Search found 5 matches

by elias
09 Oct 2017, 11:41
Forum: Running LSDalton
Topic: Questions/problems related to CSR usage in LSDalton
Replies: 0
Views: 2767

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...
by elias
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: 2254

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...
by elias
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: 2254

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...
by elias
02 Oct 2017, 15:02
Forum: Installing Dalton
Topic: LSDalton setup problem related to ScaTeLib
Replies: 2
Views: 2352

Re: LSDalton setup problem related to ScaTeLib

OK, yes, that works.
Interesting, this "submodules" thing is new to me.

Thanks for your help!

/ Elias
by elias
02 Oct 2017, 12:14
Forum: Installing Dalton
Topic: LSDalton setup problem related to ScaTeLib
Replies: 2
Views: 2352

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...