From eab9d733b42997380067e32d9a3d93cd568ebcb4 Mon Sep 17 00:00:00 2001
From: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Date: Tue, 24 Sep 2024 12:36:30 +0800
Subject: [PATCH 1/4] Perf&Refactor: optimize the performanace of
 psi_initializer with omp (#5146)

* Refactor: remove the read_external_orb function body

* remove the function body of AtomicRadials::read_abacus_orb

* benchmark needed now

* oh, my NQX and DQ are lost!

* update the cmakelist of ut

* delete useless and duplicaated functions related

* correct unittests

* add removal of temp file

* recover the original read_abacus_orb because pyabacus error

* why test 102_PW_BPCG_GPU failed???

* recover the function write_abacus_orb

* this is the reason why my tests failed

* recover the new_random impl. in psi_initializer

* recover the pw_seed in my PR :(

* update integrated test ref val
---
 source/Makefile.Objects                       |   1 +
 .../module_nao/atomic_radials.cpp             | 163 +++-----
 .../module_basis/module_nao/atomic_radials.h  |  22 --
 source/module_basis/module_nao/radial_set.cpp |  28 ++
 .../module_nao/test/CMakeLists.txt            |  10 +
 .../module_nao/test/atomic_radials_test.cpp   |  42 --
 .../hamilt_pwdft/operator_pw/projop_pw.cpp    |   4 +-
 source/module_io/CMakeLists.txt               |   1 +
 source/module_io/orb_io.cpp                   | 191 +++++++++
 source/module_io/orb_io.h                     |  37 ++
 source/module_io/test/CMakeLists.txt          |  18 +-
 source/module_io/test/orb_io_test.cpp         | 132 +++++++
 source/module_lr/utils/test/CMakeLists.txt    |   1 +
 source/module_psi/psi_initializer.cpp         |  73 ++--
 source/module_psi/psi_initializer_nao.cpp     | 368 +++++++-----------
 source/module_psi/psi_initializer_nao.h       |  26 +-
 source/module_psi/test/CMakeLists.txt         |   1 +
 .../relax_old/test/CMakeLists.txt             |  16 +-
 tests/integrate/102_PW_PINT_UKS/result.ref    |   4 +-
 tests/integrate/401_NP_KP_sp/result.ref       |   2 +-
 tests/integrate/401_NP_KP_spd/result.ref      |   2 +-
 21 files changed, 659 insertions(+), 483 deletions(-)
 create mode 100644 source/module_io/orb_io.cpp
 create mode 100644 source/module_io/orb_io.h
 create mode 100644 source/module_io/test/orb_io_test.cpp

diff --git a/source/Makefile.Objects b/source/Makefile.Objects
index e723eef0bc..55ec7e7dbf 100644
--- a/source/Makefile.Objects
+++ b/source/Makefile.Objects
@@ -523,6 +523,7 @@ OBJS_IO=input_conv.o\
     read_input_item_other.o\
     read_input_item_output.o\
     read_set_globalv.o\
+    orb_io.o\
 
 OBJS_IO_LCAO=cal_r_overlap_R.o\
       write_orb_info.o\
diff --git a/source/module_basis/module_nao/atomic_radials.cpp b/source/module_basis/module_nao/atomic_radials.cpp
index 2391d471db..7d095e70cd 100644
--- a/source/module_basis/module_nao/atomic_radials.cpp
+++ b/source/module_basis/module_nao/atomic_radials.cpp
@@ -3,11 +3,16 @@
 #include "module_base/math_integral.h"
 #include "module_base/parallel_common.h"
 #include "module_base/tool_quit.h"
+
+// FIXME: should update with pyabacus
+// #include "module_io/orb_io.h"
+
 #include "projgen.h"
 
 #include <fstream>
 #include <iostream>
 #include <string>
+#include <numeric>
 
 AtomicRadials& AtomicRadials::operator=(const AtomicRadials& rhs)
 {
@@ -207,7 +212,6 @@ void AtomicRadials::read_abacus_orb(std::ifstream& ifs, std::ofstream* ptr_log,
     {
         rgrid[ir] = ir * dr;
     }
-
     chi_ = new NumericalRadial[nchi_];
 
     // record whether an orbital has been read or not
@@ -269,116 +273,47 @@ void AtomicRadials::read_abacus_orb(std::ifstream& ifs, std::ofstream* ptr_log,
     delete[] rgrid;
 }
 
-void AtomicRadials::read_abacus_orb(std::ifstream& ifs,
-                                    std::string& elem,
-                                    double& ecut,
-                                    int& nr,
-                                    double& dr,
-                                    std::vector<int>& nzeta,
-                                    std::vector<std::vector<double>>& radials,
-                                    const int rank)
-{
-    nr = 0; // number of grid points
-    dr = 0; // grid spacing
-    int lmax, nchi = 0; // number of radial functions
-    std::vector<std::vector<int>> radial_map_; // build a map from [l][izeta] to 1-d array index
-    std::string tmp;
-    // first read the header
-    if (rank == 0)
-    {
-        if (!ifs.is_open())
-        {
-            ModuleBase::WARNING_QUIT("AtomicRadials::read_abacus_orb", "Couldn't open orbital file.");
-        }
-        while (ifs >> tmp)
-        {
-            if (tmp == "Element")
-            {
-                ifs >> elem;
-            }
-            else if (tmp == "Cutoff(Ry)")
-            {
-                ifs >> ecut;
-            }
-            else if (tmp == "Lmax")
-            {
-                ifs >> lmax;
-                nzeta.resize(lmax + 1);
-                for (int l = 0; l <= lmax; ++l)
-                {
-                    ifs >> tmp >> tmp >> tmp >> nzeta[l];
-                }
-            }
-            else if (tmp == "Mesh")
-            {
-                ifs >> nr;
-                continue;
-            }
-            else if (tmp == "dr")
-            {
-                ifs >> dr;
-                break;
-            }
-        }
-        radial_map_.resize(lmax + 1);
-        for (int l = 0; l <= lmax; ++l)
-        {
-            radial_map_[l].resize(nzeta[l]);
-        }
-        int ichi = 0;
-        for (int l = 0; l <= lmax; ++l)
-        {
-            for (int iz = 0; iz < nzeta[l]; ++iz)
-            {
-                radial_map_[l][iz] = ichi++; // return the value of ichi, then increment
-            }
-        }
-        nchi = ichi; // total number of radial functions
-        radials.resize(nchi);
-        std::for_each(radials.begin(), radials.end(), [nr](std::vector<double>& v) { v.resize(nr); });
-    }
-
-    // broadcast the header information
-#ifdef __MPI
-    Parallel_Common::bcast_string(elem);
-    Parallel_Common::bcast_double(ecut);
-    Parallel_Common::bcast_int(lmax);
-    Parallel_Common::bcast_int(nchi);
-    Parallel_Common::bcast_int(nr);
-    Parallel_Common::bcast_double(dr);
-#endif
-
-    // then adjust the size of the vectors
-    if (rank != 0)
-    {
-        nzeta.resize(lmax + 1);
-        radials.resize(nchi);
-        std::for_each(radials.begin(), radials.end(), [nr](std::vector<double>& v) { v.resize(nr); });
-    }
-    // broadcast the number of zeta functions for each angular momentum
-#ifdef __MPI
-    Parallel_Common::bcast_int(nzeta.data(), lmax + 1);
-#endif
-
-    // read the radial functions by rank0
-    int ichi = 0;
-    for (int i = 0; i != nchi; ++i)
-    {
-        if (rank == 0)
-        {
-            int l, izeta;
-            ifs >> tmp >> tmp >> tmp;
-            ifs >> tmp >> l >> izeta;
-            ichi = radial_map_[l][izeta];
-            for (int ir = 0; ir != nr; ++ir)
-            {
-                ifs >> radials[ichi][ir];
-            }
-        }
-    // broadcast the radial functions
-#ifdef __MPI
-        Parallel_Common::bcast_int(ichi); // let other ranks know where to store the radial function
-        Parallel_Common::bcast_double(radials[ichi].data(), nr);
-#endif
-    }
-}
\ No newline at end of file
+// FIXME: should update with pyabacus
+// void AtomicRadials::read_abacus_orb(std::ifstream& ifs, std::ofstream* ptr_log, const int rank)
+// {
+//     /*
+//      * Read the orbital file.
+//      *
+//      * For orbital file format, see
+//      * (new) abacus-develop/tools/SIAB/PyTorchGradient/source/IO/print_orbital.py
+//      * (old) abacus-develop/tools/SIAB/SimulatedAnnealing/source/src_spillage/Plot_Psi.cpp
+//      *                                                                                  */
+//     int ngrid = 0; // number of grid points
+//     double dr = 0; // grid spacing
+//     std::string tmp;
+
+//     int nr;
+//     std::vector<int> nzeta;
+//     std::vector<std::vector<double>> radials;
+
+//     ModuleIO::read_abacus_orb(ifs, symbol_, orb_ecut_, nr, dr, nzeta, radials, rank);
+
+//     lmax_ = nzeta.size() - 1;
+//     nzeta_ = new int[lmax_ + 1];
+//     std::copy(nzeta.begin(), nzeta.end(), nzeta_);
+
+//     nchi_ = std::accumulate(nzeta.begin(), nzeta.end(), 0);
+//     nzeta_max_ = *std::max_element(nzeta.begin(), nzeta.end());
+
+//     indexing();
+    
+//     std::vector<double> rgrid(nr);
+//     std::iota(rgrid.begin(), rgrid.end(), 0);
+//     std::for_each(rgrid.begin(), rgrid.end(), [dr](double& r) { r *= dr; });
+//     chi_ = new NumericalRadial[nchi_];
+//     int ichi = 0;
+//     for (int l = 0; l <= lmax_; ++l)
+//     {
+//         for (int izeta = 0; izeta < nzeta[l]; ++izeta)
+//         {
+//             chi_[index(l, izeta)].build(l, true, nr, rgrid.data(), radials[ichi].data(), 0, izeta, symbol_, itype_, false);
+//             chi_[index(l, izeta)].normalize();
+//             ++ichi;
+//         }
+//     }
+// }
diff --git a/source/module_basis/module_nao/atomic_radials.h b/source/module_basis/module_nao/atomic_radials.h
index 874f56897f..51b17e02cc 100644
--- a/source/module_basis/module_nao/atomic_radials.h
+++ b/source/module_basis/module_nao/atomic_radials.h
@@ -43,28 +43,6 @@ class AtomicRadials : public RadialSet
     //! Get the energy cutoff as given by the orbital file
     double orb_ecut() const { return orb_ecut_; }
 
-    /**
-     * @brief static version of read_abacus_orb. A delete-new operation may cause the memory leak, 
-     * it is better to use std::vector to replace the raw pointer.
-     * 
-     * @param ifs [in] ifstream from the orbital file, via `std::ifstream ifs(forb);`
-     * @param elem [out] element symbol
-     * @param ecut [out] planewave energy cutoff
-     * @param nr [out] number of radial grid points
-     * @param dr [out] radial grid spacing
-     * @param nzeta [out] number of zeta functions for each angular momentum
-     * @param radials [out] radial orbitals
-     * @param rank [in] MPI rank
-     */
-    static void read_abacus_orb(std::ifstream& ifs,
-                                std::string& elem,
-                                double& ecut,
-                                int& nr,
-                                double& dr,
-                                std::vector<int>& nzeta,
-                                std::vector<std::vector<double>>& radials,
-                                const int rank = 0);
-
   private:
     double orb_ecut_; //!< energy cutoff as given by the orbital file
 
diff --git a/source/module_basis/module_nao/radial_set.cpp b/source/module_basis/module_nao/radial_set.cpp
index 259f792891..3b00ba679a 100644
--- a/source/module_basis/module_nao/radial_set.cpp
+++ b/source/module_basis/module_nao/radial_set.cpp
@@ -7,6 +7,9 @@
 
 #include "module_base/spherical_bessel_transformer.h"
 
+// FIXME: should update with pyabacus
+// #include "module_io/orb_io.h"
+
 RadialSet::~RadialSet()
 {
     delete[] nzeta_;
@@ -252,3 +255,28 @@ void RadialSet::write_abacus_orb(const std::string& file_name, const int rank) c
     }
     file_to.close();
 }
+
+// FIXME: should update with pyabacus
+// void RadialSet::write_abacus_orb(const std::string& forb, const int rank) const
+// {
+//     std::ofstream ofs;
+//     ofs.open(forb, std::ios::out);
+
+//     const double dr = 0.01;
+//     const int nr = static_cast<int>(rcut_max_ / dr) + 1;
+//     std::vector<int> nzeta(lmax_ + 1);
+//     std::copy(nzeta_, nzeta_ + lmax_ + 1, nzeta.begin());
+//     std::vector<std::vector<double>> radials(nchi_, std::vector<double>(nr, 0.0));
+//     int ichi = 0;
+//     for (int l = 0; l <= lmax_; l++)
+//     {
+//         for (int izeta = 0; izeta < nzeta[l]; izeta++)
+//         {
+//             std::copy(chi_[index(l, izeta)].rvalue(), chi_[index(l, izeta)].rvalue() + nr, radials[ichi].begin());
+//             ichi++;
+//         }
+//     }
+
+//     ModuleIO::write_abacus_orb(ofs, symbol_, 100, nr, dr, nzeta, radials, rank);
+//     ofs.close();
+// }
diff --git a/source/module_basis/module_nao/test/CMakeLists.txt b/source/module_basis/module_nao/test/CMakeLists.txt
index ac58199df4..0759f33435 100644
--- a/source/module_basis/module_nao/test/CMakeLists.txt
+++ b/source/module_basis/module_nao/test/CMakeLists.txt
@@ -17,6 +17,7 @@ AddTest(
     ../projgen.cpp
     ../../module_ao/ORB_atomic_lm.cpp
     ../../module_ao/ORB_atomic.cpp
+    ../../../module_io/orb_io.cpp
   LIBS parameter ${math_libs} device base 
 )
 
@@ -29,6 +30,7 @@ AddTest(
     ../numerical_radial.cpp
     ../../module_ao/ORB_atomic_lm.cpp
     ../../module_ao/ORB_atomic.cpp
+    ../../../module_io/orb_io.cpp
   LIBS parameter ${math_libs} device base 
 )
 
@@ -41,6 +43,7 @@ AddTest(
     ../numerical_radial.cpp
     ../../module_ao/ORB_atomic_lm.cpp
     ../../module_ao/ORB_atomic.cpp
+    ../../../module_io/orb_io.cpp
   LIBS parameter ${math_libs} device base 
 )
 
@@ -53,6 +56,7 @@ AddTest(
     ../numerical_radial.cpp
     ../../module_ao/ORB_atomic_lm.cpp
     ../../module_ao/ORB_atomic.cpp
+    ../../../module_io/orb_io.cpp
   LIBS parameter ${math_libs} device base 
 )
 
@@ -65,6 +69,7 @@ AddTest(
     ../numerical_radial.cpp
     ../../module_ao/ORB_atomic_lm.cpp
     ../../module_ao/ORB_atomic.cpp
+    ../../../module_io/orb_io.cpp
  LIBS parameter ${math_libs} device base 
 )
 
@@ -83,6 +88,7 @@ AddTest(
     ../sphbes_radials.cpp
     ../../module_ao/ORB_atomic_lm.cpp
     ../../module_ao/ORB_atomic.cpp
+    ../../../module_io/orb_io.cpp
   LIBS parameter ${math_libs} device base 
 )
 
@@ -103,6 +109,7 @@ AddTest(
     ../two_center_bundle.cpp
     ../two_center_integrator.cpp
     ../real_gaunt_table.cpp
+    ../../../module_io/orb_io.cpp
   LIBS parameter ${math_libs} device base container orb 
 )
 
