Small changes after merging PR #57

Author: Fulvio Paleari

yambopy/bse/exciton_matrix_elements.py

@@ -1,4 +1,5 @@
 ###
+# Authors: MN
 ###
 # This file contains a genenal functions to compute
 # < S | O | S'>, where O is an operator.
@@ -34,7 +35,7 @@ def exciton_X_matelem(exe_kvec, O_qvec, Akq, Ak, Omn, kpts, contribution='b', di
         ie Omn = < k+q, m, s | O(q) | n, k, s>, where m_bnd and n_bnd are final and initial bands, respectively.
         s is spin index
     kpts : array_like
-        K-points used to construct the BSE with shape (nk, 3).
+        K-points used to construct the BSE with shape (nk, 3) in crystal coordinates.
     contribution : str, optional
         Specifies the contribution to include in the calculation:
         - 'e' : Only electronic contribution.

yambopy/bse/realSpace_excitonwf.py

@@ -1,3 +1,6 @@
+##
+# Authors: MN
+##
 ### Compute real space exction wavefunction when hole/electron is fixed.
 import numpy as np
 from yambopy.kpoints import build_ktree, find_kpt

yambopy/dbs/excitondb.py

@@ -3,7 +3,7 @@
 #
 # Copyright (C) 2024 The Yambo Team
 #
-# Authors: HPC, AMS, FP, RR
+# Authors: HPC, AMS, FP, RR, MN
 #
 # This file is part of the yambopy project
 #
@@ -134,9 +134,11 @@ def from_db_file(cls,lattice,filename='ndb.BS_diago_Q1',folder='.',Load_WF=True,
                 r_residual = rer+imr*I
 
             car_qpoint = None
-            if 'Q-point' in list(database.variables.keys()):
-                # Finite momentum
-                car_qpoint = database.variables['Q-point'][:]/lattice.alat
+            # Finite momentum
+            if 'BS_Q' in list(database.variables.keys()):                         # Lumen compatibility
+                car_qpoint = database.variables['BS_Q'][...].data/lattice.alat
+            elif 'Q-point' in list(database.variables.keys()):
+                car_qpoint = database.variables['Q-point'][...].data/lattice.alat # Yambo compatibility
             if Qpt=="1": car_qpoint = np.zeros(3)
 
             #eigenvectors
@@ -329,7 +331,7 @@ def real_wf_to_cube(self, iexe, wfdb, fixed_postion=[0,0,0], supercell=[1,1,1],
             phase = False
         if phase and len(iexe_degen_states) > 1:
             phase = False
-            print("Warning: phase plots donot work for degenerate states")
+            print("Warning: phase plots do not work for degenerate states")
 
         print('Computing exciton wavefunction (%s density) to real space.' %(name_file))
         sc_latvecs, atom_nums, atom_pos, real_wfc = ex_wf2Real(Akcv, Qpt, wfdb, [np.min(self.table[:, 1]),
@@ -351,11 +353,10 @@ def real_wf_to_cube(self, iexe, wfdb, fixed_postion=[0,0,0], supercell=[1,1,1],
         real_wfc *= (1.0/max_normalize_val)
         # write to cube file 
         print('Writing to .cube file')
-        write_cube('exe_wf_%s_%d.cube' %(name_file,iexe+1),
+        write_cube('exe_wf_%s_Qpt%s_state%d.cube' %(name_file,self.Qpt,iexe+1),
                    real_wfc, sc_latvecs, atom_pos, atom_nums,
                    header='Real space exciton wavefunction')
 
-
     def get_nondegenerate(self,eps=1e-4):
         """
         get a list of non-degenerate excitons

yambopy/letzelphc_interface/lelphcdb.py

@@ -253,7 +253,7 @@ def change_convention(self, qpt, elph_iq, convention='yambo'):
         if convention.strip() != 'yambo': convention = 'standard'
         if self.convention == convention: return elph_iq
         if convention == 'standard': factor = 1.0
-        else :factor = -1.0
+        else: factor = -1.0
         idx_q = find_kpt(self.ktree, factor*qpt[None, :] + self.kpoints)
         return elph_iq[idx_q, ...]
 
@@ -267,7 +267,8 @@ def __str__(self):
         app('nmodes: %d'%self.nm)
         app('natoms: %d'%self.nat)
         app('nbands: %d %d'%(self.nb1,self.nb2))
- 
+        app('convention: %s'%self.convention)
+
         if self.verbose:
 
             if hasattr(self, 'ph_eigenvectors'):