wuchiz

It seems directly passing the density matrices from previous calculation by dm argument to kernel is ok.

@wxj6000 Take a simple example to explain, I have two conformations mol1 (QM)/coord_mm1(MM) and mol2(QM)/coord_mm2(MM). ``` mol1 = pyscf.M(atom=atom1, basis='3-21g', max_memory=40000) mol2 = pyscf.M(atom=atom2, basis='3-21g', max_memory=40000) mf_GPU = rks.RKS(mol,xc='b3lyp').density_fit() coord_mm1...

By the way, If my simulation program can return a cupy array containing coordinates in gpu, can gpu4pyscf take this as input to avoid the data transfer between cpu and...

@wxj6000 @MoleOrbitalHybridAnalyst. Thank you so much for your help! I have already integrated QMMM-PBC into Sponge (https://spongemm.cn/zh/home) successfully following the example. It's a quite useful example for me. For the...