Frederick Stein

My comment on RPA: It depends on the system size. If we consider systems of moderate size (100-200 atoms, relevant for simulations), COSMA contributes to ca. 15 % of the...

@dev-zero Regeneration might be an idea. I had something in mind like checking the format of the file. For instance, each block we should check whether it starts with element...

Then we can remove the checks for MPI version 2.0, too. The module mpi_f08 is part of the MPI 3.0 standard. But that shouldn't be a problem because it has...

I can't tell for LRI. But RI has to work for periodic and non-periodic systems (periodic systems are the actual system, non-periodic systems for certain applications and testing). An improvement...

In order to add a new keyword, you have to add the keyword to the respective section (in your case input_cp2k_dft.F), extract the keyword from the input to the given...

Until this issue will be fixed: A possible workaround is to enforce the use of the REF backend by setting &GLOBAL ...Your other options... &GRID BACKEND REF &END GRID &END...

On Daint, there is the 32 H2O benchmark with MP2 (and RPA) for which we can think of MP2 gradients. I don't know of what costs you have thought of....

We will publish an already accepted paper soon benchmarking double-hybrid gradients.

If you use the arch files of the toolchain, the path to the SpLA-libraries are missing. You have to manually add them like -L'/path/to/cp2k/tools/toolchain/install/SpLA-/lib' .

Hi Fayette, Without any further information, your observation may be caused by changes in basis sets or pseudo potentials or bugs in libraries. It is easier to pin it down...