vvp-nsk
vvp-nsk
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?...
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! I am following a water example within the tutorial, but at the FN-DMC level it always gives me a memory error: ``` forrtl: severe (154): array index out of...
Hej! Does AFQMC implementation in QMCPACK support PHMSD trial WF on NVIDIA/CUDA GPU? Thank you in advance! With best regards, Victor
**Describe the bug** Cannot compile QMCPACK v3.17.1 using Intel's compiler suite **To Reproduce** 1. Fetch vanilla version [3.17.1](https://github.com/QMCPACK/qmcpack/archive/refs/tags/v3.17.1.tar.gz) 2. cmake -DQMC_COMPLEX=1 -DBUILD_AFQMC=ON -DCMAKE_C_COMPILER=mpiicc -DCMAKE_CXX_COMPILER=mpiicpc 3. make **Error message** ``` qmcpack-3.17.1/src/AFQMC/Walkers/WalkerSetBase.h(51):...