@@ -132,6 +139,7 @@ AddTest(
     ../radial_set.cpp
     ../numerical_radial.cpp
     ../two_center_bundle.cpp
+    ../../../module_io/orb_io.cpp
   LIBS parameter ${math_libs} device base container orb 
 )
 
@@ -152,6 +160,7 @@ AddTest(
     ../radial_set.cpp
     ../projgen.cpp
     ../numerical_radial.cpp
+    ../../../module_io/orb_io.cpp
   LIBS parameter ${math_libs} device base container orb 
 )
 
@@ -172,6 +181,7 @@ AddTest(
     ../radial_set.cpp
     ../projgen.cpp
     ../numerical_radial.cpp
+    ../../../module_io/orb_io.cpp
   LIBS parameter ${math_libs} device base container orb 
 )
 
diff --git a/source/module_basis/module_nao/test/atomic_radials_test.cpp b/source/module_basis/module_nao/test/atomic_radials_test.cpp
index 5b201a5f7f..f1a64c2e07 100644
--- a/source/module_basis/module_nao/test/atomic_radials_test.cpp
+++ b/source/module_basis/module_nao/test/atomic_radials_test.cpp
@@ -36,10 +36,6 @@ using ModuleBase::SphericalBesselTransformer;
  *
  *  - to_numerical_orbital
  *      - Overwrites the content of a Numerical_Orbital object with the current object.
- * 
- *  - read_abacus_orb
- *     - The static version, reads the radial functions from an abacus file.
- * 
  *                                                                      */
 class AtomicRadialsTest : public ::testing::Test
 {
@@ -268,44 +264,6 @@ TEST_F(AtomicRadialsTest, ToNumericalOrbital)
     }
 }
 
-TEST_F(AtomicRadialsTest, ReadAbacusOrb)
-{
-    std::ifstream ifs(file);
-    std::string elem;
-    double ecut, dr;
-    int nr;
-    std::vector<int> nzeta;
-    std::vector<std::vector<double>> radials;
-    AtomicRadials::read_abacus_orb(ifs, elem, ecut, nr, dr, nzeta, radials);
-    EXPECT_EQ(elem, "Ti");
-    EXPECT_DOUBLE_EQ(ecut, 100.0);
-    EXPECT_EQ(nr, 1001);
-    EXPECT_DOUBLE_EQ(dr, 0.01);
-    EXPECT_EQ(nzeta.size(), 4); // l from 0 to 3
-    EXPECT_EQ(nzeta[0], 4);
-    EXPECT_EQ(nzeta[1], 2);
-    EXPECT_EQ(nzeta[2], 2);
-    EXPECT_EQ(nzeta[3], 1);
-    EXPECT_EQ(radials.size(), 9); // 4 + 2 + 2 + 1
-    for(auto& radial: radials)
-    {
-        EXPECT_EQ(radial.size(), 1001);
-    }
-    EXPECT_EQ(radials[0][0], -1.581711853170e-01);
-    EXPECT_EQ(radials[0][4], -1.583907030513e-01);
-    EXPECT_EQ(radials[0][996], -4.183526380009e-05);
-    EXPECT_EQ(radials[0][1000], 0);
-    EXPECT_EQ(radials[3][0], -1.166292682541e+00);
-    EXPECT_EQ(radials[3][4], -1.164223359672e+00);
-    EXPECT_EQ(radials[3][996], -3.183325576529e-04);
-    EXPECT_EQ(radials[3][1000], 0);
-    EXPECT_EQ(radials[8][0], 0);
-    EXPECT_EQ(radials[8][4], 3.744878535962e-05);
-    EXPECT_EQ(radials[8][996], 7.495357740660e-05);
-    EXPECT_EQ(radials[8][1000], 0);
-    ifs.close();
-}
-
 int main(int argc, char** argv)
 {
 
diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/projop_pw.cpp b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/projop_pw.cpp
index 2543f78662..b419d9ce88 100644
--- a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/projop_pw.cpp
+++ b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/projop_pw.cpp
@@ -19,7 +19,7 @@
 #ifdef __MPI
 #include "module_base/parallel_reduce.h"
 #endif
-
+#include "module_io/orb_io.h"
 /**
  * ===============================================================================================
  * 
@@ -137,7 +137,7 @@ void init_proj(const std::string& orbital_dir,
         double dr_ = -1.0;
         std::vector<int> nzeta; // number of radials for each l
         std::vector<std::vector<double>> radials; // radials arranged in serial
-        AtomicRadials::read_abacus_orb(ifs, elem, ecut, nr_, dr_, nzeta, radials);
+        ModuleIO::read_abacus_orb(ifs, elem, ecut, nr_, dr_, nzeta, radials);
 #ifdef __DEBUG
         assert(elem != "");
         assert(ecut != -1.0);
diff --git a/source/module_io/CMakeLists.txt b/source/module_io/CMakeLists.txt
index 781057cb27..3ef65941eb 100644
--- a/source/module_io/CMakeLists.txt
+++ b/source/module_io/CMakeLists.txt
@@ -29,6 +29,7 @@ list(APPEND objects
     output_log.cpp
     para_json.cpp
     parse_args.cpp
+    orb_io.cpp
 )
 
 list(APPEND objects_advanced
diff --git a/source/module_io/orb_io.cpp b/source/module_io/orb_io.cpp
new file mode 100644
index 0000000000..45a93c65b2
--- /dev/null
+++ b/source/module_io/orb_io.cpp
@@ -0,0 +1,191 @@
+#include "module_io/orb_io.h"
+#include "module_base/tool_quit.h"
+#ifdef __MPI
+#include "module_base/parallel_common.h"
+#endif
+
+void ModuleIO::read_abacus_orb(std::ifstream& ifs,
+                               std::string& elem,
+                               double& ecut,
+                               int& nr,
+                               double& dr,
+                               std::vector<int>& nzeta,
+                               std::vector<std::vector<double>>& radials,
+                               const int rank)
+{
+    nr = 0; // number of grid points
+    dr = 0; // grid spacing
+    int lmax = 0, nchi = 0; // number of radial functions
+    std::vector<std::vector<int>> radial_map_; // build a map from [l][izeta] to 1-d array index
+    std::string tmp;
+    // first read the header
+    if (rank == 0)
+    {
+        if (!ifs.is_open())
+        {
+            ModuleBase::WARNING_QUIT("AtomicRadials::read_abacus_orb", "Couldn't open orbital file.");
+        }
+        while (ifs >> tmp)
+        {
+            if (tmp == "Element")
+            {
+                ifs >> elem;
+            }
+            else if (tmp == "Cutoff(Ry)")
+            {
+                ifs >> ecut;
+            }
+            else if (tmp == "Lmax")
+            {
+                ifs >> lmax;
+                nzeta.resize(lmax + 1);
+                for (int l = 0; l <= lmax; ++l)
+                {
+                    ifs >> tmp >> tmp >> tmp >> nzeta[l];
+                }
+            }
+            else if (tmp == "Mesh")
+            {
+                ifs >> nr;
+                continue;
+            }
+            else if (tmp == "dr")
+            {
+                ifs >> dr;
+                break;
+            }
+        }
+        radial_map_.resize(lmax + 1);
+        for (int l = 0; l <= lmax; ++l)
+        {
+            radial_map_[l].resize(nzeta[l]);
+        }
+        int ichi = 0;
+        for (int l = 0; l <= lmax; ++l)
+        {
+            for (int iz = 0; iz < nzeta[l]; ++iz)
+            {
+                radial_map_[l][iz] = ichi++; // return the value of ichi, then increment
+            }
+        }
+        nchi = ichi; // total number of radial functions
+        radials.resize(nchi);
+        std::for_each(radials.begin(), radials.end(), [nr](std::vector<double>& v) { v.resize(nr); });
+    }
+
+    // broadcast the header information
+#ifdef __MPI
+    Parallel_Common::bcast_string(elem);
+    Parallel_Common::bcast_double(ecut);
+    Parallel_Common::bcast_int(lmax);
+    Parallel_Common::bcast_int(nchi);
+    Parallel_Common::bcast_int(nr);
+    Parallel_Common::bcast_double(dr);
+#endif
+
+    // then adjust the size of the vectors
+    if (rank != 0)
+    {
+        nzeta.resize(lmax + 1);
+        radials.resize(nchi);
+        std::for_each(radials.begin(), radials.end(), [nr](std::vector<double>& v) { v.resize(nr); });
+    }
+    // broadcast the number of zeta functions for each angular momentum
+#ifdef __MPI
+    Parallel_Common::bcast_int(nzeta.data(), lmax + 1);
+#endif
+
+    // read the radial functions by rank0
+    int ichi = 0;
+    for (int i = 0; i != nchi; ++i)
+    {
+        if (rank == 0)
+        {
+            int l, izeta;
+            ifs >> tmp >> tmp >> tmp;
+            ifs >> tmp >> l >> izeta;
+            ichi = radial_map_[l][izeta];
+            for (int ir = 0; ir != nr; ++ir)
+            {
+                ifs >> radials[ichi][ir];
+            }
+        }
+    // broadcast the radial functions
+#ifdef __MPI
+        Parallel_Common::bcast_int(ichi); // let other ranks know where to store the radial function
+        Parallel_Common::bcast_double(radials[ichi].data(), nr);
+#endif
+    }
+}
+
+void ModuleIO::write_abacus_orb(std::ofstream& ofs,
+                                const std::string& elem,
+                                const double& ecut,
+                                const int nr,
+                                const double dr,
+                                const std::vector<int>& nzeta,
+                                const std::vector<std::vector<double>>& radials,
+                                const int rank)
+{
+    const std::vector<std::string> spec = {"S", "P", "D", "F", "G", "H", "I", "J", "K"};
+    if (!ofs.good())
+    {
+        ModuleBase::WARNING_QUIT("AtomicRadials::write_abacus_orb", "Couldn't open orbital file.");
+    }
+    if (rank == 0)
+    {
+        const int lmax = nzeta.size() - 1;
+
+        for (int i = 0; i < 75; ++i)
+        {
+            ofs << "-";
+        }
+        ofs << std::endl;
+        // left aligned
+        ofs << std::left << std::setw(28) << "Element" << elem << std::endl;
+        ofs << std::left << std::setw(28) << "Energy Cutoff(Ry)" << ecut << std::endl;
+        // rcut .1f, not scientific
+        ofs << std::left << std::setw(28) << "Radius Cutoff(a.u.)" 
+            << std::fixed << std::setprecision(1) << dr * (nr - 1) << std::endl;
+        ofs << std::left << std::setw(28) << "Lmax" << lmax << std::endl;
+        for (int l = 0; l != nzeta.size(); ++l)
+        {
+            std::string title = "Number of " + spec[l] + "orbital-->";
+            ofs << std::left << std::setw(28) << title << nzeta[l] << std::endl;
+        }
+        for (int i = 0; i < 75; ++i)
+        {
+            ofs << "-";
+        }
+        ofs << std::endl;
+        ofs << "SUMMARY  END\n\n";
+        ofs << std::left << std::setw(28) << "Mesh" << nr << std::endl;
+        ofs << std::left << std::setw(28) << "dr" << std::fixed << std::setprecision(2) << dr << std::endl;
+
+        int ichi = 0;
+        for (int l = 0; l <= lmax; l++)
+        {
+            for (int izeta = 0; izeta < nzeta[l]; izeta++)
+            {
+                ofs << std::right << std::setw(20) << "Type"
+                    << std::right << std::setw(20) << "L"
+                    << std::right << std::setw(20) << "N" << std::endl;
+                ofs << std::right << std::setw(20) << 0
+                    << std::right << std::setw(20) << l
+                    << std::right << std::setw(20) << izeta;
+                for (int i = 0; i < nr; i++)
+                {
+                    if (i % 4 == 0)
+                    {
+                        ofs << std::endl;
+                    }
+                    ofs << std::left << std::setw(22) << std::setprecision(14) 
+                        << std::scientific << radials[ichi][i];
+                }
+                ofs << std::endl;
+                ichi++;
+            }
+        }
+    }
+    // ofs.close(); // like read_abacus_orb, who opens it, who closes it
+}
diff --git a/source/module_io/orb_io.h b/source/module_io/orb_io.h
new file mode 100644
index 0000000000..bdd0043fc2
--- /dev/null
+++ b/source/module_io/orb_io.h
@@ -0,0 +1,37 @@
+#include <vector>
+#include <fstream>
+#include <string>
+
+namespace ModuleIO
+{
+    /**
+     * @brief static version of read_abacus_orb. A delete-new operation may cause the memory leak, 
+     * it is better to use std::vector to replace the raw pointer.
+     * 
+     * @param ifs [in] ifstream from the orbital file, via `std::ifstream ifs(forb);`
+     * @param elem [out] element symbol
+     * @param ecut [out] planewave energy cutoff
+     * @param nr [out] number of radial grid points
+     * @param dr [out] radial grid spacing
+     * @param nzeta [out] number of zeta functions for each angular momentum
+     * @param radials [out] radial orbitals
+     * @param rank [in] MPI rank
+     */
+    void read_abacus_orb(std::ifstream& ifs,
+                         std::string& elem,
+                         double& ecut,
+                         int& nr,
+                         double& dr,
+                         std::vector<int>& nzeta,
+                         std::vector<std::vector<double>>& radials,
+                         const int rank = 0);
+    
+    void write_abacus_orb(std::ofstream& ofs,
+                          const std::string& elem,
+                          const double& ecut,
+                          const int nr,
+                          const double dr,
+                          const std::vector<int>& nzeta,
+                          const std::vector<std::vector<double>>& radials,
+                          const int rank = 0);
+}
\ No newline at end of file
diff --git a/source/module_io/test/CMakeLists.txt b/source/module_io/test/CMakeLists.txt
index ad18e6fb13..543c4f363c 100644
--- a/source/module_io/test/CMakeLists.txt
+++ b/source/module_io/test/CMakeLists.txt
@@ -155,6 +155,7 @@ AddTest(
   ../../module_cell/parallel_kpoints.cpp
   ../../module_cell/test/support/mock_unitcell.cpp
   ../../module_hamilt_lcao/hamilt_lcaodft/center2_orb.cpp
+  ../orb_io.cpp
 )
 endif()
 
@@ -185,7 +186,10 @@ add_test(NAME read_wfc_to_rho_parallel
 AddTest(
   TARGET numerical_basis_test
   LIBS parameter  base ${math_libs} device numerical_atomic_orbitals container orb 
-  SOURCES numerical_basis_test.cpp ../numerical_basis_jyjy.cpp ../../module_hamilt_lcao/hamilt_lcaodft/center2_orb.cpp
+  SOURCES numerical_basis_test.cpp 
+          ../numerical_basis_jyjy.cpp 
+          ../../module_hamilt_lcao/hamilt_lcaodft/center2_orb.cpp
+          ../orb_io.cpp
 )
 
 
@@ -196,6 +200,7 @@ AddTest(
   ../../module_cell/cell_index.cpp
   ../../module_basis/module_ao/parallel_2d.cpp
   ../../module_basis/module_ao/parallel_orbitals.cpp
+  ../orb_io.cpp
 )
 
 if(ENABLE_LCAO)
@@ -221,4 +226,15 @@ AddTest(
 add_test(NAME cif_io_test_parallel
       COMMAND mpirun -np 4 ./cif_io_test
       WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
+)
+
+AddTest(
+  TARGET orb_io_test
+  LIBS parameter base ${math_libs} device
+  SOURCES orb_io_test.cpp ../orb_io.cpp
+)
+
+add_test(NAME orb_io_test_parallel
+      COMMAND mpirun -np 4 ./orb_io_test
+      WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
 )
\ No newline at end of file
diff --git a/source/module_io/test/orb_io_test.cpp b/source/module_io/test/orb_io_test.cpp
new file mode 100644
index 0000000000..71780f47a9
--- /dev/null
+++ b/source/module_io/test/orb_io_test.cpp
@@ -0,0 +1,132 @@
+#include <gtest/gtest.h>
+#include "module_io/orb_io.h"
+
+#ifdef __MPI
+#include <mpi.h>
+#endif
+
+#include "module_base/constants.h"
+#include "module_base/global_variable.h"
+
+class OrbIOTest : public testing::Test
+{
+  protected:
+    void SetUp();
+    void TearDown(){};
+
+    const std::string file = "../../../../tests/PP_ORB/Ti_gga_10au_100Ry_4s2p2d1f.orb";
+    const double tol = 1e-12;
+};
+
+void OrbIOTest::SetUp()
+{
+#ifdef __MPI
+    MPI_Comm_rank(MPI_COMM_WORLD, &GlobalV::MY_RANK);
+#endif
+}
+
+TEST_F(OrbIOTest, ReadAbacusOrb)
+{
+    std::ifstream ifs(file);
+    std::string elem;
+    double ecut, dr;
+    int nr;
+    std::vector<int> nzeta;
+    std::vector<std::vector<double>> radials;
+    ModuleIO::read_abacus_orb(ifs, elem, ecut, nr, dr, nzeta, radials, GlobalV::MY_RANK);
+    EXPECT_EQ(elem, "Ti");
+    EXPECT_DOUBLE_EQ(ecut, 100.0);
+    EXPECT_EQ(nr, 1001);
+    EXPECT_DOUBLE_EQ(dr, 0.01);
+    EXPECT_EQ(nzeta.size(), 4); // l from 0 to 3
+    EXPECT_EQ(nzeta[0], 4);
+    EXPECT_EQ(nzeta[1], 2);
+    EXPECT_EQ(nzeta[2], 2);
+    EXPECT_EQ(nzeta[3], 1);
+    EXPECT_EQ(radials.size(), 9); // 4 + 2 + 2 + 1
+    for(auto& radial: radials)
+    {
+        EXPECT_EQ(radial.size(), 1001);
+    }
+    EXPECT_EQ(radials[0][0], -1.581711853170e-01);
+    EXPECT_EQ(radials[0][4], -1.583907030513e-01);
+    EXPECT_EQ(radials[0][996], -4.183526380009e-05);
+    EXPECT_EQ(radials[0][1000], 0);
+    EXPECT_EQ(radials[3][0], -1.166292682541e+00);
+    EXPECT_EQ(radials[3][4], -1.164223359672e+00);
+    EXPECT_EQ(radials[3][996], -3.183325576529e-04);
+    EXPECT_EQ(radials[3][1000], 0);
+    EXPECT_EQ(radials[8][0], 0);
+    EXPECT_EQ(radials[8][4], 3.744878535962e-05);
+    EXPECT_EQ(radials[8][996], 7.495357740660e-05);
+    EXPECT_EQ(radials[8][1000], 0);
+    ifs.close();
+}
+
+TEST_F(OrbIOTest, WriteAbacusOrb)
+{
+    std::ifstream ifs(file);
+    std::string elem;
+    double ecut, dr;
+    int nr;
+    std::vector<int> nzeta;
+    std::vector<std::vector<double>> radials;
+    ModuleIO::read_abacus_orb(ifs, elem, ecut, nr, dr, nzeta, radials, GlobalV::MY_RANK);
+#ifdef __MPI
+    MPI_Barrier(MPI_COMM_WORLD);
+#endif
+    const std::string ftmp = "tmp.orb";
+    std::ofstream ofs(ftmp, std::ios::out);
+    ModuleIO::write_abacus_orb(ofs, elem, ecut, nr, dr, nzeta, radials, GlobalV::MY_RANK);
+    ofs.close();
+#ifdef __MPI
+    MPI_Barrier(MPI_COMM_WORLD);
+#endif
+    std::ifstream ifs1(ftmp);
+    std::string elem1;
+    double ecut1, dr1;
+    int nr1;
+    std::vector<int> nzeta1;
+    std::vector<std::vector<double>> radials1;
+    ModuleIO::read_abacus_orb(ifs1, elem1, ecut1, nr1, dr1, nzeta1, radials1, GlobalV::MY_RANK);
+    EXPECT_EQ(elem, elem1);
+    EXPECT_DOUBLE_EQ(ecut, ecut1);
+    EXPECT_EQ(nr, nr1);
+    EXPECT_DOUBLE_EQ(dr, dr1);
+    EXPECT_EQ(nzeta.size(), nzeta1.size());
+    for (int i = 0; i < nzeta.size(); ++i)
+    {
+        EXPECT_EQ(nzeta[i], nzeta1[i]);
+    }
+    EXPECT_EQ(radials.size(), radials1.size());
+    for (int i = 0; i < radials.size(); ++i)
+    {
+        EXPECT_EQ(radials[i].size(), radials1[i].size());
+        for (int j = 0; j < radials[i].size(); ++j)
+        {
+            EXPECT_NEAR(radials[i][j], radials1[i][j], tol);
+        }
+    }
+    ifs1.close();
+#ifdef __MPI
+    MPI_Barrier(MPI_COMM_WORLD);
+#endif
+    remove(ftmp.c_str());
+}
+
+int main(int argc, char** argv)
+{
+
+#ifdef __MPI
+    MPI_Init(&argc, &argv);
+#endif
+
+    testing::InitGoogleTest(&argc, argv);
+    int result = RUN_ALL_TESTS();
+
+#ifdef __MPI
+    MPI_Finalize();
+#endif
+
+    return result;
+}
diff --git a/source/module_lr/utils/test/CMakeLists.txt b/source/module_lr/utils/test/CMakeLists.txt
index 6e49480405..53d1db607e 100644
--- a/source/module_lr/utils/test/CMakeLists.txt
+++ b/source/module_lr/utils/test/CMakeLists.txt
@@ -4,6 +4,7 @@ AddTest(
   LIBS parameter base ${math_libs} device container
   SOURCES lr_util_physics_test.cpp  ../lr_util.cpp
   ../../../module_basis/module_ao/parallel_2d.cpp
+  ../../../module_io/orb_io.cpp
 )
 
 AddTest(
diff --git a/source/module_psi/psi_initializer.cpp b/source/module_psi/psi_initializer.cpp
index d4ee02d09b..6e6879e92e 100644
--- a/source/module_psi/psi_initializer.cpp
+++ b/source/module_psi/psi_initializer.cpp
@@ -21,7 +21,6 @@ psi::Psi<std::complex<double>>* psi_initializer<T, Device>::allocate(const bool
         The way of calculating this->p_ucell_->natomwfc is, for each atom, read pswfc and for s, it is 1, for p, it is 3
         , then multiplied by the number of atoms, and then add them together.
     */
-	int prefactor = 1;
     int nbands_actual = 0;
     if(this->method_ == "random") 
     {
@@ -32,16 +31,8 @@ psi::Psi<std::complex<double>>* psi_initializer<T, Device>::allocate(const bool
     {
         if(this->method_.substr(0, 6) == "atomic")
         {
-            if(this->p_ucell_->natomwfc >= GlobalV::NBANDS)
-            {
-                nbands_actual = this->p_ucell_->natomwfc;
-                this->nbands_complem_ = 0;
-            }
-            else
-            {
-                nbands_actual = GlobalV::NBANDS;
-                this->nbands_complem_ = GlobalV::NBANDS - this->p_ucell_->natomwfc;
-            }
+            nbands_actual = std::max(this->p_ucell_->natomwfc, GlobalV::NBANDS);
+            this->nbands_complem_ = nbands_actual - this->p_ucell_->natomwfc;
         }
         else if(this->method_.substr(0, 3) == "nao")
         {
@@ -51,45 +42,29 @@ psi::Psi<std::complex<double>>* psi_initializer<T, Device>::allocate(const bool
             int nbands_local = 0;
             for(int it = 0; it < this->p_ucell_->ntype; it++)
             {
-                for(int ia = 0; ia < this->p_ucell_->atoms[it].na; ia++)
+                for(int l = 0; l < this->p_ucell_->atoms[it].nwl + 1; l++)
                 {
-            /* FOR EVERY ATOM */
-                    for(int l = 0; l < this->p_ucell_->atoms[it].nwl + 1; l++)
-                    {
-            /* EVERY ZETA FOR (2l+1) ORBS */
-                        /*
-                            non-rotate basis, nbands_local*=2 for PARAM.globalv.npol = 2 is enough
-                        */
-                        //nbands_local += this->p_ucell_->atoms[it].l_nchi[l]*(2*l+1) * PARAM.globalv.npol;
-                        /*
-                            rotate basis, nbands_local*=4 for p, d, f,... orbitals, and nbands_local*=2 for s orbitals
-                            risky when NSPIN = 4, problematic psi value, needed to be checked
-                        */
-                        if(l == 0) 
-						{
-							nbands_local += this->p_ucell_->atoms[it].l_nchi[l] * PARAM.globalv.npol;
-						}
-						else 
-						{
-							nbands_local += this->p_ucell_->atoms[it].l_nchi[l]*(2*l+1) * PARAM.globalv.npol;
-						}
-                    }
+                    /* EVERY ZETA FOR (2l+1) ORBS */
+                    const int nchi = this->p_ucell_->atoms[it].l_nchi[l];
+                    const int degen_l = (l == 0)? 1 : 2*l+1;
+                    nbands_local += nchi * degen_l * PARAM.globalv.npol * this->p_ucell_->atoms[it].na;
+                    /*
+                        non-rotate basis, nbands_local*=2 for PARAM.globalv.npol = 2 is enough
+                    */
+                    //nbands_local += this->p_ucell_->atoms[it].l_nchi[l]*(2*l+1) * PARAM.globalv.npol;
+                    /*
+                        rotate basis, nbands_local*=4 for p, d, f,... orbitals, and nbands_local*=2 for s orbitals
+                        risky when NSPIN = 4, problematic psi value, needed to be checked
+                    */
                 }
             }
-            if(nbands_local >= GlobalV::NBANDS)
-            {
-                nbands_actual = nbands_local;
-                this->nbands_complem_ = 0;
-            }
-            else
-            {
-                nbands_actual = GlobalV::NBANDS;
-                this->nbands_complem_ = GlobalV::NBANDS - nbands_local;
-            }
+            nbands_actual = std::max(nbands_local, GlobalV::NBANDS);
+            this->nbands_complem_ = nbands_actual - nbands_local;
         }
     }
+    assert(this->nbands_complem_ >= 0);
 
-	  const int nks_psi = (PARAM.inp.calculation == "nscf" && this->mem_saver_ == 1)? 1 : this->pw_wfc_->nks;
+	const int nks_psi = (PARAM.inp.calculation == "nscf" && this->mem_saver_ == 1)? 1 : this->pw_wfc_->nks;
     const int nbasis_actual = this->pw_wfc_->npwk_max * PARAM.globalv.npol;
     psi::Psi<std::complex<double>>* psi_out = nullptr;
     if(!only_psig)
@@ -164,6 +139,7 @@ void psi_initializer<T, Device>::random_t(T* psi, const int iw_start, const int
         std::vector<Real> stickarg(nz);
         std::vector<Real> tmprr(nstnz);
         std::vector<Real> tmparg(nstnz);
+
         for (int iw = iw_start; iw < iw_end; iw++)
         {   
             // get the starting memory address of iw band
@@ -177,6 +153,7 @@ void psi_initializer<T, Device>::random_t(T* psi, const int iw_start, const int
                     // if the stick is not on present processor, then skip
                     if(this->pw_wfc_->fftixy2ip[ir] < 0) { continue; }
                     // otherwise
+                    // the following code is very time-consuming, but it can be skipped with pw_seed = 0
                     if(GlobalV::RANK_IN_POOL == 0)
                     {
                         // generate random number for (x,y) and all z, the stick will must
@@ -195,7 +172,8 @@ void psi_initializer<T, Device>::random_t(T* psi, const int iw_start, const int
 #endif
                 }
                 // then for each g-component, initialize the wavefunction value
-                for (int ig = 0;ig < ng;ig++)
+                #pragma omp parallel for schedule(static, 4096/sizeof(T))
+                for (int ig = 0; ig < ng; ig++)
                 {
                     // get the correct value of "rr" and "arg" by indexing map "getigl2isz"
                     const double rr = tmprr[this->pw_wfc_->getigl2isz(ik, ig)];
@@ -214,6 +192,8 @@ void psi_initializer<T, Device>::random_t(T* psi, const int iw_start, const int
         for (int iw = iw_start ;iw < iw_end; iw++)
         {
             T* psi_slice = &(psi[iw * this->pw_wfc_->npwk_max * PARAM.globalv.npol]); // get the memory to write directly. For nspin 4, nbasis*2
+
+            #pragma omp parallel for schedule(static, 4096/sizeof(T))
             for (int ig = 0; ig < ng; ig++)
             {
                 const double rr = std::rand()/double(RAND_MAX); //qianrui add RAND_MAX
@@ -221,8 +201,9 @@ void psi_initializer<T, Device>::random_t(T* psi, const int iw_start, const int
                 const double gk2 = this->pw_wfc_->getgk2(ik, ig);
                 psi_slice[ig] = this->template cast_to_T<T>(std::complex<double>(rr*cos(arg)/(gk2 + 1.0), rr*sin(arg)/(gk2 + 1.0)));
             }
-            if(PARAM.globalv.npol==2) // additionally for nspin 4...
+            if(PARAM.globalv.npol == 2) // additionally for nspin 4...
             {
+                #pragma omp parallel for schedule(static, 4096/sizeof(T))
                 for (int ig = this->pw_wfc_->npwk_max; ig < this->pw_wfc_->npwk_max + ng; ig++)
                 {
                     const double rr = std::rand()/double(RAND_MAX);
diff --git a/source/module_psi/psi_initializer_nao.cpp b/source/module_psi/psi_initializer_nao.cpp
index a88b0ed9f8..c2b0f83c04 100644
--- a/source/module_psi/psi_initializer_nao.cpp
+++ b/source/module_psi/psi_initializer_nao.cpp
@@ -17,6 +17,12 @@
 #include "module_base/parallel_reduce.h"
 #endif
 #include "module_parameter/parameter.h"
+#include "module_io/orb_io.h"
+// GlobalV::NQX and GlobalV::DQ are here
+#include "module_parameter/parameter.h"
+
+#include <numeric>
+#include <algorithm>
 
 /*
 I don't know why some variables are distributed while others not... for example the orbital_files...
@@ -40,214 +46,79 @@ template <typename T, typename Device>
 void psi_initializer_nao<T, Device>::read_external_orbs(std::string* orbital_files, const int& rank)
 {
     ModuleBase::timer::tick("psi_initializer_nao", "read_external_orbs");
-    if (rank == 0)
-    {
-        for (int itype = 0; itype < this->p_ucell_->ntype; itype++)
-        {
-            this->orbital_files_.push_back(orbital_files[itype]);
-        }
-        for (int it = 0; it < this->p_ucell_->ntype; it++)
-        {
-            // number of chi per atomtype
-            int nchi = 0;
-            for (int l = 0; l <= this->p_ucell_->atoms[it].nwl; l++)
-            {
-                nchi += this->p_ucell_->atoms[it].l_nchi[l];
-            }
-
-            std::vector<int> n_rgrid_it;
-            std::vector<std::vector<double>> rgrid_it;
-            std::vector<std::vector<double>> rvalue_it;
-
-            std::ifstream ifs_it;
-            ifs_it.open(PARAM.inp.orbital_dir + this->orbital_files_[it]);
-
-            if (!ifs_it)
-            {
-                GlobalV::ofs_warning << "psi_initializer_nao<T, Device>::read_orbital_files: cannot open orbital file: "
-                                     << this->orbital_files_[it] << std::endl;
-                ModuleBase::WARNING_QUIT("psi_initializer_nao<T, Device>::read_orbital_files",
-                                         "cannot open orbital file.");
-            }
-            else
-            {
-                GlobalV::ofs_running << "psi_initializer_nao<T, Device>::read_orbital_files: reading orbital file: "
-                                     << this->orbital_files_[it] << std::endl;
-            }
-            ifs_it.close();
 
