With the lastest version (2.4.0) of pyscf, running RKS() results in a mf object with property kpts, which causes an UnboundLocalError in determinant_tools.py when generating a wf
Minimal example to reproduce the error:
import pyscf.pbc
import numpy as np
import pyscf.pbc.dft
cell = pyscf.pbc.gto.Cell()
cell.atom = '''C 0. 0. 0.
C 0.8917 0.8917 0.8917
C 1.7834 1.7834 0.
C 2.6751 2.6751 0.8917
C 1.7834 0. 1.7834
C 2.6751 0.8917 2.6751
C 0. 1.7834 1.7834
C 0.8917 2.6751 2.6751'''
cell.basis = 'ccecp-ccpvdz'
cell.ecp = 'ccecp'
cell.exp_to_discard = 0.2
cell.a = np.eye(3)*3.5668
cell.verbose=3
cell.build()
mf = pyscf.pbc.dft.KRKS(cell).density_fit()
mf.kernel()
wf, to_opt = pyq.generate_wf(cell, mf)
The error:
File [~/compiled](https://file+.vscode-resource.vscode-cdn.net/Users/chow/research/orbital_eval/~/compiled) library/pyqmc/pyqmc/wftools.py:28, in generate_slater(mol, mf, optimize_determinants, optimize_orbitals, optimize_zeros, epsilon, **kwargs)
12 def generate_slater(
13 mol,
14 mf,
...
141 occupation[s][ka].remove(a)
142 occupation[s][ki].append(i)
--> 143 return occupation
UnboundLocalError: cannot access local variable 'occupation' where it is not associated with a value
With the lastest version (2.4.0) of pyscf, running
RKS()
results in amf
object with propertykpts
, which causes an UnboundLocalError in determinant_tools.py when generating a wfMinimal example to reproduce the error:
The error: