diff --git a/python/triqs_dft_tools/sumk_dft.py b/python/triqs_dft_tools/sumk_dft.py index 6c590c11..77bb131d 100644 --- a/python/triqs_dft_tools/sumk_dft.py +++ b/python/triqs_dft_tools/sumk_dft.py @@ -2353,30 +2353,31 @@ class SumkDFT(object): assert self.SP == 0, "Spin-polarized density matrix is not implemented" if mpi.is_master_node(): - with open(filename, 'w') as f: - f.write(" %i -1 ! Number of k-points, default number of bands\n" % len(kpts_to_write)) - for index, ik in enumerate(kpts_to_write): - ib1 = band_window[0][ik, 0] - ib2 = band_window[0][ik, 1] - f.write(" %i %i %i\n" % (index + 1, ib1, ib2)) - for inu in range(self.n_orbitals[ik, 0]): - for imu in range(self.n_orbitals[ik, 0]): - if (self.SO == 1): - valre = (deltaN['ud'][ik][inu, imu].real) / 1.0 - valim = (deltaN['ud'][ik][inu, imu].imag) / 1.0 - f.write(" %.14f %.14f" % (valre, valim)) - else: - valre = (deltaN['up'][ik][inu, imu].real + deltaN['down'][ik][inu, imu].real) / 2.0 - valim = (deltaN['up'][ik][inu, imu].imag + deltaN['down'][ik][inu, imu].imag) / 2.0 - f.write(" %.14f %.14f" % (valre, valim)) - f.write("\n") - if os.path.isfile('vasptriqs.h5'): with HDFArchive('vasptriqs.h5', 'a') as vasp_h5: if 'triqs' not in vasp_h5: vasp_h5.create_group('triqs') vasp_h5['triqs']['band_window'] = band_window vasp_h5['triqs']['deltaN'] = deltaN + else: + with open(filename, 'w') as f: + f.write(" %i -1 ! Number of k-points, default number of bands\n" % len(kpts_to_write)) + for index, ik in enumerate(kpts_to_write): + ib1 = band_window[0][ik, 0] + ib2 = band_window[0][ik, 1] + f.write(" %i %i %i\n" % (index + 1, ib1, ib2)) + for inu in range(self.n_orbitals[ik, 0]): + for imu in range(self.n_orbitals[ik, 0]): + if (self.SO == 1): + valre = (deltaN['ud'][ik][inu, imu].real) / 1.0 + valim = (deltaN['ud'][ik][inu, imu].imag) / 1.0 + f.write(" %.14f %.14f" % (valre, valim)) + else: + valre = (deltaN['up'][ik][inu, imu].real + deltaN['down'][ik][inu, imu].real) / 2.0 + valim = (deltaN['up'][ik][inu, imu].imag + deltaN['down'][ik][inu, imu].imag) / 2.0 + f.write(" %.14f %.14f" % (valre, valim)) + f.write("\n") + elif dm_type == 'elk':