @@ # Python xDH Project -**This project is under going code refactorization. Document code is currently not updated. Unrestricted and RI implementation is on-going.** +**This project is under going code refactorization. Document code is currently not updated. Unrestricted and RI implementation is on-going. Also refers to unfinished [dh project](https://github.com/ajz34/pyscf-forge/tree/pre-0.2).** -**程序正在进行重构。其所对应的文档目前还没有更新。开壳层与 RI 实现目前还有待完善。** +**程序正在进行重构。其所对应的文档目前还没有更新。开壳层与 RI 实现目前还有待完善。同时参见尚未完成的 [dh 项目](https://github.com/ajz34/pyscf-forge/tree/pre-0.2)。** | | Badges | | :------ | :------- | @@ -39,7 +39,7 @@ basis processing, DFT grid engine and CP-HF algorithm is based on python quantum ## Version Information -Current version of pyxdh is 0.0.4. This version should work with pyscf==1.7.1. +Current version of pyxdh is 0.0.7. This version should work with pyscf==1.7.5. Previous version 0.0.3 should work with pyscf==1.6.4. @@ -133,10 +133,6 @@ print(- polar_xDH.E_2) ## Documentation -**Note: Documentation remains to be updated! Only `pyxdh` code can be used currently.** - -**注意：文档部分仍有待完善！目前为止，`pyxdh` 库的代码确实是可以使用的，但一些文档的代码是有问题的。** - Published web page: https://py-xdh.readthedocs.io/zh_CN/latest/ Prerequisite knowledge of chapter 3, 4, 10 of *A New Dimension to Quantum Chemistry: Analytic Derivative Methods in @@ -169,10 +165,19 @@ package in terminal successfully. ## `pyxdh` Package -This is merely a demo package that implements derivative of some basic quantum chemistry methods. -Currently it is not distrubuted to PyPI. +This is merely a demo package that implements derivative of some basic quantum chemistry methods. Not for real-world problem computation, and not efficient at all. + +这个库目前只是一个短小的、包含基础量化方法梯度实现的库。它不适合用于实际生产环境的计算；它的效率及其糟糕。 + +### Installation + +Currently, PyPI installation is available. Python version 3.8 should work. -这个库目前只是一个短小的、包含基础量化方法梯度实现的库。它并没有发布到 PyPI 中。 +```bash +pip install pyxdh +``` + +See also [docker image](#Docker-Image). ### Deficiencies and facilities @@ -267,6 +272,9 @@ Simply follow the instructions from terminal should work. - Thanks labmates for valuable discussions and suggestions. - Thanks supervisor and teachers in lab for project support and server support. - Thanks parents for project support. -- Currently, the author does not know any funding grants supporting this project. It should have some. - Project is almost personally driven at this stage. - Futher discussion is welcomed by raising issue or e-mail. Chinese is prefered; English is also okay. +- Funding information: National Natural Science Foundation of China (Grant 21688102), the Science Challenge Project (Grant TZ2018004), and the National Key Research and Development Program of China (Grant 2018YFA0208600). + +This project is not going to be formally published, as it is more like documentation demo instead of program. This project is closely related to the following article: +> Gu, Y.; Zhu, Z.; Xu, X. Second-Order Analytic Derivatives for XYG3 Type of Doubly Hybrid Density Functionals: Theory, Implementation, and Application to Harmonic and Anharmonic Vibrational Frequency Calculations. J. Chem. Theory Comput. 2021, 17 (8), 4860–4871. https://doi.org/10.1021/acs.jctc.1c00457. +