Search found 5 matches
- 09 Oct 2017, 11:41
- Forum: Running LSDalton
- Topic: Questions/problems related to CSR usage in LSDalton
- Replies: 0
- Views: 13047
Questions/problems related to CSR usage in LSDalton
Hello, When doing some tests using LSDalton with MKL compressed sparse row (CSR) matrices (using LSDalton built using --csr and MKL and then using .CSR in the input file) the follwing problems and questions came up: (1) The sparsity output from ".INFO_SPARSITY" seems wrong, it always shows either 10...
- 06 Oct 2017, 10:56
- Forum: Running LSDalton
- Topic: What is the LSDalton Fock matrix construction doing apart from computing J and K?
- Replies: 3
- Views: 5859
Re: What is the LSDalton Fock matrix construction doing apart from computing J and K?
Dear Simen, Thanks for your kind reply, it was very helpful! You are right that the PBLAS/ScaLapack I was using was not working well. It turned out that the system default BLAS was used, now I was able to fix that so that OpenBLAS is used instead, and now those operations are much faster. For exampl...
- 04 Oct 2017, 18:52
- Forum: Running LSDalton
- Topic: What is the LSDalton Fock matrix construction doing apart from computing J and K?
- Replies: 3
- Views: 5859
What is the LSDalton Fock matrix construction doing apart from computing J and K?
Hello! I am running some HF/3-21G calculations for water clusters using LSDalton, and trying to understand where the time goes. The background is that I am working on some new Fock matrix construction algorithms in the context of the Ergo program (see http://www.ergoscf.org/) and would like to compa...
- 02 Oct 2017, 15:02
- Forum: Installing Dalton
- Topic: LSDalton setup problem related to ScaTeLib
- Replies: 2
- Views: 5004
Re: LSDalton setup problem related to ScaTeLib
OK, yes, that works.
Interesting, this "submodules" thing is new to me.
Thanks for your help!
/ Elias
Interesting, this "submodules" thing is new to me.
Thanks for your help!
/ Elias
- 02 Oct 2017, 12:14
- Forum: Installing Dalton
- Topic: LSDalton setup problem related to ScaTeLib
- Replies: 2
- Views: 5004
LSDalton setup problem related to ScaTeLib
Hello! I have some trouble trying to compile LSDalton on a Linux computer running Ubuntu 16.04.3. What I would like to do is to download and build the latest stable released version of LSDalton. Following the link at http://daltonprogram.org/download/ I come to this page: https://gitlab.com/dalton/l...