Dalton forum

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...

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...

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...

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

Thanks for your help!

/ Elias

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...