diff --git a/doc/reference/h5structure.rst b/doc/reference/h5structure.rst index 76ff3a04..982edf75 100644 --- a/doc/reference/h5structure.rst +++ b/doc/reference/h5structure.rst @@ -23,9 +23,9 @@ In order to be used with the DMFT routines, the following data needs to be provi * `SO`, numpy.int. 1 if spin-orbit interaction is included, 0 otherwise. - * `charge_below`, numpy.float. The number of electrons in the crystal below the correlated orbitals. + * `charge_below`, numpy.float. The number of electrons in the crystal below the correlated orbitals. Note that this is for compatibility with dmftproj. - * `density_required`, numpy.float. Required total electron density, important for the determination of the chemical potential. The density of the correlated electrons is then `density_required`-`charge_below`. + * `density_required`, numpy.float. Required total electron density, important for the determination of the chemical potential. The density within the projection window is then `density_required`-`charge_below`. * `symm_op`, numpy.int. 1 if symmetry operations are used for the BZ sums, 0 if all k-points are directly included in the input. diff --git a/test/hk_convert.output.h5 b/test/hk_convert.output.h5 index 6f288a7f..e9b58388 100644 Binary files a/test/hk_convert.output.h5 and b/test/hk_convert.output.h5 differ diff --git a/test/hk_convert_hamiltonian.hk b/test/hk_convert_hamiltonian.hk index 781fa1f0..ece91afc 100644 --- a/test/hk_convert_hamiltonian.hk +++ b/test/hk_convert_hamiltonian.hk @@ -1,9 +1,9 @@ 27 1.0 1 - 1 1 2 3 + 0 0 2 3 1 - 1 1 2 3 0 1 + 0 0 2 3 0 1 2 2 3 -0.99637800 0.00000000 0.00000000 0.00000000 -0.99637800 0.00000000