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make a MIS property for the Density object #129

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merged 2 commits into from
Mar 6, 2022
Merged

make a MIS property for the Density object #129

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cca7ee0
make a MIS property for the Density object
timcallow Mar 3, 2022
d9dfbf2
Call Density.MIS in writeoutput instead of recalculating
timcallow Mar 3, 2022
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9 changes: 9 additions & 0 deletions atoMEC/staticKS.py
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Original file line number Diff line number Diff line change
Expand Up @@ -619,6 +619,8 @@ def __init__(self, orbs):
"N": np.zeros((config.spindims)),
}

self._MIS = 0.0

self._orbs = orbs

@property
Expand Down Expand Up @@ -655,6 +657,13 @@ def unbound(self):
self._unbound = self.construct_rho_unbound()
return self._unbound

@property
def MIS(self):
"""ndarray: the mean ionization state."""
occs_pos = np.where(self._orbs.eigvals > 0, self._orbs.occnums_w, 0)
self._MIS = np.sum(occs_pos, axis=(0, 2, 3)) + self.unbound["N"]
return self._MIS

@staticmethod
def construct_rho_orbs(eigfuncs, occnums, xgrid):
"""
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3 changes: 1 addition & 2 deletions atoMEC/writeoutput.py
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Expand Up @@ -282,8 +282,7 @@ def write_final(self, energy, orbitals, density, conv_vals):
output_str += self.write_final_energies(energy) + spc

# write the chemical potential and mean ionization state
occs_pos = np.where(orbitals.eigvals > 0, orbitals.occnums_w, 0)
N_ub = np.sum(occs_pos, axis=(0, 2, 3)) + density.unbound["N"]
N_ub = density.MIS

if config.spindims == 2:
mu_str = "Chemical potential (u/d)"
Expand Down