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SPAHM(b) generation #71

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jvschleicher opened this issue Jun 28, 2024 · 0 comments · May be fixed by #72
Open

SPAHM(b) generation #71

jvschleicher opened this issue Jun 28, 2024 · 0 comments · May be fixed by #72
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@jvschleicher
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running: python -m qstack.spahm.rho.bond --ecp ccpvdzpp --same_basis --mol mol.inp --name mol.npy

gives the following error (the molecules contain heavy atoms up to I, including Pd):

all_atoms = np.array([mol.elements for mol in mols])
Traceback (most recent call last):
File "/home//miniconda3/envs/qstack/lib/python3.9/runpy.py", line 197, in _run_module_as_main
return _run_code(code, main_globals, None,
File "/home//miniconda3/envs/qstack/lib/python3.9/runpy.py", line 87, in _run_code
exec(code, run_globals)
File "/home//miniconda3/envs/qstack/lib/python3.9/site-packages/qstack/spahm/rho/bond.py", line 204, in
main()
File "/home//miniconda3/envs/qstack/lib/python3.9/site-packages/qstack/spahm/rho/bond.py", line 192, in main
reps = get_repr(mols, xyzlist, args.guess, xc=args.xc, spin=spin, readdm=args.readdm, printlevel=args.print,
File "/home//miniconda3/envs/qstack/lib/python3.9/site-packages/qstack/spahm/rho/bond.py", line 119, in get_repr
allvec = bond(mols, dms, bpath, cutoff, omods,
File "/home//miniconda3/envs/qstack/lib/python3.9/site-packages/qstack/spahm/rho/bond.py", line 61, in bond
DM = utils.dm_open_mod(dm, omod) if spin else dm
ValueError: The truth value of an array with more than one element is ambiguous. Use a.any() or a.all()

@YAY-C YAY-C linked a pull request Jun 30, 2024 that will close this issue
3 tasks
@YAY-C YAY-C self-assigned this Jul 2, 2024
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