Paul R. C. Kent
Paul R. C. Kent
Check now. git repo updating was broken.
@PhilipFackler Will you be able to come back to this? This looked to be mergable after fixing the first page (DOXYGEN_USE_MDFILE_AS_MAINPAGE) to be more sensible somehow. Can be a very...
(I expect we'll merge this after it has been run independently, after the QMCPACK workshop this week)
I have just tested this on Ubuntu24, and it works very well. For simplicity, I propose we merge this and then I will address the following subsequently: 1. Add a...
Test this please
The one online tutorial for OO that we have is at https://github.com/QMCPACK/qmcpack_workshop_2023/blob/main/Townsend_Dumi_Orbital_Optimization_Tutorial.pdf, https://www.youtube.com/watch?v=Ta4mW6iy8YA , and https://github.com/QMCPACK/qmcpack_workshop_2023/tree/main/day2_orbital_optimization
AFAIK it is expected to still work. A quick look indicates the examples use ccECPs, so no cusp correction should be needed.
Yikes! This is a fairly old build but I don't recall us fixing anything that would cause such behavior. Indeed it really looks like the e-e potential is simply computed...
I was not able to reproduce this problem by rerunning your inputs with the current develop version of the code. However I got the -197.3 Ha energy for 4.99, 5.00,...
Could be that a bug has been fixed or that there is somehow an issue on Andes...