Implementation of Block-Lanczos procedure

adc-connect / adcc

adcc: Seamlessly connect your program to ADC

https://adc-connect.org

GNU General Public License v3.0

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Implementation of Block-Lanczos procedure #95

Closed mfherbst closed 3 years ago

mfherbst commented 3 years ago

Less useful for standard ADC use cases, but very useful for debugging and for special applications (e.g. large number of eigenpairs).

TODO

[x] Shift-and-invert matrix
[x] Docstrings

lgtm-com[bot] commented 3 years ago

This pull request introduces 1 alert when merging 2ab0043573a17436cbdc5271f6b25017ce21ebe4 into 96c6b9de2ad9cb9feae09d3187fe0adab864adb4 - view on LGTM.com

new alerts:

1 for Iterator does not return self from __iter__ method

lgtm-com[bot] commented 3 years ago

This pull request introduces 1 alert when merging ee468ba909194daf738ab4ed105ab8bb6355e0a5 into 96c6b9de2ad9cb9feae09d3187fe0adab864adb4 - view on LGTM.com

new alerts:

1 for Unused local variable

mfherbst commented 3 years ago

No worries. I hope it's doing good. I first implemented it in Julia where I really treated it super badly when it comes to numerics, then I transferred it to python and checked every step. It might still be wrong but the final residuals will always tell you, so at worst it just does not find the eigenvalues, but wrong results will not go unnoticed.

Thanks for looking at the code and documentation!