From dfa9bd87c3c6117b7496be2d857f56c80dfdc8dd Mon Sep 17 00:00:00 2001
From: Martin Kuban <kuban@physik.hu-berlin.de>
Date: Thu, 18 Jun 2020 16:27:06 +0200
Subject: [PATCH] added option to rescale dos values
---
nomad_dos_fingerprints/DOSfingerprint.py | 8 ++++----
1 file changed, 4 insertions(+), 4 deletions(-)
diff --git a/nomad_dos_fingerprints/DOSfingerprint.py b/nomad_dos_fingerprints/DOSfingerprint.py
index 1f844eb..b0a7627 100644
--- a/nomad_dos_fingerprints/DOSfingerprint.py
+++ b/nomad_dos_fingerprints/DOSfingerprint.py
@@ -14,8 +14,8 @@ class DOSFingerprint():
self.filling_factor = 0
self.grid_id = None
- def calculate(self, dos_energies, dos_values, grid_id = 'dg_cut:56:-2:7:(-10, 5)'):
- energy, dos = self._convert_dos(dos_energies, dos_values)
+ def calculate(self, dos_energies, dos_values, grid_id = 'dg_cut:56:-2:7:(-10, 5)', unit_cell_volume = 1, n_atoms = 1):
+ energy, dos = self._convert_dos(dos_energies, dos_values, unit_cell_volume = unit_cell_volume, n_atoms = n_atoms)
raw_energies, raw_dos = self._integrate_to_bins(energy, dos)
grid = Grid().create(grid_id = grid_id)
self.grid_id = grid.get_grid_id()
@@ -49,13 +49,13 @@ class DOSFingerprint():
y_integ = np.array([np.trapz(y_interp[idx:idx + 2], x_interp[idx:idx + 2]) for idx in range(len(x_interp)-1)])
return x_interp[:-1], y_integ
- def _convert_dos(self, energy, dos):
+ def _convert_dos(self, energy, dos, unit_cell_volume = 1, n_atoms = 1):
"""
Convert units of DOS from energy: Joule; dos: states/volume/Joule to eV and sum spin channels if they are present.
"""
energy = np.array([value / ELECTRON_CHARGE for value in energy])
dos_channels = [np.array(values) for values in dos]
- dos = sum(dos_channels) * ELECTRON_CHARGE
+ dos = sum(dos_channels) * ELECTRON_CHARGE * unit_cell_volume * n_atoms
return energy, dos
def _binary_bin(self, dos_value, grid_bins):
--
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