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**Describe the bug** We generate a multideterminant wavefunction by GAMESS for N2 molucular, the optimization progress is successful, However, when we do DMC calculation, the energy of DMC is drop...
The newest version of QMCPACK is not support the multi-derterminant input file gernerated by Pyscf now. I would like to ask if this feature can be added in the next...
In the process of DMC calculations, the following warning appeared, but the task did not stop, ultimately the DMC energy results are wrong.  
The MolPyscfToQPkpts is a Python program which converts the calculation results obtained by PySCF to qpdat.h5 file, but I don't know how to convert the qpdat.h5 to QP2 input to...
The system in study is a diamond-structure silicon crystal with a 2×1×1 supercell. The PySCF input is modeled after the test case in qmcpack-4.0.0/tests/solids/diamondC_1x1x1-Gaussian_pp_MSD/twf_input/Carbon1x1x1-tw0.py. However, the multistate calculation included in...
[mpc.tar.gz](https://github.com/user-attachments/files/22940066/mpc.tar.gz) When I was conducting the DMC calculation for the supercell of diamond with dimensions 2*2*1, I used MPC energy correction. However, I found that the MPC corrected energy was...
the example from file "qmcpack-4.1.0/tests/converter/test_LiH_MSD_pyscsf/LiH.py" runs successfully, however, when convert the LiH_multidet.h5 file to qmcpack is wrong. the test text is "convert4qmc -orbitals LiH.h5 -multidet LiH_multidet.h5", the error message shows...