demetriovilardi

The Green's function is only printed in the fciqmc_stats file, columns 22 onwards. The popsfile.h5 contains only information on the (perturbed) wavefunction at the very last step, while the time-evolved...

Thank you very much for your input. I was not able to reproduce the issue that you have. In my tests the fcimc_stats file was correctly present after the real-time...

I just tested your input with: - Openmpi 4.1.5, compiled and coupled with both gcc-7.5 and gcc-12.3.0 - Openmpi 4.1.2 coupled with gcc-12.3.0 In all cases it prints the fciqmc_stats...

Thanks for the info. I tested your configuration as close as I could and everything was fine. I think I have maybe figured out the origin of the issue. Are...

Thank you very much for taking the time for writing this. I tested NECI, commit https://github.com/ghb24/NECI_STABLE/commit/558e88c5ae6c30d0505a9badbc69111be0866ba1, by compiling it with GCC 12.3.0, OpenMPI 4.2.5, on both Intel and AMD hardwares....

After analysing the test with valgrind, we noticed an issue about a missing initialisation of a variable inside the test `back_spawn_excit_gen.F90`, that caused a memory problem at the line you...

Essentially, inside `unit_tests/back_spawn_excit_gen/test_back_spawn_excit_gen.F90`, the array `KPointToBasisFn` is not initialised after allocation, in `test_back_spawn_excit_gen.F90:66` and `test_back_spawn_excit_gen.F90:405`. One can add ``` KPointToBasisFn = -1 ``` one line after allocation in both cases....