Searched refs:refpot_pbe (Results 1 – 1 of 1) sorted by relevance
| /dports/science/xcfun/xcfun-2.1.1-1-gf87ca0e/tests/ |
| H A D | test_xcfun.py | 192 def refpot_pbe(): function
204 def test_pbe_potential_restr(pbe_fun, dens, densgrad, denshess, refen_pbe, refpot_pbe): argument
207 assert_allclose(out[:, 1], refpot_pbe)
223 def test_pbe_potential_unrestr_closedshell(pbe_fun, dens, densgrad, denshess, refen_pbe, refpot_pbe… argument
238 assert_allclose(out[:, 1], refpot_pbe)
239 assert_allclose(out[:, 2], refpot_pbe)
261 …_potential_unrestr_closedshell(pbe_fun, dens, spindens, densgrad, denshess, refen_pbe, refpot_pbe): argument
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