-            int ichi_overall = 0;
-            // check nwl and nchi for each rank
+    this->orbital_files_.resize(this->p_ucell_->ntype);
+    this->nr_.resize(this->p_ucell_->ntype);
+    this->rgrid_.resize(this->p_ucell_->ntype);
+    this->chi_.resize(this->p_ucell_->ntype);
 
-            for (int l = 0; l <= this->p_ucell_->atoms[it].nwl; l++)
-            {
-                for (int ichi = 0; ichi < this->p_ucell_->atoms[it].l_nchi[l]; ichi++)
-                {
-                    int n_rgrid_ichi;
-                    std::vector<double> rgrid_ichi;
-                    std::vector<double> rvalue_ichi;
-
-                    GlobalV::ofs_running << "-------------------------------------- " << std::endl;
-                    GlobalV::ofs_running << " reading orbital of element " << this->p_ucell_->atoms[it].label
-                                         << std::endl
-                                         << " angular momentum l = " << l << std::endl
-                                         << " index of chi = " << ichi << std::endl;
-
-                    ifs_it.open(PARAM.inp.orbital_dir + this->orbital_files_[it]);
-                    double dr = 0.0;
-                    char word[80];
-
-                    while (ifs_it.good())
-                    {
-                        ifs_it >> word;
-                        if (std::strcmp(word, "END") == 0)
-                        {
-                            break;
-                        }
-                    }
-                    ModuleBase::CHECK_NAME(ifs_it, "Mesh");
-                    ifs_it >> n_rgrid_ichi;
-
-                    if (n_rgrid_ichi % 2 == 0)
-                    {
-                        ++n_rgrid_ichi;
-                    }
-                    GlobalV::ofs_running << " number of radial grid = " << n_rgrid_ichi << std::endl;
-
-                    ModuleBase::CHECK_NAME(ifs_it, "dr");
-                    ifs_it >> dr;
-                    GlobalV::ofs_running << " dr = " << dr << std::endl;
-
-                    for (int ir = 0; ir < n_rgrid_ichi; ir++)
-                    {
-                        rgrid_ichi.push_back(ir * dr);
-                    }
-                    GlobalV::ofs_running << " maximal radial grid point = " << rgrid_ichi[n_rgrid_ichi - 1]
-                                         << " Angstrom" << std::endl;
-
-                    std::string title1, title2, title3;
-                    int it_read = 0;
-                    int l_read = 0;
-                    int nchi_read = 0;
-                    bool find = false;
-                    while (!find)
-                    {
-                        if (ifs_it.eof())
-                        {
-                            GlobalV::ofs_warning << " psi_initializer_nao<T, Device>::read_orbital_files: cannot find "
-                                                    "orbital of element "
-                                                 << this->p_ucell_->atoms[it].label << std::endl
-                                                 << " angular momentum l = " << l << std::endl
-                                                 << " index of chi = " << ichi << std::endl;
-                        }
-                        ifs_it >> title1 >> title2 >> title3;
-                        assert(title1 == "Type");
-                        ifs_it >> it_read >> l_read >> nchi_read;
-                        if (l_read == l && nchi_read == ichi)
-                        {
-                            for (int ir = 0; ir < n_rgrid_ichi; ir++)
-                            {
-                                double rvalue_ichi_ir;
-                                ifs_it >> rvalue_ichi_ir;
-                                rvalue_ichi.push_back(rvalue_ichi_ir);
-                            }
-                            find = true;
-                        }
-                        else
-                        {
-                            double discard;
-                            for (int ir = 0; ir < n_rgrid_ichi; ir++)
-                            {
-                                ifs_it >> discard;
-                            }
-                        }
-                    }
-                    ifs_it.close();
-                    n_rgrid_it.push_back(n_rgrid_ichi);
-                    rgrid_it.push_back(rgrid_ichi);
-                    // before push back, normalize the rvalue_ichi, 2024/03/19, kirk0830
-                    // turn off normalize, 2024/03/22, kirk0830
-                    // normalize(rgrid_ichi, rvalue_ichi);
-                    rvalue_it.push_back(rvalue_ichi);
-                    ++ichi_overall;
-                }
-            }
-            this->n_rgrid_.push_back(n_rgrid_it);
-            this->rgrid_.push_back(rgrid_it);
-            this->rvalue_.push_back(rvalue_it);
-            GlobalV::ofs_running << "-------------------------------------- " << std::endl;
-        }
-    }
-// MPI additional implementation
 #ifdef __MPI
-    // bcast fname
-    if (rank != 0)
+    if (rank == 0)
     {
-        this->orbital_files_.resize(this->p_ucell_->ntype);
+#endif
+    std::copy(orbital_files, orbital_files + this->p_ucell_->ntype, this->orbital_files_.begin());
+#ifdef __MPI
     }
     Parallel_Common::bcast_string(this->orbital_files_.data(), this->p_ucell_->ntype);
-
-    // bcast orbital data
-    // resize
-    if (rank != 0)
-    {
-        this->n_rgrid_.resize(this->p_ucell_->ntype);
-    }
-
-    std::vector<int> nchi(this->p_ucell_->ntype);
-    if (rank == 0)
+#endif
+    for (int it = 0; it < this->p_ucell_->ntype; it++)
     {
-        for (int it = 0; it < this->p_ucell_->ntype; it++)
+        std::ifstream ifs_it;
+        bool is_open = false;
+        if (rank == 0)
         {
-            nchi[it] = this->n_rgrid_[it].size();
+            ifs_it.open(PARAM.inp.orbital_dir + this->orbital_files_[it]);
+            is_open = ifs_it.is_open();
         }
-    }
-
-    // bcast
-    Parallel_Common::bcast_int(nchi.data(), this->p_ucell_->ntype);
-    // resize
-    if (rank != 0)
-    {
-        this->n_rgrid_.resize(this->p_ucell_->ntype);
-        this->rgrid_.resize(this->p_ucell_->ntype);
-        this->rvalue_.resize(this->p_ucell_->ntype);
-        for (int it = 0; it < this->p_ucell_->ntype; it++)
+#ifdef __MPI
+        Parallel_Common::bcast_bool(is_open);
+#endif
+        if (!is_open)
         {
-            this->n_rgrid_[it].resize(nchi[it]);
-            this->rgrid_[it].resize(nchi[it]);
-            this->rvalue_[it].resize(nchi[it]);
+            GlobalV::ofs_warning << "psi_initializer_nao<T, Device>::read_orbital_files: cannot open orbital file: "
+                                    << this->orbital_files_[it] << std::endl;
+            ModuleBase::WARNING_QUIT("psi_initializer_nao<T, Device>::read_orbital_files",
+                                        "cannot open orbital file.");
         }
-    }
-
-    // bcast
-    for (int it = 0; it < this->p_ucell_->ntype; it++)
-    {
-        Parallel_Common::bcast_int(this->n_rgrid_[it].data(), nchi[it]);
-    }
+        else
+        {
+            GlobalV::ofs_running << "psi_initializer_nao<T, Device>::read_orbital_files: reading orbital file: "
+                                    << this->orbital_files_[it] << std::endl;
+        }
+        std::string elem; // garbage value, will discard
+        double ecut;      // garbage value, will discard
+        int nr;
+        double dr;
+        std::vector<int> nzeta;
+        std::vector<std::vector<double>> radials;
+        ModuleIO::read_abacus_orb(ifs_it, elem, ecut, nr, dr, nzeta, radials, rank);
 
-    // resize
-    if (rank != 0)
-    {
-        for (int it = 0; it < this->p_ucell_->ntype; it++)
+        if (rank == 0)
         {
-            for (int ichi = 0; ichi < nchi[it]; ichi++)
-            {
-                this->rgrid_[it][ichi].resize(this->n_rgrid_[it][ichi]);
-                this->rvalue_[it][ichi].resize(this->n_rgrid_[it][ichi]);
-            }
+            ifs_it.close();
         }
-    }
 
-    // bcast
-    for (int it = 0; it < this->p_ucell_->ntype; it++)
-    {
-        for (int ichi = 0; ichi < nchi[it]; ichi++)
+        const int nchi = std::accumulate(nzeta.begin(), nzeta.end(), 0);
+        // nr_
+        this->nr_[it].resize(nchi);
+        std::for_each(this->nr_[it].begin(), this->nr_[it].end(), [nr](int& numr) { numr = nr; });
+        // rgrid_
+        this->rgrid_[it].resize(nchi);
+        std::for_each(this->rgrid_[it].begin(), this->rgrid_[it].end(), [nr, dr](std::vector<double>& rgrid) {
+            rgrid.resize(nr);
+            std::iota(rgrid.begin(), rgrid.end(), 0);
+            std::for_each(rgrid.begin(), rgrid.end(), [dr](double& r) { r = r * dr; });
+        });
+        // chi_
+        this->chi_[it].resize(nchi);
+        std::for_each(this->chi_[it].begin(), this->chi_[it].end(), [nr](std::vector<double>& chi) {
+            chi.resize(nr);
+        });
+        for (int ichi = 0; ichi < nchi; ichi++)
         {
-            Parallel_Common::bcast_double(this->rgrid_[it][ichi].data(), this->n_rgrid_[it][ichi]);
-            Parallel_Common::bcast_double(this->rvalue_[it][ichi].data(), this->n_rgrid_[it][ichi]);
+            std::copy(radials[ichi].begin(), radials[ichi].end(), this->chi_[it][ichi].begin());
         }
     }
-#endif
     ModuleBase::timer::tick("psi_initializer_nao", "read_external_orbs");
 }
 
@@ -255,26 +126,27 @@ template <typename T, typename Device>
 void psi_initializer_nao<T, Device>::allocate_table()
 {
     // find correct dimension for ovlp_flzjlq
-    int dim1 = this->p_ucell_->ntype;
-    int dim2 = 0; // dim2 should be the maximum number of zeta for each atomtype
+    int ntype = this->p_ucell_->ntype;
+    int lmaxmax = 0; // lmaxmax
+    int nzeta_max = 0; // dim3 should be the maximum number of zeta for each atomtype
     for (int it = 0; it < this->p_ucell_->ntype; it++)
     {
         int nzeta = 0;
-        for (int l = 0; l < this->p_ucell_->atoms[it].nwl + 1; l++)
+        int lmax = this->p_ucell_->atoms[it].nwl;
+        lmaxmax = (lmaxmax > lmax) ? lmaxmax : lmax;
+        for (int l = 0; l < lmax + 1; l++)
         {
             nzeta += this->p_ucell_->atoms[it].l_nchi[l];
         }
-        dim2 = (nzeta > dim2) ? nzeta : dim2;
+        nzeta_max = (nzeta > nzeta_max) ? nzeta : nzeta_max;
     }
-    if (dim2 == 0)
+    if (nzeta_max == 0)
     {
         ModuleBase::WARNING_QUIT("psi_initializer_nao<T, Device>::psi_initializer_nao",
                                  "there is not ANY numerical atomic orbital read in present system, quit.");
     }
-    int dim3 = PARAM.globalv.nqx;
-    // allocate memory for ovlp_flzjlq
-    this->ovlp_flzjlq_.create(dim1, dim2, dim3);
-    this->ovlp_flzjlq_.zero_out();
+    // allocate a map (it, l, izeta) -> i, should allocate memory of ntype * lmax * nzeta_max
+    this->projmap_.create(ntype, lmaxmax + 1, nzeta_max);
 }
 
 #ifdef __MPI
@@ -288,6 +160,7 @@ void psi_initializer_nao<T, Device>::initialize(Structure_Factor* sf,
                                                 const int& rank)
 {
     ModuleBase::timer::tick("psi_initializer_nao", "initialize_mpi");
+  
     // import
     this->sf_ = sf;
     this->pw_wfc_ = pw_wfc;
@@ -295,11 +168,11 @@ void psi_initializer_nao<T, Device>::initialize(Structure_Factor* sf,
     this->p_parakpts_ = p_parakpts;
     this->p_pspot_nl_ = p_pspot_nl;
     this->random_seed_ = random_seed;
+  
     // allocate
     this->allocate_table();
     this->read_external_orbs(this->p_ucell_->orbital_fn, rank);
-    // this->cal_ovlp_flzjlq(); //because PARAM.globalv.nqx will change during vcrelax, so it should be called in both init
-    // and init_after_vc
+
     // then for generate random number to fill in the wavefunction
     this->ixy2is_.clear();
     this->ixy2is_.resize(this->pw_wfc_->fftnxy);
@@ -315,17 +188,18 @@ void psi_initializer_nao<T, Device>::initialize(Structure_Factor* sf,
                                                 pseudopot_cell_vnl* p_pspot_nl)
 {
     ModuleBase::timer::tick("psi_initializer_nao", "initialize_serial");
+  
     // import
     this->sf_ = sf;
     this->pw_wfc_ = pw_wfc;
     this->p_ucell_ = p_ucell;
     this->p_pspot_nl_ = p_pspot_nl;
     this->random_seed_ = random_seed;
+  
     // allocate
     this->allocate_table();
     this->read_external_orbs(this->p_ucell_->orbital_fn, 0);
-    // this->cal_ovlp_flzjlq(); //because PARAM.globalv.nqx will change during vcrelax, so it should be called in both init
-    // and init_after_vc
+
     // then for generate random number to fill in the wavefunction
     this->ixy2is_.clear();
     this->ixy2is_.resize(this->pw_wfc_->fftnxy);
@@ -338,7 +212,32 @@ template <typename T, typename Device>
 void psi_initializer_nao<T, Device>::tabulate()
 {
     ModuleBase::timer::tick("psi_initializer_nao", "tabulate");
-    this->ovlp_flzjlq_.zero_out();
+
+    // a uniformed qgrid
+    std::vector<double> qgrid(PARAM.globalv.nqx);
+    std::iota(qgrid.begin(), qgrid.end(), 0);
+    std::for_each(qgrid.begin(), qgrid.end(), [this](double& q) { q = q * PARAM.globalv.dq; });
+
+    // only when needed, allocate memory for cubspl_
+    if (this->cubspl_.get()) { this->cubspl_.reset(); }
+    this->cubspl_ = std::unique_ptr<ModuleBase::CubicSpline>(
+        new ModuleBase::CubicSpline(qgrid.size(), qgrid.data()));
+
+    // calculate the total number of radials and call reserve to allocate memory
+    int nchi = 0;
+    for (int it = 0; it < this->p_ucell_->ntype; it++)
+    {
+        for (int l = 0; l < this->p_ucell_->atoms[it].nwl + 1; l++)
+        {
+            nchi += this->p_ucell_->atoms[it].l_nchi[l];
+        }
+    }
+    this->cubspl_->reserve(nchi);
+    ModuleBase::SphericalBesselTransformer sbt_(true); // bool: enable cache
+    
+    // tabulate the spherical bessel transform of numerical orbital function
+    std::vector<double> Jlfq(PARAM.globalv.nqx, 0.0);
+    int i = 0;
     for (int it = 0; it < this->p_ucell_->ntype; it++)
     {
         int ic = 0;
@@ -346,23 +245,15 @@ void psi_initializer_nao<T, Device>::tabulate()
         {
             for (int izeta = 0; izeta < this->p_ucell_->atoms[it].l_nchi[l]; izeta++)
             {
-                std::vector<double> ovlp_flzjlq_q(PARAM.globalv.nqx);
-                std::vector<double> qgrid(PARAM.globalv.nqx);
-                for (int iq = 0; iq < PARAM.globalv.nqx; iq++)
-                {
-                    qgrid[iq] = iq * PARAM.globalv.dq;
-                }
-                this->sbt.direct(l,
-                                 this->n_rgrid_[it][ic],
-                                 this->rgrid_[it][ic].data(),
-                                 this->rvalue_[it][ic].data(),
-                                 PARAM.globalv.nqx,
-                                 qgrid.data(),
-                                 ovlp_flzjlq_q.data());
-                for (int iq = 0; iq < PARAM.globalv.nqx; iq++)
-                {
-                    this->ovlp_flzjlq_(it, ic, iq) = ovlp_flzjlq_q[iq];
-                }
+                sbt_.direct(l,
+                            this->nr_[it][ic],
+                            this->rgrid_[it][ic].data(),
+                            this->chi_[it][ic].data(),
+                            PARAM.globalv.nqx,
+                            qgrid.data(),
+                            Jlfq.data());
+                this->cubspl_->add(Jlfq.data());
+                this->projmap_(it, l, izeta) = i++; // index it
                 ++ic;
             }
         }
@@ -382,15 +273,19 @@ void psi_initializer_nao<T, Device>::proj_ao_onkG(const int ik)
     ModuleBase::matrix ylm(total_lm, npw);
 
     std::vector<std::complex<double>> aux(npw);
-    std::vector<ModuleBase::Vector3<double>> gk(npw);
+    std::vector<double> qnorm(npw);
+    std::vector<ModuleBase::Vector3<double>> q(npw);
+    
+    #pragma omp parallel for schedule(static, 4096 / sizeof(double))
     for (int ig = 0; ig < npw; ig++)
     {
-        gk[ig] = this->pw_wfc_->getgpluskcar(ik, ig);
+        q[ig] = this->pw_wfc_->getgpluskcar(ik, ig);
+        qnorm[ig] = q[ig].norm() * this->p_ucell_->tpiba;
     }
 
