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set Lbar dir default to Lin, handle case with n_exc_inout=-1 #97

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set Lbar dir default to Lin, handle case with n_exc_inout=-1 #97

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18 changes: 15 additions & 3 deletions yambopy/exciton_phonon/excph_matrix_elements.py
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Original file line number Diff line number Diff line change
Expand Up @@ -131,8 +131,20 @@ def exciton_phonon_matelem_iQ(elphdb,wfdb,Dmats,BSE_dir,BSE_Lin_dir=None,
"""
latdb = wfdb.ydb
# Load and rotate Lin(Q)
if BSE_Lin_dir is None: BSE_Lin_dir = BSE_dir
Ak = rotate_Akcv_Q(wfdb, Q_in, Dmats, neigs=nexc_in, folder=BSE_Lin_dir)

if nexc_in == -1: nexc_in = Ak.shape[0]

# If nexc_out is -1, we need to know it before the MPI chunking
if nexc_out == -1:
if rank==0: print("nexc_out is -1, determining the number of excitons from database...")
idx_BZQ0 = wfdb.kptBZidx(Q_in + elphdb.qpoints[0])
iQ_iBZ0 = wfdb.ydb.kpoints_indexes[idx_BZQ0]
filename0 = 'ndb.BS_diago_Q%d' % (iQ_iBZ0+1)
excdb0 = YamboExcitonDB.from_db_file(wfdb.ydb,filename=filename0,folder=BSE_dir,Load_WF=False, neigs=-1)
nexc_out = len(excdb0.eigenvalues)
if rank==0: print(f"nexc_out determined: {nexc_out}")

# Compute ex-ph
bse_bnds_range = [wfdb.min_bnd,wfdb.min_bnd + wfdb.nbands]

Expand Down Expand Up @@ -199,12 +211,12 @@ def save_or_load_dmat(wfdb, mode='run', dmat_file='Dmats.npy'):
"""
if dmat_file[-4:]!='.npy': dmat_file = dmat_file+'.npy'
if mode=='save':
print('Saving D matrices...')
if rank==0: print('Saving D matrices...')
Dmats = wfdb.Dmat()
if rank==0: np.save(dmat_file,Dmats)
return Dmats
elif mode=='load':
print('Loading D matrices...')
if rank==0: print('Loading D matrices...')
if not os.path.exists(dmat_file):
raise FileNotFoundError(f"Cannot load '{dmat_file}' - file does not exist.")
Dmats_loaded = np.load(dmat_file)
Expand Down