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OrderN / CONQUEST-release

Full public release of large scale and linear scaling DFT code CONQUEST
http://www.order-n.org/
MIT License
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Analysis of electronic structure for large systems #28

Open davidbowler opened 4 years ago

davidbowler commented 4 years ago

We will enable the analysis of electronic structure from large-scale linear scaling calculations via the Sakurai-Sugiura method. This is likely to have two stages:

  1. Output of matrices for reading by external utility
  2. Integration of SS method into Conquest

We have the output of matrices largely implemented already.

negf commented 4 years ago

Hi,

Not so sure if it would be feasible without much changes to the code, probably using MPI-IO. But how about outputting everything S,H,P, etc. into one matrix each? When having a large number of nodes, I find it a bit inconvenient to have thousands of matrices.

Best, Marius

マリウス　ビュクル, Ph.D.

b˜I技gt合研究所 ™C能材料コンピュテショナルデザイン研究センタ　 “305-8568 茨城hつくば市梅ˆ@ 1-1-1 つくば中央第2

TEL: 029-862-6947 FAX: 029-861-3171 E-mail: marius.buerkle@aist.go.jp

Marius Buerkle, Ph.D.

Research Center for Computational Design of Advanced Functional Materials, AIST

Central2, 1-1-1, Umezono, Tsukuba, 305-8568, Japan

TEL: 029-862-6947 FAX: 029-861-3171 E-mail: marius.buerkle@aist.go.jp

From: David Bowler notifications@github.com Sent: Tuesday, January 28, 2020 23:25 To: OrderN/CONQUEST-release CONQUEST-release@noreply.github.com Cc: Subscribed subscribed@noreply.github.com Subject: [OrderN/CONQUEST-release] Analysis of electronic structure for large systems (#28)

We will enable the analysis of electronic structure from large-scale linear scaling calculations via the Sakurai-Sugiura method. This is likely to have two stages:

  1. Output of matrices for reading by external utility
  2. Integration of SS method into Conquest

We have the output of matrices largely implemented already.

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davidbowler commented 4 years ago

I suspect that it would be significantly easier to bring the files together in a post-processing step (which we do with the charge density, for instance). Writing out as one file with large systems (high core counts) would probably incur very long wait times.