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SebWouters / CheMPS2

CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
GNU General Public License v2.0
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Parallel support #68

Closed hungpham2017 closed 5 years ago

hungpham2017 commented 5 years ago

Hello Seb,

I am using CheMPS2 through the PySCF interface. As I understand correctly, this is a non-MPI-supported version (PyCheMPS2). My question is whether there is a python interface that supports MPI. If not, whether OpenMP is still supported in PyCheMPS2, that means one still can gain some speed-up if using more processors. Thank you,

SebWouters commented 5 years ago

Hi @hungpham2017

OpenMP is supported, but MPI not, in the PyCheMPS2 interface to libchemps2.

Best regards, Sebastian