diff --git a/source/module_lr/dm_trans/dmr_complex.cpp b/source/module_lr/dm_trans/dmr_complex.cpp index 8cba19cb49..7a400f3bcc 100644 --- a/source/module_lr/dm_trans/dmr_complex.cpp +++ b/source/module_lr/dm_trans/dmr_complex.cpp @@ -42,7 +42,7 @@ namespace elecstate } #endif // loop over k-points - if (PARAM.inp.nspin != 4) + if (PARAM.inp.nspin != 4) { for (int ik = 0; ik < this->_nk; ++ik) { // cal k_phase @@ -70,9 +70,11 @@ namespace elecstate tmp_DMR_pointer += this->_paraV->get_col_size(iat2); } } +} // treat DMR as pauli matrix when NSPIN=4 - if (PARAM.inp.nspin == 4) + if (PARAM.inp.nspin == 4) { throw std::runtime_error("complex DM(R) with NSPIN=4 is not implemented yet"); +} } } }