[fix] ensure tetrahedron arrays use int64 for atm.dos_tetra_weights_3d

Author: the-hampel

python/triqs_dft_tools/converters/plovasp/proj_shell.py

@@ -430,8 +430,9 @@ def density_of_states(self, el_struct, emesh):
                         w_k[ik, ib, isp, io, :] = proj_k * proj_k.conj()
 
 #        eigv_ef = el_struct.eigvals[ik, ib, isp] - el_struct.efermi
-        itt = el_struct.kmesh['itet'].T.copy()
-# k-indices are starting from 0 in Python
+        # Ensure correct dtype for C++ atm.dos_tetra_weights_3d (expects long)
+        itt = np.ascontiguousarray(el_struct.kmesh['itet'].T, dtype=np.int64)
+        # k-indices are starting from 0 in Python
         itt[1:, :] -= 1
         for isp in range(ns):
             for ib, eigk in enumerate(el_struct.eigvals[:, self.ib_min:self.ib_max+1, isp].T):

python/triqs_dft_tools/converters/plovasp/vaspio.py

@@ -733,9 +733,11 @@ def __init__(self, h5path):
             self.ksymmap = kpoints['kpoints_symmetry_mapping']
             self.ksymmap -= 1
             try:
-                self.ntet = kpoints['num_tetrahedra']
-                self.vtet = kpoints['volume_weight_tetrahedra']
-                self.itet = kpoints['coordinate_id_tetrahedra']
+                self.ntet = int(kpoints['num_tetrahedra'])
+                # VASP stores a single tetrahedron volume weight
+                self.volt = float(np.array(kpoints['volume_weight_tetrahedra']).ravel()[0])
+                # Ensure correct dtype for C++ atm.dos_tetra_weights_3d (expects long)
+                self.itet = np.ascontiguousarray(kpoints['coordinate_id_tetrahedra'], dtype=np.int64)
             except KeyError:
                 print("  No tetrahedron data found in vaspout.h5. Skipping...")
                 self.ntet = 0