vvp-nsk

Hej! It seems to work, but still, some numerical noise exists. Thank you! The ticket can be closed. With best regards, Victor

Hej! I agree that HCI does approximate FCI at the cost of an exponential scaling. In other words, smaller epsilon's thresholds cause an extreme size of CI space. It is...

Hej! > If you want to freeze several core and virtual orbitals, you may just exclude them in the CI calculation. Could you please provide a working example on how...

Hej! To my best knowledge, Dice is not capable to perform such shrinking. Please correct me if I am wrong. Do you mean a shrinking of orbitals at the stage...

Hej! > For the dets file, I don't have a python function that writes dets from pyscf, but it should be easy to write based on this function https://github.com/sanshar/Dice/blob/master/scripts/QMCUtils.py#L271 If...

Hi again! The problem size is about 14M dets. Apparently, the MPI master (rank=0) process requires more (~2x) RAM compared to the rest of slaves processes. To make such calculations...

Hi again! I appreciate you sharing an open-shell example. Everything works out. I am just puzzled about producing both 'uhf.txt' and 'rhf.txt' files. Do both files are really needed to...

Hi again! _Note that uccsd is performed on top of rohf in this example, not uhf._ That is quite an interesting point. Please correct me if I am wrong, but...

Hi! I could not compile Aquarius by using Intel compiler 2019.5 and GCC 9.3.0: CXX src/cc/eomeeccsd.o src/cc/eomeeccsd.cxx(102): error: no instance of function template "aquarius::cc::EOMEECCSD::get [with U=double]" matches the argument list...