diff --git a/src/dft/md_extrapolation.cpp b/src/dft/md_extrapolation.cpp index 81675b003..a9fd6275e 100644 --- a/src/dft/md_extrapolation.cpp +++ b/src/dft/md_extrapolation.cpp @@ -218,10 +218,10 @@ LinearWfcExtrapolation::push_back_history(const K_point_set& kset__, const Densi for (auto it : kset__.spl_num_kpoints()) { // wf::Wave_functions - auto& kp = *kset__.get(it.i); + auto& kp = *kset__.get(it.i); const auto& wfc = kp.spinor_wave_functions(); - int num_sc = wfc.num_sc(); + int num_sc = wfc.num_sc(); for (int i = 0; i < num_sc; ++i) { mdarray ek_loc({nbnd}); for (int ie = 0; ie < nbnd; ++ie) { @@ -254,7 +254,7 @@ void LinearWfcExtrapolation::extrapolate(K_point_set& kset__, Density& density__, Potential& potential__) const { auto& ctx = kset__.ctx(); - auto H0 = Hamiltonian0(potential__, false); + auto H0 = Hamiltonian0(potential__, false); if (wfc_.size() < 2 || this->skip_) { std::stringstream ss; @@ -262,8 +262,8 @@ LinearWfcExtrapolation::extrapolate(K_point_set& kset__, Density& density__, Pot ctx.message(2, __func__, ss); // orthogonalize wfc (overlap matrix depends on ion positions) for (auto it : kset__.spl_num_kpoints()) { - auto& kp = *kset__.get(it.i); - auto& wfc = kp.spinor_wave_functions(); + auto& kp = *kset__.get(it.i); + auto& wfc = kp.spinor_wave_functions(); if (wfc_.size() == 1) { auto& wfc_prev = *(wfc_.back().at(it.i)); loewdin(ctx, kp, H0, wfc, wfc_prev); @@ -304,7 +304,7 @@ LinearWfcExtrapolation::extrapolate(K_point_set& kset__, Density& density__, Pot // psi_tilde <- 2*C(t_{n-1}) wf::Wave_functions psi_tilde(kp.gkvec_sptr(), num_mag_dims, num_wf, memory_t::host); auto br = wf::band_range(0, wfc.num_wf()); - auto sr = wf::spin_range(0, num_mag_dims+1); + auto sr = wf::spin_range(0, num_mag_dims + 1); std::vector twos(num_wf, 2); std::vector zeros(num_wf, 0); wf::axpby(memory_t::host, sr, br, twos.data(), &wfc, zeros.data(), &psi_tilde);