Fix FCIDump namelist ending
A FCIDump's header may end with `/` or `&END` (https://hande.readthedocs.io/en/latest/manual/integrals.html#fcidump-format). Since PySCF v1.7.2 (https://github.com/pyscf/pyscf/commit/2675459c079eab6a4df9f3fd64c91a13c62c27d7#diff-e3c4e82f238e6aa6add8d26b42ce1363) the end must be `&END`. Thus we introduce this fix to comply with their FCIDump parser.
@@ -53,7 +53,7 @@ def dump(outpath: str, norb: int, nelec: int, hijs: List[float], hijkls: List[fl
else:
assert len(orbsym) == norb
outfile.write(' ORBSYM=' + ','.join(orbsym) + '\n')
- outfile.write(' ISYM={:d},\n/&END\n'.format(isym))
+ outfile.write(' ISYM={:d},\n&END\n'.format(isym))
# append 2e integrals
_dump_2e_ints(hijkl, mos, outfile)
if hijkl_ba is not None:
