Description
Hi
I have installed pyscf and mpifpyscf with conda. Now I am trying to run the example file 01-parallel_krhf.py as instructed in the header with OMP_NUM_THREADS=4 mpirun -np 4 python 01-parallel_krhf.py
First of all, I had to explicitly set the cell dimensions and positions with
cell.atom = 'C 0.0 0.0 0.0; C 0.8917 0.8917 0.8917; ...
cell.a = '6.740275141 0 0; 0 6.740275141 0; 0 0 6.740275141'
otherwise the simulation would crash because of an empty numpy array.
Even then the simulation crashes in mf.scf() with the following traceback:
Traceback (most recent call last):
File "01-parallel_krhf.py", line 49, in
print(mf.scf())
File "[...]/anaconda3/envs/qt/lib/python3.8/site-packages/pyscf/scf/hf.py", line 1648, in scf
kernel(self, self.conv_tol, self.conv_tol_grad,
File "[...]/anaconda3/envs/qt/lib/python3.8/site-packages/pyscf/scf/hf.py", line 127, in kernel
vhf = mf.get_veff(mol, dm)
File "[...]/anaconda3/envs/qt/lib/python3.8/site-packages/pyscf/pbc/scf/khf.py", line 649, in get_veff
vj, vk = self.get_jk(cell, dm_kpts, hermi, kpts, kpts_band)
File "[...]/anaconda3/envs/qt/lib/python3.8/site-packages/pyscf/pbc/scf/khf.py", line 631, in get_jk
vj, vk = self.with_df.get_jk(dm_kpts, hermi, kpts, kpts_band,
File "[...]/anaconda3/envs/qt/lib/python3.8/site-packages/mpi4pyscf/pbc/df/df.py", line 545, in get_jk
vk = mpi_df_jk.get_k_kpts(self, dm, hermi, kpts, kpts_band, exxdiv)
File "[...]/anaconda3/envs/qt/lib/python3.8/site-packages/mpi4pyscf/tools/mpi.py", line 604, in with_mpi
return pool.apply(_distribute_call, (None, f, dev, args, kwargs),
File "[...]/anaconda3/envs/qt/lib/python3.8/site-packages/mpi4pyscf/tools/mpi_pool.py", line 141, in apply
result = function(*master_args)
File "[...]/anaconda3/envs/qt/lib/python3.8/site-packages/mpi4pyscf/tools/mpi.py", line 584, in _distribute_call
return fn(dev, *args, **kwargs)
File "[...]/anaconda3/envs/qt/lib/python3.8/site-packages/mpi4pyscf/pbc/df/df_jk.py", line 63, in get_k_kpts
vk = df_jk.get_k_kpts(mydf, dm_kpts, hermi, kpts, kpts_band, exxdiv)
File "[...]/anaconda3/envs/qt/lib/python3.8/site-packages/pyscf/pbc/df/df_jk.py", line 162, in get_k_kpts
mydf.build(kpts_band=kpts_band)
File "[...]/anaconda3/envs/qt/lib/python3.8/site-packages/mpi4pyscf/tools/mpi.py", line 602, in with_mpi
return f(dev, *args, **kwargs)
File "[...]/anaconda3/envs/qt/lib/python3.8/site-packages/mpi4pyscf/pbc/df/df.py", line 86, in build
mydf._make_j3c(cell, mydf.auxcell, kptij_lst, cderi)
File "[...]/anaconda3/envs/qt/lib/python3.8/site-packages/mpi4pyscf/pbc/df/df.py", line 346, in _make_j3c
_assemble(mydf, kptij_lst, j3c_jobs, gen_int3c, ft_fuse, cderi_file, fswap, log)
File "[...]/anaconda3/envs/qt/lib/python3.8/site-packages/mpi4pyscf/pbc/df/df.py", line 367, in _assemble
ft_fuse(job_id, k, ish0, ish1)
File "[...]/anaconda3/envs/qt/lib/python3.8/site-packages/mpi4pyscf/pbc/df/df.py", line 313, in ft_fuse
dat = ft_ao._ft_aopair_kpts(cell, Gv[p0:p1], shls_slice, aosym, b,
AttributeError: module 'pyscf.pbc.df.ft_ao' has no attribute '_ft_aopair_kpts'
How can I fix this issue?
Is mpi4pyscf supposed to run with pyscf 1.7 or do I have to revert to an earlier version?
Thanks in advance