Merge pull request #2501 from jmmshn/no_complex

Remove complex numbers from the definition of WSWQ

Author: mkhorton

pymatgen/io/vasp/outputs.py

@@ -5652,12 +5652,19 @@ class WSWQ(MSONable):
     The indices of WSWQ.data are:
         [spin][kpoint][band_i][band_j]
 
+    Attributes:
+        nspin: Number of spin channels
+        nkpoints: Number of k-points
+        nbands: Number of bands
+        me_real: Real part of the overlap matrix elements
+        me_imag: Imaginary part of the overlap matrix elements
     """
 
     nspin: int
     nkpoints: int
     nbands: int
-    data: np.ndarray
+    me_real: np.ndarray
+    me_imag: np.ndarray
 
     @classmethod
     def from_file(cls, filename):
@@ -5694,7 +5701,7 @@ def from_file(cls, filename):
         # NOTE: loop order (slow->fast) spin -> kpoint -> j -> i
         data = data.reshape((nspin, nkpoints, nbands, nbands))
         data = np.swapaxes(data, 2, 3)  # swap i and j
-        return cls(nspin=nspin, nkpoints=nkpoints, nbands=nbands, data=data)
+        return cls(nspin=nspin, nkpoints=nkpoints, nbands=nbands, me_real=np.real(data), me_imag=np.imag(data))
 
 
 class UnconvergedVASPWarning(Warning):

pymatgen/io/vasp/tests/test_outputs.py

@@ -2162,10 +2162,16 @@ def setUp(self):
 
     def test_consistency(self):
         self.assertEqual(True, True)
-        self.assertEqual(self.wswq.nbands, 288)
-        self.assertEqual(self.wswq.nkpoints, 2)
+        self.assertEqual(self.wswq.nbands, 18)
+        self.assertEqual(self.wswq.nkpoints, 20)
         self.assertEqual(self.wswq.nspin, 2)
-        self.assertEqual(self.wswq.data.shape, (2, 2, 288, 288))
+        self.assertEqual(self.wswq.me_real.shape, (2, 20, 18, 18))
+        self.assertEqual(self.wswq.me_imag.shape, (2, 20, 18, 18))
+        for itr, (r, i) in enumerate(zip(self.wswq.me_real[0][0][4], self.wswq.me_imag[0][0][4])):
+            if itr == 4:
+                assert np.linalg.norm([r, i]) > 0.999
+            else:
+                assert np.linalg.norm([r, i]) < 0.001
 
 
 if __name__ == "__main__":