-    ModuleBase::YlmReal::Ylm_Real(total_lm, npw, gk.data(), ylm);
+    ModuleBase::YlmReal::Ylm_Real(total_lm, npw, q.data(), ylm);
     // int index = 0;
-    std::vector<double> ovlp_flzjlg(npw);
+    std::vector<double> Jlfq(npw, 0.0);
     int ibasis = 0;
     for (int it = 0; it < this->p_ucell_->ntype; it++)
     {
@@ -411,17 +306,10 @@ void psi_initializer_nao<T, Device>::proj_ao_onkG(const int ik)
                         transformation of numerical orbital function, is indiced by it and ic, is needed to
                         interpolate everytime when ic updates, therefore everytime when present orbital is done
                     */
-                    for (int ig = 0; ig < npw; ig++)
-                    {
-                        ovlp_flzjlg[ig] = ModuleBase::PolyInt::Polynomial_Interpolation(
-                            this->ovlp_flzjlq_, // the spherical bessel transform of numerical orbital function
-                            it,
-                            ic, // each (it, ic)-pair defines a unique numerical orbital function
-                            PARAM.globalv.nqx,
-                            PARAM.globalv.dq,                          // grid number and grid spacing of q
-                            gk[ig].norm() * this->p_ucell_->tpiba // norm of (G+k) = K
-                        );
-                    }
+
+                    // use cublic spline instead of previous polynomial interpolation
+                    this->cubspl_->eval(npw, qnorm.data(), Jlfq.data(), nullptr, nullptr, this->projmap_(it, L, N));
+
                     /* FOR EVERY NAO IN EACH ATOM */
                     if (PARAM.inp.nspin == 4)
                     {
@@ -447,10 +335,13 @@ void psi_initializer_nao<T, Device>::proj_ao_onkG(const int ik)
                                 for (int m = 0; m < 2 * L + 1; m++)
                                 {
                                     const int lm = L * L + m;
+                                    #pragma omp parallel for
                                     for (int ig = 0; ig < npw; ig++)
                                     {
-                                        aux[ig] = sk[ig] * ylm(lm, ig) * ovlp_flzjlg[ig];
+                                        aux[ig] = sk[ig] * ylm(lm, ig) * Jlfq[ig];
                                     }
+
+                                    #pragma omp parallel for
                                     for (int ig = 0; ig < npw; ig++)
                                     {
                                         fup = cos(0.5 * alpha) * aux[ig];
@@ -483,10 +374,11 @@ void psi_initializer_nao<T, Device>::proj_ao_onkG(const int ik)
                         for (int m = 0; m < 2 * L + 1; m++)
                         {
                             const int lm = L * L + m;
+                            #pragma omp parallel for
                             for (int ig = 0; ig < npw; ig++)
                             {
                                 (*(this->psig_))(ibasis, ig)
-                                    = this->template cast_to_T<T>(lphase * sk[ig] * ylm(lm, ig) * ovlp_flzjlg[ig]);
+                                    = this->template cast_to_T<T>(lphase * sk[ig] * ylm(lm, ig) * Jlfq[ig]);
                             }
                             ++ibasis;
                         }
diff --git a/source/module_psi/psi_initializer_nao.h b/source/module_psi/psi_initializer_nao.h
index 5ef7d1b6ca..b7643d38d7 100644
--- a/source/module_psi/psi_initializer_nao.h
+++ b/source/module_psi/psi_initializer_nao.h
@@ -2,7 +2,8 @@
 #define PSI_INITIALIZER_NAO_H
 #include "psi_initializer.h"
 #include "module_base/realarray.h"
-
+#include "module_base/cubic_spline.h"
+#include <memory>
 /*
 Psi (planewave based wavefunction) initializer: numerical atomic orbital method
 */
@@ -40,13 +41,13 @@ class psi_initializer_nao : public psi_initializer<T, Device>
         virtual void tabulate() override;
         
         std::vector<std::string> external_orbs() const { return orbital_files_; }
-        std::vector<std::vector<int>> n_rgrid() const { return n_rgrid_; }
-        std::vector<int> n_rgrid(const int& itype) const { return n_rgrid_[itype]; }
-        int n_rgrid(const int& itype, const int& ichi) const { return n_rgrid_[itype][ichi]; }
-        std::vector<std::vector<std::vector<double>>> rvalue() const { return rvalue_; }
-        std::vector<std::vector<double>> rvalue(const int& itype) const { return rvalue_[itype]; }
-        std::vector<double> rvalue(const int& itype, const int& ichi) const { return rvalue_[itype][ichi]; }
-        double rvalue(const int& itype, const int& ichi, const int& ir) const { return rvalue_[itype][ichi][ir]; }
+        std::vector<std::vector<int>> nr() const { return nr_; }
+        std::vector<int> nr(const int& itype) const { return nr_[itype]; }
+        int nr(const int& itype, const int& ichi) const { return nr_[itype][ichi]; }
+        std::vector<std::vector<std::vector<double>>> chi() const { return chi_; }
+        std::vector<std::vector<double>> chi(const int& itype) const { return chi_[itype]; }
+        std::vector<double> chi(const int& itype, const int& ichi) const { return chi_[itype][ichi]; }
+        double chi(const int& itype, const int& ichi, const int& ir) const { return chi_[itype][ichi][ir]; }
         std::vector<std::vector<std::vector<double>>> rgrid() const { return rgrid_; }
         std::vector<std::vector<double>> rgrid(const int& itype) const { return rgrid_[itype]; }
         std::vector<double> rgrid(const int& itype, const int& ichi) const { return rgrid_[itype][ichi]; }
@@ -54,11 +55,14 @@ class psi_initializer_nao : public psi_initializer<T, Device>
 
     private:
         std::vector<std::string> orbital_files_;
-        ModuleBase::realArray ovlp_flzjlq_;
+        /// @brief cubic spline for interpolation
+        std::unique_ptr<ModuleBase::CubicSpline> cubspl_;
+        /// @brief radial map, [itype][l][izeta] -> i
+        ModuleBase::realArray projmap_;
         /// @brief number of realspace grids per type per chi, [itype][ichi]
-        std::vector<std::vector<int>> n_rgrid_;
+        std::vector<std::vector<int>> nr_;
         /// @brief data of numerical atomic orbital per type per chi per position, [itype][ichi][ir]
-        std::vector<std::vector<std::vector<double>>> rvalue_;
+        std::vector<std::vector<std::vector<double>>> chi_;
         /// @brief r of numerical atomic orbital per type per chi per position, [itype][ichi][ir]
         std::vector<std::vector<std::vector<double>>> rgrid_;
 };
diff --git a/source/module_psi/test/CMakeLists.txt b/source/module_psi/test/CMakeLists.txt
index 110e73e058..08ef34ded7 100644
--- a/source/module_psi/test/CMakeLists.txt
+++ b/source/module_psi/test/CMakeLists.txt
@@ -16,6 +16,7 @@ AddTest(
         ../../module_cell/atom_spec.cpp
         ../../module_cell/parallel_kpoints.cpp
         ../../module_cell/test/support/mock_unitcell.cpp
+        ../../module_io/orb_io.cpp
 )
 endif()
 
diff --git a/source/module_relax/relax_old/test/CMakeLists.txt b/source/module_relax/relax_old/test/CMakeLists.txt
index 005d749c08..e237b2032b 100644
--- a/source/module_relax/relax_old/test/CMakeLists.txt
+++ b/source/module_relax/relax_old/test/CMakeLists.txt
@@ -16,7 +16,10 @@ AddTest(
 AddTest(
   TARGET lattice_change_cg_test
   LIBS parameter ${math_libs} base device 
-  SOURCES lattice_change_cg_test.cpp ../lattice_change_cg.cpp ../lattice_change_basic.cpp
+  SOURCES lattice_change_cg_test.cpp 
+          ../lattice_change_cg.cpp 
+          ../lattice_change_basic.cpp
+          ../../../module_io/orb_io.cpp
 )
 
 AddTest(
@@ -40,13 +43,20 @@ AddTest(
 AddTest(
   TARGET ions_move_bfgs_test
   LIBS parameter ${math_libs} base device 
-  SOURCES ions_move_bfgs_test.cpp ../ions_move_bfgs.cpp ../ions_move_basic.cpp ../bfgs_basic.cpp
+  SOURCES ions_move_bfgs_test.cpp 
+          ../ions_move_bfgs.cpp 
+          ../ions_move_basic.cpp 
+          ../bfgs_basic.cpp
+          ../../../module_io/orb_io.cpp
 )
 
 AddTest(
   TARGET ions_move_cg_test
   LIBS parameter ${math_libs} base device 
-  SOURCES ions_move_cg_test.cpp ../ions_move_cg.cpp ../ions_move_basic.cpp
+  SOURCES ions_move_cg_test.cpp 
+          ../ions_move_cg.cpp 
+          ../ions_move_basic.cpp
+          ../../../module_io/orb_io.cpp
 )
 
 AddTest(
diff --git a/tests/integrate/102_PW_PINT_UKS/result.ref b/tests/integrate/102_PW_PINT_UKS/result.ref
index 5ac2ef8604..7bd1b9f13e 100644
--- a/tests/integrate/102_PW_PINT_UKS/result.ref
+++ b/tests/integrate/102_PW_PINT_UKS/result.ref
@@ -1,3 +1,3 @@
-etotref -6147.553111352082
-etotperatomref -3073.7765556760
+etotref -6147.55311190
+etotperatomref -3073.77655595
 totaltimeref 16.68
diff --git a/tests/integrate/401_NP_KP_sp/result.ref b/tests/integrate/401_NP_KP_sp/result.ref
index dce8f48469..a8ade4ce38 100644
--- a/tests/integrate/401_NP_KP_sp/result.ref
+++ b/tests/integrate/401_NP_KP_sp/result.ref
@@ -1,4 +1,4 @@
-etotref -723.7838345681450
+etotref -723.78383467
 etotperatomref -361.8919172840725
 pointgroupref C_1h
 spacegroupref C_2h
diff --git a/tests/integrate/401_NP_KP_spd/result.ref b/tests/integrate/401_NP_KP_spd/result.ref
index a0c5f6713a..2272882209 100644
--- a/tests/integrate/401_NP_KP_spd/result.ref
+++ b/tests/integrate/401_NP_KP_spd/result.ref
@@ -1,4 +1,4 @@
-etotref -211.3351662834205
+etotref -211.33516646
 etotperatomref -105.6675831417103
 pointgroupref T_d
 spacegroupref O_h

From f35695850289a90d010e1619695734d45af4cafa Mon Sep 17 00:00:00 2001
From: Yu Liu <77716030+YuLiu98@users.noreply.github.com>
Date: Tue, 24 Sep 2024 12:40:20 +0800
Subject: [PATCH 2/4] Fix: wrong STRU read in md restart case (#5157)

* Fix: wrong STRU read in md restart case

* Refactor: update error info

* Fix: heap-buffer-overflow in stress_op_test.cpp

* Refactor: add a new para for STRU

* [pre-commit.ci lite] apply automatic fixes

* Fix: set_golbalv

* Tests: update unitests

---------

Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
---
 docs/advanced/input_files/input-main.md       |  1 +
 source/driver_run.cpp                         |  2 +-
 source/module_base/global_variable.cpp        |  2 --
 source/module_base/global_variable.h          |  1 -
 .../module_paw/paw_cell_libpaw.cpp            | 14 +++++---
 source/module_esolver/esolver_ks.cpp          |  2 +-
 .../kernels/test/stress_op_test.cpp           |  2 +-
 source/module_io/input_conv.cpp               | 13 --------
 source/module_io/json_output/general_info.cpp |  2 +-
 .../json_output/test/para_json_test.cpp       |  2 +-
 source/module_io/read_input.cpp               | 33 +++++++++++++++----
 source/module_io/read_input.h                 |  7 ++++
 source/module_io/read_set_globalv.cpp         | 26 +++++++++++++--
 source/module_parameter/system_parameter.h    |  3 +-
 tests/integrate/120_PW_KP_MD_NVT/STRU         | 19 -----------
 tests/integrate/120_PW_KP_MD_NVT/STRU_MD_2    | 12 +++----
 16 files changed, 79 insertions(+), 62 deletions(-)
 delete mode 100644 tests/integrate/120_PW_KP_MD_NVT/STRU

diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md
index f6cb7639d7..7ab8c685a0 100644
--- a/docs/advanced/input_files/input-main.md
+++ b/docs/advanced/input_files/input-main.md
@@ -666,6 +666,7 @@ These variables are used to control parameters related to input files.
 - **Type**: String
 - **Description**: the name of the structure file
   - Containing various information about atom species, including pseudopotential files, local orbitals files, cell information, atom positions, and whether atoms should be allowed to move.
+  - When [calculation](#calculation) is set to `md` and [md_restart](#md_restart) is set to `true`, this keyword will NOT work.
   - Refer to [Doc](https://github.com/deepmodeling/abacus-develop/blob/develop/docs/advanced/input_files/stru.md)
 - **Default**: STRU
 
diff --git a/source/driver_run.cpp b/source/driver_run.cpp
index 5bf9eb49c5..451c4025b1 100644
--- a/source/driver_run.cpp
+++ b/source/driver_run.cpp
@@ -40,7 +40,7 @@ void Driver::driver_run() {
 
