Dice
Dice copied to clipboard
sanshar
Hej! Please correct me if I am wrong here, but the SHCI method is not shared memory parallelized within Dice. I am struggling with getting it works for a moderate-size...
Hej! Apparently, the restarting mechanism has been recently introduced via commits 35e196b and 6cc1a3d. Could you please provide an example on how to properly restart and continue the ph-AFQMC run?...
There is one link to the docs in the README but it is quite hidden. Perhaps consider adding one prominent link to https://sanshar.github.io/Dice there, as well as adding it as...
### Default tests I have run the tests on 4 MPI tasks (as hardcoded in the tests scripts), and they all pass flawlessly, except for the `DQMC/multislater_ghf_gi` one, for which...
Hi again! It looks like the Coordinate Descent Full Configuration Interaction (CDFCI) algorithm is implemented in DICE. If so, could you please add both closed-shell and open-shell examples of using...
Hi! I wonder whether the current implementation of fp-AFQMC does support open-shell case? Indeed, the all available examples are about the closed-shell case only: https://github.com/ankit76/fp_afqmc/tree/main https://github.com/sanshar/Dice/tree/master/examples/DQMC/free_projection However, the Python's scripts...
Hi! It is about missed documentation. The three different Davidson's algorithms are implemented: `davidsonType {DIRECT, DISK, MEMORY}` Could you please shed light on these algorithms? By default, the 'MEMORY' (all-in-ram?)...
Hi, Has anyone had issues with seemingly random (but fairly common) bus errors and out of range errors when running many Dice calculations (interfaced with PySCF)? We are having ~50%...
Dear contributors, I am encountering problems when trying to run the stochastic heat bath CI algorithm (SHCI) for molecules with symmetries. I have installed Release v1.0 of Dice together with...
The FCIDUMP format with complex-valued integrals should have format: ``` V_real V_imag a b c d ``` and ```c++ boost::split(tok, msg, is_any_of(", \t()"), token_compress_on); ``` should split each line into...
