Fix: dmin is replaced by dmax (deepmodeling#5829)

* fix deepmodeling#5819

Author: haozhihan

source/module_hsolver/diago_iter_assist.cpp

@@ -118,6 +118,9 @@ void DiagoIterAssist<T, Device>::diagH_subspace(const hamilt::Hamilt<T, Device>*
     // after generation of H and S matrix, diag them
     DiagoIterAssist::diagH_LAPACK(nstart, n_band, hcc, scc, nstart, en, vcc);
 
+
+    const int ld_temp = in_place ? dmax : dmin;
+
     { // code block to calculate evc
         gemm_op<T, Device>()(ctx,
                              'N',
@@ -132,12 +135,12 @@ void DiagoIterAssist<T, Device>::diagH_subspace(const hamilt::Hamilt<T, Device>*
                              nstart,
                              &zero,
                              temp,
-                             dmin);
+                             ld_temp);
     }
 
     if (!in_place)
     {
-        matrixSetToAnother<T, Device>()(ctx, n_band, temp, dmin, evc.get_pointer(), dmax);
+        matrixSetToAnother<T, Device>()(ctx, n_band, temp, ld_temp, evc.get_pointer(), dmax);
         delmem_complex_op()(ctx, temp);
     }
     delmem_complex_op()(ctx, hcc);