     // the life of ucell should begin here, mohan 2024-05-12
     // delete ucell as a GlobalC in near future
-    GlobalC::ucell.setup_cell(PARAM.inp.stru_file, GlobalV::ofs_running);
+    GlobalC::ucell.setup_cell(PARAM.globalv.global_in_stru, GlobalV::ofs_running);
     Check_Atomic_Stru::check_atomic_stru(GlobalC::ucell,
                                          PARAM.inp.min_dist_coef);
 
diff --git a/source/module_base/global_variable.cpp b/source/module_base/global_variable.cpp
index caa75cee7c..f1a39252f6 100644
--- a/source/module_base/global_variable.cpp
+++ b/source/module_base/global_variable.cpp
@@ -55,8 +55,6 @@ int GSIZE = DSIZE;
 //----------------------------------------------------------
 // EXPLAIN : The input file name and directory
 //----------------------------------------------------------
-std::string stru_file = "STRU";
-
 std::ofstream ofs_running;
 std::ofstream ofs_warning;
 std::ofstream ofs_info;   // output math lib info
diff --git a/source/module_base/global_variable.h b/source/module_base/global_variable.h
index 83b6b3faf9..2e0f3e575c 100644
--- a/source/module_base/global_variable.h
+++ b/source/module_base/global_variable.h
@@ -80,7 +80,6 @@ extern int KPAR_LCAO;
 // NAME : ofs_running( contain information during runnnig)
 // NAME : ofs_warning( contain warning information, including error)
 //==========================================================
-extern std::string stru_file;
 // extern std::string global_pseudo_type; // mohan add 2013-05-20 (xiaohui add
 // 2013-06-23)
 extern std::ofstream ofs_running;
diff --git a/source/module_cell/module_paw/paw_cell_libpaw.cpp b/source/module_cell/module_paw/paw_cell_libpaw.cpp
index aac0b4474a..7abdafa3ca 100644
--- a/source/module_cell/module_paw/paw_cell_libpaw.cpp
+++ b/source/module_cell/module_paw/paw_cell_libpaw.cpp
@@ -204,9 +204,11 @@ void Paw_Cell::mix_dij(const int iat, double*dij_paw)
     const int size_dij = nproj * (nproj+1) / 2;
     for(int i = 0; i < size_dij * nspden; i ++)
     {  
-        if(!first_iter) dij_paw[i] = dij_save[iat][i] * (1.0 - mixing_beta) + dij_paw[i] * mixing_beta;
+        if(!first_iter) { dij_paw[i] = dij_save[iat][i] * (1.0 - mixing_beta) + dij_paw[i] * mixing_beta;
+}
 
-        if(count > 30) dij_paw[i] = dij_save[iat][i];
+        if(count > 30) { dij_paw[i] = dij_save[iat][i];
+}
 
         dij_save[iat][i] = dij_paw[i];
     }
@@ -224,7 +226,7 @@ void Paw_Cell::set_libpaw_files()
     filename_list = new char[ntypat*264];
     if(GlobalV::MY_RANK == 0)
     {
-        std::ifstream ifa(PARAM.inp.stru_file.c_str(), std::ios::in);
+        std::ifstream ifa(PARAM.globalv.global_in_stru.c_str(), std::ios::in);
         if (!ifa)
         {
             ModuleBase::WARNING_QUIT("set_libpaw_files", "can not open stru file");
@@ -234,7 +236,8 @@ void Paw_Cell::set_libpaw_files()
         while(!ifa.eof())
         {
             getline(ifa,line);
-            if (line.find("PAW_FILES") != std::string::npos) break;
+            if (line.find("PAW_FILES") != std::string::npos) { break;
+}
         }
 
         for(int i = 0; i < ntypat*264; i++)
@@ -681,7 +684,8 @@ void Paw_Cell::set_sij()
         double* sij = new double[nproj * nproj];
 
 #ifdef __MPI
-        if(GlobalV::RANK_IN_POOL == 0) extract_sij(it,size_sij,sij_libpaw);
+        if(GlobalV::RANK_IN_POOL == 0) { extract_sij(it,size_sij,sij_libpaw);
+}
         Parallel_Common::bcast_double(sij_libpaw,size_sij*nspden);
 #else
         extract_sij(it,size_sij,sij_libpaw);
diff --git a/source/module_esolver/esolver_ks.cpp b/source/module_esolver/esolver_ks.cpp
index 634c5c51ea..1e851f9651 100644
--- a/source/module_esolver/esolver_ks.cpp
+++ b/source/module_esolver/esolver_ks.cpp
@@ -146,7 +146,7 @@ void ESolver_KS<T, Device>::before_all_runners(const Input_para& inp, UnitCell&
 
         if (GlobalV::MY_RANK == 0)
         {
-            std::ifstream ifa(PARAM.inp.stru_file.c_str(), std::ios::in);
+            std::ifstream ifa(PARAM.globalv.global_in_stru.c_str(), std::ios::in);
             if (!ifa)
             {
                 ModuleBase::WARNING_QUIT("set_libpaw_files", "can not open stru file");
diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/test/stress_op_test.cpp b/source/module_hamilt_pw/hamilt_pwdft/kernels/test/stress_op_test.cpp
index a6e482cdae..81cd5de858 100644
--- a/source/module_hamilt_pw/hamilt_pwdft/kernels/test/stress_op_test.cpp
+++ b/source/module_hamilt_pw/hamilt_pwdft/kernels/test/stress_op_test.cpp
@@ -13,7 +13,7 @@ TEST(TestSrcPWStressMultiDevice, cal_dbecp_noevc_nl_op_cpu)
     const double tpiba = 0.61599855952741045;
 
     std::vector<double> gcar = {2.0000000000000000, -2.0000000000000000, -2.0000000000000000, 1.0000000000000000, -1.0000000000000000, -1.0000000000000000, 0.0000000000000000, 0.0000000000000000, 0.0000000000000000, -1.0000000000000000, 1.0000000000000000, 1.0000000000000000, -2.0000000000000000, 2.0000000000000000, 2.0000000000000000, 2.0000000000000000, -2.0000000000000000, 0.0000000000000000, 1.0000000000000000, -1.0000000000000000, 1.0000000000000000, 0.0000000000000000, 0.0000000000000000, 2.0000000000000000, -1.0000000000000000, 1.0000000000000000, 3.0000000000000000, 2.0000000000000000, -2.0000000000000000, 2.0000000000000000, 1.0000000000000000, -1.0000000000000000, 3.0000000000000000, -1.0000000000000000, 1.0000000000000000, -3.0000000000000000, -2.0000000000000000, 2.0000000000000000, -2.0000000000000000, 1.0000000000000000, -1.0000000000000000, -3.0000000000000000, 0.0000000000000000, 0.0000000000000000, -2.0000000000000000, -1.0000000000000000, 1.0000000000000000, -1.0000000000000000, -2.0000000000000000, 2.0000000000000000, 0.0000000000000000, 2.0000000000000000, 0.0000000000000000, -2.0000000000000000, 1.0000000000000000, 1.0000000000000000, -1.0000000000000000, 0.0000000000000000, 2.0000000000000000, 0.0000000000000000, -1.0000000000000000, 3.0000000000000000, 1.0000000000000000, 3.0000000000000000, -1.0000000000000000, -1.0000000000000000, 2.0000000000000000, 0.0000000000000000, 0.0000000000000000, 1.0000000000000000, 1.0000000000000000, 1.0000000000000000, 0.0000000000000000, 2.0000000000000000, 2.0000000000000000, 3.0000000000000000, -1.0000000000000000, 1.0000000000000000, 2.0000000000000000, 0.0000000000000000, 2.0000000000000000, 1.0000000000000000, 1.0000000000000000, 3.0000000000000000, 1.0000000000000000, 1.0000000000000000, -3.0000000000000000, 0.0000000000000000, 2.0000000000000000, -2.0000000000000000, -1.0000000000000000, 3.0000000000000000, -1.0000000000000000, 2.0000000000000000, 2.0000000000000000, -2.0000000000000000, 1.0000000000000000, 3.0000000000000000, -1.0000000000000000, 3.0000000000000000, 1.0000000000000000, -1.0000000000000000, 2.0000000000000000, 2.0000000000000000, 0.0000000000000000, 1.0000000000000000, 3.0000000000000000, 1.0000000000000000, 3.0000000000000000, 1.0000000000000000, 1.0000000000000000, 2.0000000000000000, 2.0000000000000000, 2.0000000000000000, -1.0000000000000000, -3.0000000000000000, 1.0000000000000000, -2.0000000000000000, -2.0000000000000000, 2.0000000000000000, -2.0000000000000000, -2.0000000000000000, -2.0000000000000000, -3.0000000000000000, -1.0000000000000000, -1.0000000000000000, -1.0000000000000000, -3.0000000000000000, -1.0000000000000000, -2.0000000000000000, -2.0000000000000000, 0.0000000000000000, -3.0000000000000000, -1.0000000000000000, 1.0000000000000000, 1.0000000000000000, -3.0000000000000000, -1.0000000000000000, 0.0000000000000000, -2.0000000000000000, 0.0000000000000000, -1.0000000000000000, -1.0000000000000000, 1.0000000000000000, -2.0000000000000000, 0.0000000000000000, 2.0000000000000000, 1.0000000000000000, -3.0000000000000000, 1.0000000000000000, 0.0000000000000000, -2.0000000000000000, 2.0000000000000000, -1.0000000000000000, -1.0000000000000000, 3.0000000000000000, -1.0000000000000000, -1.0000000000000000, -3.0000000000000000, -2.0000000000000000, 0.0000000000000000, -2.0000000000000000, -3.0000000000000000, 1.0000000000000000, -1.0000000000000000, 0.0000000000000000, -2.0000000000000000, -2.0000000000000000, -1.0000000000000000, -1.0000000000000000, -1.0000000000000000, -2.0000000000000000, 0.0000000000000000, 0.0000000000000000, -3.0000000000000000, 1.0000000000000000, 1.0000000000000000};
-    std::vector<double> kvec_c = {0.0000000000000000};
+    std::vector<double> kvec_c = {0.0000000000000000, 0.0000000000000000, 0.0000000000000000};
 
     std::vector<std::complex<double>> vkb = {{0.1959277889216247, 0.0000000000000000}, {0.3292263195311197, 0.0000000000000000}, {0.3833320420712772, -0.0000000000000000}, {0.3292263195311197, -0.0000000000000000}, {0.1959277889216247, -0.0000000000000000}, {0.2495383154917130, 0.0000000000000000}, {0.3292263195311197, -0.0000000000000000}, {0.3121883316125419, -0.0000000000000000}, {0.2084900583919441, -0.0000000000000000}, {0.1959277889216247, -0.0000000000000000}, {0.2084900583919441, -0.0000000000000000}, {0.2084900583919441, 0.0000000000000000}, {0.1959277889216247, 0.0000000000000000}, {0.2084900583919441, 0.0000000000000000}, {0.3121883316125419, 0.0000000000000000}, {0.3292263195311197, 0.0000000000000000}, {0.2495383154917130, 0.0000000000000000}, {0.2495383154917130, 0.0000000000000000}, {0.3292263195311197, -0.0000000000000000}, {0.3121883316125419, -0.0000000000000000}, {0.2084900583919441, -0.0000000000000000}, {0.2084900583919441, 0.0000000000000000}, {0.3121883316125419, -0.0000000000000000}, {0.3292263195311197, -0.0000000000000000}, {0.2495383154917130, -0.0000000000000000}, {0.2084900583919441, -0.0000000000000000}, {0.2495383154917130, -0.0000000000000000}, {0.2084900583919441, -0.0000000000000000}, {0.2084900583919441, 0.0000000000000000}, {0.2495383154917130, 0.0000000000000000}, {0.2084900583919441, 0.0000000000000000}, {0.1959277889216247, -0.0000000000000000}, {0.2084900583919441, -0.0000000000000000}, {0.2084900583919441, -0.0000000000000000}, {0.2495383154917130, -0.0000000000000000}, {0.2084900583919441, -0.0000000000000000}, {0.2084900583919441, -0.0000000000000000}, {0.1959277889216247, -0.0000000000000000}, {0.2084900583919441, 0.0000000000000000}, {0.1959277889216247, 0.0000000000000000}, {0.1959277889216247, 0.0000000000000000}, {0.2084900583919441, 0.0000000000000000}, {0.2084900583919441, 0.0000000000000000}, {0.2495383154917130, 0.0000000000000000}, {0.2084900583919441, 0.0000000000000000}, {0.2084900583919441, 0.0000000000000000}, {0.3121883316125419, 0.0000000000000000}, {0.3292263195311197, 0.0000000000000000}, {0.2495383154917130, 0.0000000000000000}, {0.2084900583919441, 0.0000000000000000}, {0.2495383154917130, 0.0000000000000000}, {0.2084900583919441, 0.0000000000000000}, {0.2084900583919441, 0.0000000000000000}, {0.2495383154917130, 0.0000000000000000}, {0.2084900583919441, 0.0000000000000000}, {0.2495383154917130, 0.0000000000000000}, {0.3292263195311197, 0.0000000000000000}, {0.3121883316125419, 0.0000000000000000}, {0.2084900583919441, 0.0000000000000000}, {0.1588244263337111, 0.0000000000000000}, {0.2318163335599036, 0.0000000000000000}, {0.2916492898304017, 0.0000000000000000}, {0.2605982137021648, 0.0000000000000000}, {0.1588244263337111, 0.0000000000000000}, {0.2605982137021648, 0.0000000000000000}, {0.3602727707771828, 0.0000000000000000}, {0.3602727707771828, 0.0000000000000000}, {0.2605982137021648, 0.0000000000000000}, {0.2768133075187308, 0.0000000000000000}, {0.2117172164531642, 0.0000000000000000}, {-0.0000000000000000, 0.0839101408927066}, {-0.0000000000000000, 0.0619166231573246}, {0.0000000000000000, -0.0000000000000000}, {0.0000000000000000, -0.0619166231573246}, {0.0000000000000000, -0.0839101408927066}, {0.0000000000000000, 0.0000000000000000}, {0.0000000000000000, -0.0619166231573246}, {0.0000000000000000, -0.1191161929559753}, {0.0000000000000000, -0.1319268716568682}, {0.0000000000000000, -0.0839101408927066}, {0.0000000000000000, -0.1319268716568682}, {-0.0000000000000000, 0.1319268716568682}, {-0.0000000000000000, 0.0839101408927066}, {-0.0000000000000000, 0.1319268716568682}, {-0.0000000000000000, 0.1191161929559753}, {-0.0000000000000000, 0.0619166231573246}, {0.0000000000000000, 0.0000000000000000}, {-0.0000000000000000, 0.1007653341101891}, {-0.0000000000000000, 0.0619166231573246}, {0.0000000000000000, -0.0000000000000000}, {0.0000000000000000, -0.0439756238856227}, {-0.0000000000000000, 0.0439756238856227}, 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{0.0000000000000000, -0.1319268716568682}, {-0.0000000000000000, 0.0439756238856227}, {-0.0000000000000000, 0.0000000000000000}, {0.0000000000000000, -0.0619166231573246}, {0.0000000000000000, -0.1007653341101892}, {-0.0000000000000000, 0.0439756238856227}, {-0.0000000000000000, 0.0000000000000000}, {0.0000000000000000, -0.0439756238856227}, {0.0000000000000000, -0.0439756238856227}, {0.0000000000000000, -0.1007653341101892}, {0.0000000000000000, -0.1319268716568682}, {-0.0000000000000000, 0.0000000000000000}, {0.0000000000000000, -0.0619166231573246}, {0.0000000000000000, -0.1191161929559753}, {0.0000000000000000, -0.1319268716568682}, {0.0000000000000000, -0.0716466747027388}, {-0.0000000000000000, 0.0000000000000000}, {0.0000000000000000, -0.0566344491678060}, {0.0000000000000000, -0.1041138447534745}, {0.0000000000000000, -0.1074700120541082}, {-0.0000000000000000, 0.0520569223767372}, {-0.0000000000000000, 0.0000000000000000}, {0.0000000000000000, -0.0660471629375617}, 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diff --git a/source/module_io/input_conv.cpp b/source/module_io/input_conv.cpp
index 41a9f8542a..578b7aa363 100644
--- a/source/module_io/input_conv.cpp
+++ b/source/module_io/input_conv.cpp
@@ -166,19 +166,6 @@ void Input_Conv::Convert()
     //----------------------------------------------------------
     // main parameters / electrons / spin ( 10/16 )
     //----------------------------------------------------------
-    //  suffix
-    if (PARAM.inp.calculation == "md" && PARAM.mdp.md_restart) // md restart  liuyu add 2023-04-12
-    {
-        int istep = 0;
-        double temperature = 0.0;
-        MD_func::current_md_info(GlobalV::MY_RANK, PARAM.globalv.global_readin_dir, istep, temperature);
-        if (PARAM.inp.read_file_dir == "auto")
-        {
-            GlobalV::stru_file = PARAM.globalv.global_stru_dir + "STRU_MD_" + std::to_string(istep);
-        }
-    } else if (PARAM.inp.stru_file != "") {
-        GlobalV::stru_file = PARAM.inp.stru_file;
-    }
 
     ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "pseudo_dir", PARAM.inp.pseudo_dir);
     ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "orbital_dir", PARAM.inp.orbital_dir);
diff --git a/source/module_io/json_output/general_info.cpp b/source/module_io/json_output/general_info.cpp
index ac5146e9a2..6190e880df 100644
--- a/source/module_io/json_output/general_info.cpp
+++ b/source/module_io/json_output/general_info.cpp
@@ -50,7 +50,7 @@ void gen_general_info(const Parameter& param)
     AbacusJson::add_json({"general_info", "omp_num"}, omp_num, false);
     AbacusJson::add_json({"general_info", "pseudo_dir"}, param.inp.pseudo_dir, false);
     AbacusJson::add_json({"general_info", "orbital_dir"}, param.inp.orbital_dir, false);
-    AbacusJson::add_json({"general_info", "stru_file"}, param.inp.stru_file, false);
+    AbacusJson::add_json({"general_info", "stru_file"}, param.globalv.global_in_stru, false);
     AbacusJson::add_json({"general_info", "kpt_file"}, param.inp.kpoint_file, false);
     AbacusJson::add_json({"general_info", "start_time"}, start_time_str, false);
     AbacusJson::add_json({"general_info", "end_time"}, end_time_str, false);
diff --git a/source/module_io/json_output/test/para_json_test.cpp b/source/module_io/json_output/test/para_json_test.cpp
index fef6aae052..b66affc8cc 100644
--- a/source/module_io/json_output/test/para_json_test.cpp
+++ b/source/module_io/json_output/test/para_json_test.cpp
@@ -214,7 +214,7 @@ TEST(AbacusJsonTest, GeneralInfo)
     PARAM.input.device = "cpu";
     PARAM.input.pseudo_dir = "./abacus/test/pseudo_dir";
     PARAM.input.orbital_dir = "./abacus/test/orbital_dir";
-    PARAM.input.stru_file = "./abacus/test/stru_file";
+    PARAM.sys.global_in_stru = "./abacus/test/stru_file";
     PARAM.input.kpoint_file = "./abacus/test/kpoint_file";
     // output the json file
     Json::AbacusJson::doc.Parse("{}");
diff --git a/source/module_io/read_input.cpp b/source/module_io/read_input.cpp
index 0026b44d42..21235eb461 100644
--- a/source/module_io/read_input.cpp
+++ b/source/module_io/read_input.cpp
@@ -304,12 +304,7 @@ void ReadInput::read_txt_input(Parameter& param, const std::string& filename)
         readvalue_item->read_value(*readvalue_item, param);
     }
 
-    // 2) count the number of atom types from STRU file
-    if (this->check_ntype_flag) {
-        check_ntype(param.input.stru_file, param.input.ntype);
-}
-
-    // 3) reset this value when some conditions are met
+    // 2) reset this value when some conditions are met
     //    e.g. if (calulation_type == "nscf") then set "init_chg" to "file".
     for (auto& input_item: this->input_lists)
     {
@@ -320,6 +315,12 @@ void ReadInput::read_txt_input(Parameter& param, const std::string& filename)
     }
     this->set_globalv(param);
 
+    // 3) count the number of atom types from STRU file
+    if (this->check_ntype_flag)
+    {
+        check_ntype(param.globalv.global_in_stru, param.input.ntype);
+    }
+
     // 4) check the value of the parameters
     for (auto& input_item: this->input_lists)
     {
@@ -432,7 +433,7 @@ void ReadInput::check_ntype(const std::string& fn, int& param_ntype)
     if (!ifa)
     {
         GlobalV::ofs_warning << fn;
-        ModuleBase::WARNING_QUIT("ReadInput::check_ntype", "Can not find the file containing atom positions.!");
+        ModuleBase::WARNING_QUIT("ReadInput::check_ntype", "Can not find the file: " + fn);
     }
 
     int ntype_stru = 0;
@@ -476,6 +477,24 @@ void ReadInput::check_ntype(const std::string& fn, int& param_ntype)
 }
 }
 
+int ReadInput::current_md_step(const std::string& file_dir)
+{
+    std::stringstream ssc;
+    ssc << file_dir << "Restart_md.dat";
+    std::ifstream file(ssc.str().c_str());
+
+    if (!file)
+    {
+        ModuleBase::WARNING_QUIT("current_md_step", "no Restart_md.dat");
+    }
+
+    int md_step;
+    file >> md_step;
+    file.close();
+
+    return md_step;
+}
+
 void ReadInput::add_item(const Input_Item& item)
 {
     // only rank 0 read the input file
diff --git a/source/module_io/read_input.h b/source/module_io/read_input.h
index 1120b1ad66..0bd8745ad7 100644
--- a/source/module_io/read_input.h
+++ b/source/module_io/read_input.h
@@ -65,6 +65,13 @@ class ReadInput
      * @param filename output file name
      */
     void write_txt_input(const Parameter& param, const std::string& filename);
+    /**
+     * @brief determine the md step in restart case
+     *
+     * @param file_dir directory of Restart_md.dat
+     * @return md step
+     */
+    int current_md_step(const std::string& file_dir);
     /**
      * @brief count_nype from STRU file
      *
diff --git a/source/module_io/read_set_globalv.cpp b/source/module_io/read_set_globalv.cpp
index 9b0ac2af89..cb8421533d 100644
--- a/source/module_io/read_set_globalv.cpp
+++ b/source/module_io/read_set_globalv.cpp
@@ -1,8 +1,8 @@
-#include "read_input.h"
-#include "read_input_tool.h"
-#include "module_parameter/parameter.h"
 #include "module_base/global_variable.h"
 #include "module_base/tool_quit.h"
+#include "module_parameter/parameter.h"
+#include "read_input.h"
+#include "read_input_tool.h"
 namespace ModuleIO
 {
 void ReadInput::set_globalv(Parameter& para)
@@ -31,6 +31,26 @@ void ReadInput::set_globalv(Parameter& para)
             para.sys.global_readin_dir = para.inp.read_file_dir + '/';
         }
         para.sys.global_readin_dir = to_dir(para.sys.global_readin_dir);
+
+        /// get the stru file for md restart case
+        if (para.inp.calculation == "md" && para.mdp.md_restart)
+        {
+            int istep = current_md_step(para.sys.global_readin_dir);
+
+            if (para.inp.read_file_dir == "auto")
+            {
+                para.sys.global_in_stru = para.sys.global_stru_dir + "STRU_MD_" + std::to_string(istep);
+            }
+            else
+            {
+                para.sys.global_in_stru = para.inp.read_file_dir + "STRU_MD_" + std::to_string(istep);
+            }
+        }
+        else
+        {
+            para.sys.global_in_stru = para.inp.stru_file;
+        }
+
         /// caculate the gamma_only_pw and gamma_only_local
         if (para.input.gamma_only)
         {
diff --git a/source/module_parameter/system_parameter.h b/source/module_parameter/system_parameter.h
index 6c0d48fe28..4d25adabde 100644
--- a/source/module_parameter/system_parameter.h
+++ b/source/module_parameter/system_parameter.h
@@ -36,7 +36,8 @@ struct System_para
                                             ///< for plane wave basis.
     bool gamma_only_local = false;          ///< true if "gamma_only" is true and "lcao"
                                             ///< is true; for local orbitals.
-    std::string global_in_card = "INPUT";   ///< global input directory
+    std::string global_in_card = "INPUT";   ///< input file
+    std::string global_in_stru = "STRU";    ///< stru file
     std::string global_out_dir = "";        ///< global output directory
     std::string global_readin_dir = "";     ///< global readin directory
     std::string global_stru_dir = "";       ///< global structure directory
diff --git a/tests/integrate/120_PW_KP_MD_NVT/STRU b/tests/integrate/120_PW_KP_MD_NVT/STRU
deleted file mode 100644
index 9fd56865d4..0000000000
--- a/tests/integrate/120_PW_KP_MD_NVT/STRU
+++ /dev/null
@@ -1,19 +0,0 @@
-ATOMIC_SPECIES
-Si 1 Si_ONCV_PBE-1.0.upf
-
-LATTICE_CONSTANT
-10.2
-
-LATTICE_VECTORS
-0.5 0.5 0 #latvec1
-0.5 0 0.5 #latvec2
-0 0.5 0.5 #latvec3
-
-ATOMIC_POSITIONS
-Cartesian
-
-Si #label
-0 #magnetism
-2 #number of atoms
-0  0  0  m  1  1  1  v  -0.00016026383234  1.88587389656e-05  4.31519285331e-06
-0.241  0.255  0.250999999999  m  1  1  1  v  0.00016026383234  -1.88587389656e-05  -4.31519285331e-06
diff --git a/tests/integrate/120_PW_KP_MD_NVT/STRU_MD_2 b/tests/integrate/120_PW_KP_MD_NVT/STRU_MD_2
index e918ed59b0..9fd56865d4 100644
--- a/tests/integrate/120_PW_KP_MD_NVT/STRU_MD_2
+++ b/tests/integrate/120_PW_KP_MD_NVT/STRU_MD_2
@@ -1,13 +1,13 @@
 ATOMIC_SPECIES
-Si 1 Si_ONCV_PBE-1.0.upf upf201
+Si 1 Si_ONCV_PBE-1.0.upf
 
 LATTICE_CONSTANT
 10.2
 
 LATTICE_VECTORS
-    0.5000000000     0.5000000000     0.0000000000 #latvec1
-    0.5000000000     0.0000000000     0.5000000000 #latvec2
-    0.0000000000     0.5000000000     0.5000000000 #latvec3
+0.5 0.5 0 #latvec1
+0.5 0 0.5 #latvec2
+0 0.5 0.5 #latvec3
 
 ATOMIC_POSITIONS
 Cartesian
@@ -15,5 +15,5 @@ Cartesian
 Si #label
 0 #magnetism
 2 #number of atoms
-    0.9961377061     0.5017059282     0.5004642243 m  1  1  1 v    -0.0005823336     0.0003037059     0.0000737542
-    0.2448622939     0.2532940718     0.2505357757 m  1  1  1 v     0.0005823336    -0.0003037059    -0.0000737542
+0  0  0  m  1  1  1  v  -0.00016026383234  1.88587389656e-05  4.31519285331e-06
+0.241  0.255  0.250999999999  m  1  1  1  v  0.00016026383234  -1.88587389656e-05  -4.31519285331e-06

From 6212f842ab5b04df53683091191459f56b8f399c Mon Sep 17 00:00:00 2001
From: dzzz2001 <153698752+dzzz2001@users.noreply.github.com>
Date: Tue, 24 Sep 2024 12:42:19 +0800
Subject: [PATCH 3/4] Fix: fix a bug in diago_elpa_native.cpp (#5155)

* fix elpa error

* fix cusolvermp error

* fix an error
---
 source/module_hsolver/diago_cusolvermp.cpp  | 5 ++++-
 source/module_hsolver/diago_elpa_native.cpp | 7 +++++--
 2 files changed, 9 insertions(+), 3 deletions(-)

diff --git a/source/module_hsolver/diago_cusolvermp.cpp b/source/module_hsolver/diago_cusolvermp.cpp
index 615ff8f2bb..84fcdd09ef 100644
--- a/source/module_hsolver/diago_cusolvermp.cpp
+++ b/source/module_hsolver/diago_cusolvermp.cpp
@@ -16,17 +16,20 @@ void DiagoCusolverMP<T>::diag(hamilt::Hamilt<T>* phm_in, psi::Psi<T>& psi, Real*
     phm_in->matrix(h_mat, s_mat);
 
     std::vector<Real> eigen(GlobalV::NLOCAL, 0.0);
+    std::vector<T> eigenvectors(h_mat.row * h_mat.col);
 
     MPI_Comm COMM_DIAG = MPI_COMM_WORLD; // use all processes
     {
         Diag_CusolverMP_gvd<T> es(COMM_DIAG, (const int)h_mat.row, (const int)h_mat.col, (const int*)h_mat.desc);
 
         ModuleBase::timer::tick("DiagoCusolverMP", "Diag_CusolverMP_gvd");
-        es.generalized_eigenvector(h_mat.p, s_mat.p, eigen.data(), psi.get_pointer());
+        es.generalized_eigenvector(h_mat.p, s_mat.p, eigen.data(), eigenvectors.data());
         ModuleBase::timer::tick("DiagoCusolverMP", "Diag_CusolverMP_gvd");
     }
     const int inc = 1;
     BlasConnector::copy(GlobalV::NBANDS, eigen.data(), inc, eigenvalue_in, inc);
+    const int size = psi.get_nbands() * psi.get_nbasis();
+    BlasConnector::copy(size, eigenvectors.data(), inc, psi.get_pointer(), inc);
 }
 template class DiagoCusolverMP<double>;
 template class DiagoCusolverMP<complex>;
diff --git a/source/module_hsolver/diago_elpa_native.cpp b/source/module_hsolver/diago_elpa_native.cpp
index fa73a1d1e0..a532032274 100644
--- a/source/module_hsolver/diago_elpa_native.cpp
+++ b/source/module_hsolver/diago_elpa_native.cpp
@@ -56,7 +56,6 @@ void DiagoElpaNative<T>::diag_pool(hamilt::MatrixBlock<T>& h_mat,
                                    Real* eigenvalue_in,
                                    MPI_Comm& comm)
 {
-    std::vector<Real> eigen(GlobalV::NLOCAL, 0.0);
 
     ModuleBase::timer::tick("DiagoElpaNative", "elpa_solve");
 
@@ -71,6 +70,8 @@ void DiagoElpaNative<T>::diag_pool(hamilt::MatrixBlock<T>& h_mat,
     int nprows, npcols, myprow, mypcol;
 
     Cblacs_gridinfo(cblacs_ctxt, &nprows, &npcols, &myprow, &mypcol);
+    std::vector<Real> eigen(GlobalV::NLOCAL, 0.0);
+    std::vector<T> eigenvectors(narows * nacols);
 
     if (elpa_init(20210430) != ELPA_OK)
     {
@@ -108,7 +109,7 @@ void DiagoElpaNative<T>::diag_pool(hamilt::MatrixBlock<T>& h_mat,
                                   h_mat.p,
                                   s_mat.p,
                                   eigen.data(),
-                                  psi.get_pointer(),
+                                  eigenvectors.data(),
                                   this->DecomposedState,
                                   &success);
     elpa_deallocate(handle, &success);
@@ -128,6 +129,8 @@ void DiagoElpaNative<T>::diag_pool(hamilt::MatrixBlock<T>& h_mat,
 
     const int inc = 1;
     BlasConnector::copy(GlobalV::NBANDS, eigen.data(), inc, eigenvalue_in, inc);
+    const int size = psi.get_nbands() * psi.get_nbasis();
+    BlasConnector::copy(size, eigenvectors.data(), inc, psi.get_pointer(), inc);
 }
 #endif
 

From b083759b86afd16dd05df0c8a45a70f1c736234e Mon Sep 17 00:00:00 2001
From: Haozhi Han <haozhi.han@stu.pku.edu.cn>
Date: Tue, 24 Sep 2024 12:47:02 +0800
Subject: [PATCH 4/4] Refactor: refactor hsolver-lcao func (#5148)

