From ad1d463658eb13b5a79943795d217ee98960b837 Mon Sep 17 00:00:00 2001
From: haozhihan <haozhi.han@stu.pku.edu.cn>
Date: Tue, 7 Jan 2025 15:48:43 +0800
Subject: [PATCH 1/3] fix #5819

---
 source/module_hsolver/diago_iter_assist.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/source/module_hsolver/diago_iter_assist.cpp b/source/module_hsolver/diago_iter_assist.cpp
index bdb60ffaff..a2a38b069b 100644
--- a/source/module_hsolver/diago_iter_assist.cpp
+++ b/source/module_hsolver/diago_iter_assist.cpp
@@ -132,7 +132,7 @@ void DiagoIterAssist<T, Device>::diagH_subspace(const hamilt::Hamilt<T, Device>*
                              nstart,
                              &zero,
                              temp,
-                             dmin);
+                             dmax);
     }
 
     if (!in_place)

From 2a41b1d300cd5f5c405c43b3df359b822730dcb6 Mon Sep 17 00:00:00 2001
From: haozhihan <haozhi.han@stu.pku.edu.cn>
Date: Thu, 9 Jan 2025 08:21:52 +0000
Subject: [PATCH 2/3] fux bug

---
 source/module_hsolver/diago_iter_assist.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/source/module_hsolver/diago_iter_assist.cpp b/source/module_hsolver/diago_iter_assist.cpp
index fa48ad4a95..91565f9c6b 100644
--- a/source/module_hsolver/diago_iter_assist.cpp
+++ b/source/module_hsolver/diago_iter_assist.cpp
@@ -136,7 +136,7 @@ void DiagoIterAssist<T, Device>::diagH_subspace(const hamilt::Hamilt<T, Device>*
 
     if (!in_place)
     {
-        matrixSetToAnother<T, Device>()(ctx, n_band, temp, dmin, evc.get_pointer(), dmax);
+        matrixSetToAnother<T, Device>()(ctx, n_band, temp, dmax, evc.get_pointer(), dmax);
         delmem_complex_op()(ctx, temp);
     }
     delmem_complex_op()(ctx, hcc);

From 036af8a958d83bc036e2e5a493a6a54e0a7efbbf Mon Sep 17 00:00:00 2001
From: haozhihan <haozhi.han@stu.pku.edu.cn>
Date: Thu, 9 Jan 2025 09:04:12 +0000
Subject: [PATCH 3/3] update diagH_subspace code

---
 source/module_hsolver/diago_iter_assist.cpp | 7 +++++--
 1 file changed, 5 insertions(+), 2 deletions(-)

diff --git a/source/module_hsolver/diago_iter_assist.cpp b/source/module_hsolver/diago_iter_assist.cpp
index 91565f9c6b..c05ecdf8ec 100644
--- a/source/module_hsolver/diago_iter_assist.cpp
+++ b/source/module_hsolver/diago_iter_assist.cpp
@@ -117,6 +117,9 @@ 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',
@@ -131,12 +134,12 @@ void DiagoIterAssist<T, Device>::diagH_subspace(const hamilt::Hamilt<T, Device>*
                              nstart,
                              &zero,
                              temp,
-                             dmax);
+                             ld_temp);
     }
 
     if (!in_place)
     {
-        matrixSetToAnother<T, Device>()(ctx, n_band, temp, dmax, 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);