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6 lines
184 B
Python
6 lines
184 B
Python
from pymbd import mbd_energy_species
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from pymbd.fortran import MBDGeom
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energy = mbd_energy_species([(0, 0, 0), (0, 0, 7.5)], ['Ar', 'Ar'], [1, 1], 0.83)
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print("energy="+str(energy))
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