Add INPUT parameter bands_to_print for get_wf calculation (deepmo…

…deling#4466) * Did nothing, just formatting istate_envelope using clang-format * Add bands_to_print param for get_wf calculation * [pre-commit.ci lite] apply automatic fixes --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
mohanchen · Jun 22, 2024 · 045843d · 045843d
1 parent 8c2b4a9
commit 045843d
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Showing 3 changed files with 289 additions and 127 deletions.
diff --git a/source/module_esolver/esolver_ks_lcao_elec.cpp b/source/module_esolver/esolver_ks_lcao_elec.cpp
@@ -467,6 +467,7 @@ void ESolver_KS_LCAO<TK, TR>::others(const int istep)
                       this->kv,
                       GlobalV::nelec,
                       GlobalV::NBANDS_ISTATE,
+                      INPUT.get_out_band_kb(),
                       GlobalV::NBANDS,
                       GlobalV::NSPIN,
                       GlobalV::NLOCAL,
@@ -485,6 +486,7 @@ void ESolver_KS_LCAO<TK, TR>::others(const int istep)
                       this->kv,
                       GlobalV::nelec,
                       GlobalV::NBANDS_ISTATE,
+                      INPUT.get_out_band_kb(),
                       GlobalV::NBANDS,
                       GlobalV::NSPIN,
                       GlobalV::NLOCAL,