* refactor hsolver-lcao func

* remove useless value in hsolver_lcaopw
---
 source/module_esolver/esolver_ks_lcao.cpp     | 210 ++++++++++--------
 .../module_esolver/esolver_ks_lcao_tddft.cpp  |  82 +++----
 source/module_esolver/lcao_nscf.cpp           |   2 +-
 .../module_deltaspin/cal_mw_from_lambda.cpp   |   2 +-
 source/module_hsolver/hsolver_lcao.cpp        | 173 +++++++--------
 source/module_hsolver/hsolver_lcao.h          |  12 +-
 source/module_hsolver/hsolver_lcaopw.cpp      |   5 -
 source/module_hsolver/hsolver_lcaopw.h        |   6 +-
 source/module_hsolver/hsolver_pw.h            |   3 -
 source/module_hsolver/hsolver_pw_sdft.cpp     |   2 +-
 source/module_hsolver/hsolver_pw_sdft.h       |  20 +-
 source/module_lr/hsolver_lrtd.cpp             |   5 -
 12 files changed, 255 insertions(+), 267 deletions(-)

diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp
index 735ef0dda1..eb8bb63c2c 100644
--- a/source/module_esolver/esolver_ks_lcao.cpp
+++ b/source/module_esolver/esolver_ks_lcao.cpp
@@ -19,8 +19,6 @@
 #include "module_parameter/parameter.h"
 
 //--------------temporary----------------------------
-#include <memory>
-
 #include "module_base/global_function.h"
 #include "module_cell/module_neighbor/sltk_grid_driver.h"
 #include "module_elecstate/module_charge/symmetry_rho.h"
@@ -30,9 +28,11 @@
 #include "module_hamilt_lcao/module_dftu/dftu.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 #include "module_io/print_info.h"
+
+#include <memory>
 #ifdef __EXX
-#include "module_ri/RPA_LRI.h"
 #include "module_io/restart_exx_csr.h"
+#include "module_ri/RPA_LRI.h"
 #endif
 
 #ifdef __DEEPKS
@@ -69,7 +69,7 @@ ESolver_KS_LCAO<TK, TR>::ESolver_KS_LCAO()
     this->basisname = "LCAO";
 #ifdef __EXX
     // 1. currently this initialization must be put in constructor rather than `before_all_runners()`
-    //  because the latter is not reused by ESolver_LCAO_TDDFT, 
+    //  because the latter is not reused by ESolver_LCAO_TDDFT,
     //  which cause the failure of the subsequent procedure reused by ESolver_LCAO_TDDFT
     // 2. always construct but only initialize when if(cal_exx) is true
     //  because some members like two_level_step are used outside if(cal_exx)
@@ -133,8 +133,7 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(const Input_para& inp, UnitCell
         }
 
         // 1.3) Setup k-points according to symmetry.
-        this->kv
-            .set(ucell.symm, PARAM.inp.kpoint_file, PARAM.inp.nspin, ucell.G, ucell.latvec, GlobalV::ofs_running);
+        this->kv.set(ucell.symm, PARAM.inp.kpoint_file, PARAM.inp.nspin, ucell.G, ucell.latvec, GlobalV::ofs_running);
         ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT K-POINTS");
 
         Print_Info::setup_parameters(ucell, this->kv);
@@ -151,26 +150,25 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(const Input_para& inp, UnitCell
     if (this->pelec == nullptr)
     {
         // TK stands for double and complex<double>?
-        this->pelec = new elecstate::ElecStateLCAO<TK>(
-            &(this->chr), // use which parameter?
-            &(this->kv),
-            this->kv.get_nks(),
-            &(this->GG),  // mohan add 2024-04-01
-            &(this->GK),  // mohan add 2024-04-01
-            this->pw_rho,
-            this->pw_big);
+        this->pelec = new elecstate::ElecStateLCAO<TK>(&(this->chr), // use which parameter?
+                                                       &(this->kv),
+                                                       this->kv.get_nks(),
+                                                       &(this->GG), // mohan add 2024-04-01
+                                                       &(this->GK), // mohan add 2024-04-01
+                                                       this->pw_rho,
+                                                       this->pw_big);
     }
 
     // 3) init LCAO basis
     // reading the localized orbitals/projectors
     // construct the interpolation tables.
-    LCAO_domain::init_basis_lcao(this->pv, 
-                                 inp.onsite_radius, 
-								 inp.lcao_ecut,
-								 inp.lcao_dk,
-								 inp.lcao_dr,
-								 inp.lcao_rmax,
-                                 ucell, 
+    LCAO_domain::init_basis_lcao(this->pv,
+                                 inp.onsite_radius,
+                                 inp.lcao_ecut,
+                                 inp.lcao_dk,
+                                 inp.lcao_dr,
+                                 inp.lcao_rmax,
+                                 ucell,
                                  two_center_bundle_,
                                  orb_);
     //------------------init Basis_lcao----------------------
@@ -178,8 +176,7 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(const Input_para& inp, UnitCell
     // 5) initialize density matrix
     // DensityMatrix is allocated here, DMK is also initialized here
     // DMR is not initialized here, it will be constructed in each before_scf
-    dynamic_cast<elecstate::ElecStateLCAO<TK>*>(this->pelec)
-        ->init_DM(&this->kv, &(this->pv), PARAM.inp.nspin);
+    dynamic_cast<elecstate::ElecStateLCAO<TK>*>(this->pelec)->init_DM(&this->kv, &(this->pv), PARAM.inp.nspin);
 
     // this function should be removed outside of the function
     if (PARAM.inp.calculation == "get_S")
@@ -196,22 +193,28 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(const Input_para& inp, UnitCell
 #ifdef __EXX
     // 7) initialize exx
     // PLEASE simplify the Exx_Global interface
-    if (PARAM.inp.calculation == "scf" || PARAM.inp.calculation == "relax"
-        || PARAM.inp.calculation == "cell-relax"
+    if (PARAM.inp.calculation == "scf" || PARAM.inp.calculation == "relax" || PARAM.inp.calculation == "cell-relax"
         || PARAM.inp.calculation == "md")
     {
         if (GlobalC::exx_info.info_global.cal_exx)
         {
             XC_Functional::set_xc_first_loop(ucell);
             // initialize 2-center radial tables for EXX-LRI
-            if (GlobalC::exx_info.info_ri.real_number) { this->exx_lri_double->init(MPI_COMM_WORLD, this->kv, orb_); }
-            else { this->exx_lri_complex->init(MPI_COMM_WORLD, this->kv, orb_); }
+            if (GlobalC::exx_info.info_ri.real_number)
+            {
+                this->exx_lri_double->init(MPI_COMM_WORLD, this->kv, orb_);
+            }
+            else
+            {
+                this->exx_lri_complex->init(MPI_COMM_WORLD, this->kv, orb_);
+            }
         }
     }
 #endif
 
     // 8) initialize DFT+U
-    if (PARAM.inp.dft_plus_u) {
+    if (PARAM.inp.dft_plus_u)
+    {
         GlobalC::dftu.init(ucell, &this->pv, this->kv.get_nks(), orb_);
     }
 
@@ -256,19 +259,19 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(const Input_para& inp, UnitCell
     {
         if (this->kv.get_nks() % GlobalV::KPAR_LCAO != 0)
         {
-            ModuleBase::WARNING("ESolver_KS_LCAO::before_all_runners",
-                                 "nks is not divisible by kpar.");
+            ModuleBase::WARNING("ESolver_KS_LCAO::before_all_runners", "nks is not divisible by kpar.");
             std::cout << "\n%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%"
-                        "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%"
-                        "%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl;
-            std::cout << " Warning: nks (" << this->kv.get_nks() << ") is not divisible by kpar ("
-                      << GlobalV::KPAR_LCAO << ")." << std::endl;
+                         "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%"
+                         "%%%%%%%%%%%%%%%%%%%%%%%%%%"
+                      << std::endl;
+            std::cout << " Warning: nks (" << this->kv.get_nks() << ") is not divisible by kpar (" << GlobalV::KPAR_LCAO
+                      << ")." << std::endl;
             std::cout << " This may lead to poor load balance. It is strongly suggested to" << std::endl;
             std::cout << " set nks to be divisible by kpar, but if this is really what" << std::endl;
             std::cout << " you want, please ignore this warning." << std::endl;
             std::cout << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%"
-                             "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%"
-                             "%%%%%%%%%%%%\n";
+                         "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%"
+                         "%%%%%%%%%%%%\n";
         }
     }
 
@@ -450,25 +453,26 @@ void ESolver_KS_LCAO<TK, TR>::after_all_runners()
     if (PARAM.inp.out_mat_xc)
     {
         ModuleIO::write_Vxc<TK, TR>(PARAM.inp.nspin,
-            GlobalV::NLOCAL,
-            GlobalV::DRANK,
-            &this->pv,
-            *this->psi,
-            GlobalC::ucell,
-            this->sf,
-            *this->pw_rho,
-            *this->pw_rhod,
-            GlobalC::ppcell.vloc,
-            *this->pelec->charge,
-            this->GG,
-            this->GK,
-            this->kv,
-            orb_.cutoffs(),
-            this->pelec->wg,
-            GlobalC::GridD
+                                    GlobalV::NLOCAL,
+                                    GlobalV::DRANK,
+                                    &this->pv,
+                                    *this->psi,
+                                    GlobalC::ucell,
+                                    this->sf,
+                                    *this->pw_rho,
+                                    *this->pw_rhod,
+                                    GlobalC::ppcell.vloc,
+                                    *this->pelec->charge,
+                                    this->GG,
+                                    this->GK,
+                                    this->kv,
+                                    orb_.cutoffs(),
+                                    this->pelec->wg,
+                                    GlobalC::GridD
 #ifdef __EXX
-            , this->exx_lri_double ? &this->exx_lri_double->Hexxs : nullptr
-            , this->exx_lri_complex ? &this->exx_lri_complex->Hexxs : nullptr
+                                    ,
+                                    this->exx_lri_double ? &this->exx_lri_double->Hexxs : nullptr,
+                                    this->exx_lri_complex ? &this->exx_lri_complex->Hexxs : nullptr
 #endif
         );
     }
@@ -476,26 +480,27 @@ void ESolver_KS_LCAO<TK, TR>::after_all_runners()
     if (PARAM.inp.out_eband_terms)
     {
         ModuleIO::write_eband_terms<TK, TR>(PARAM.inp.nspin,
-            GlobalV::NLOCAL,
-            GlobalV::DRANK,
-            &this->pv,
-            *this->psi,
-            GlobalC::ucell,
-            this->sf,
-            *this->pw_rho,
-            *this->pw_rhod,
-            GlobalC::ppcell.vloc,
-            *this->pelec->charge,
-            this->GG,
-            this->GK,
-            this->kv,
-            this->pelec->wg,
-            GlobalC::GridD,
-            orb_.cutoffs(),
-            this->two_center_bundle_
+                                            GlobalV::NLOCAL,
+                                            GlobalV::DRANK,
+                                            &this->pv,
+                                            *this->psi,
+                                            GlobalC::ucell,
+                                            this->sf,
+                                            *this->pw_rho,
+                                            *this->pw_rhod,
+                                            GlobalC::ppcell.vloc,
+                                            *this->pelec->charge,
+                                            this->GG,
+                                            this->GK,
+                                            this->kv,
+                                            this->pelec->wg,
+                                            GlobalC::GridD,
+                                            orb_.cutoffs(),
+                                            this->two_center_bundle_
 #ifdef __EXX
-            , this->exx_lri_double ? &this->exx_lri_double->Hexxs : nullptr
-            , this->exx_lri_complex ? &this->exx_lri_complex->Hexxs : nullptr
+                                            ,
+                                            this->exx_lri_double ? &this->exx_lri_double->Hexxs : nullptr,
+                                            this->exx_lri_complex ? &this->exx_lri_complex->Hexxs : nullptr
 #endif
         );
     }
@@ -503,7 +508,6 @@ void ESolver_KS_LCAO<TK, TR>::after_all_runners()
     ModuleBase::timer::tick("ESolver_KS_LCAO", "after_all_runners");
 }
 
-
 //------------------------------------------------------------------------------
 //! the 10th function of ESolver_KS_LCAO: iter_init
 //! mohan add 2024-05-11
@@ -619,11 +623,15 @@ void ESolver_KS_LCAO<TK, TR>::iter_init(const int istep, const int iter)
     // calculate exact-exchange
     if (GlobalC::exx_info.info_ri.real_number)
     {
-        this->exd->exx_eachiterinit(*dynamic_cast<const elecstate::ElecStateLCAO<TK>*>(this->pelec)->get_DM(), this->kv, iter);
+        this->exd->exx_eachiterinit(*dynamic_cast<const elecstate::ElecStateLCAO<TK>*>(this->pelec)->get_DM(),
+                                    this->kv,
+                                    iter);
     }
     else
     {
-        this->exc->exx_eachiterinit(*dynamic_cast<const elecstate::ElecStateLCAO<TK>*>(this->pelec)->get_DM(), this->kv, iter);
+        this->exc->exx_eachiterinit(*dynamic_cast<const elecstate::ElecStateLCAO<TK>*>(this->pelec)->get_DM(),
+                                    this->kv,
+                                    iter);
     }
 #endif
 
@@ -706,8 +714,7 @@ void ESolver_KS_LCAO<TK, TR>::hamilt2density(int istep, int iter, double ethr)
         this->pelec->f_en.demet = 0.0;
 
         hsolver::HSolverLCAO<TK> hsolver_lcao_obj(&(this->pv), PARAM.inp.ks_solver);
-        hsolver_lcao_obj.solve(this->p_hamilt, this->psi[0], this->pelec, PARAM.inp.ks_solver, false);
-
+        hsolver_lcao_obj.solve(this->p_hamilt, this->psi[0], this->pelec, false);
 
         if (PARAM.inp.out_bandgap)
         {
@@ -818,7 +825,7 @@ void ESolver_KS_LCAO<TK, TR>::update_pot(const int istep, const int iter)
         }
         for (int ik = 0; ik < this->kv.get_nks(); ++ik)
         {
-            if (PARAM.inp.out_mat_hs[0]|| PARAM.inp.deepks_v_delta)
+            if (PARAM.inp.out_mat_hs[0] || PARAM.inp.deepks_v_delta)
             {
                 this->p_hamilt->updateHk(ik);
             }
@@ -858,7 +865,7 @@ void ESolver_KS_LCAO<TK, TR>::update_pot(const int istep, const int iter)
                                        GlobalV::DRANK);
                 }
 #ifdef __DEEPKS
-                if(PARAM.inp.deepks_out_labels && PARAM.inp.deepks_v_delta)
+                if (PARAM.inp.deepks_out_labels && PARAM.inp.deepks_v_delta)
                 {
                     DeePKS_domain::save_h_mat(h_mat.p, this->pv.nloc);
                 }
@@ -880,7 +887,6 @@ void ESolver_KS_LCAO<TK, TR>::update_pot(const int istep, const int iter)
                                 istep);
     }
 
-
     if (!this->conv_elec)
     {
         if (PARAM.inp.nspin == 4)
@@ -945,7 +951,7 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(int& iter)
             Hexxk_save.set_zero_hk();
 
             hamilt::OperatorEXX<hamilt::OperatorLCAO<TK, TR>> opexx_save(&Hexxk_save,
-                                                                         nullptr, 
+                                                                         nullptr,
                                                                          this->kv);
 
             opexx_save.contributeHk(ik);
@@ -975,8 +981,12 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(int& iter)
     {
         // Kerker mixing does not work for the density matrix.
         // In the separate loop case, it can still work in the subsequent inner loops where Hexx(DM) is fixed.
-        // In the non-separate loop case where Hexx(DM) is updated in every iteration of the 2nd loop, it should be closed.
-        if (!GlobalC::exx_info.info_global.separate_loop) { this->p_chgmix->close_kerker_gg0(); }
+        // In the non-separate loop case where Hexx(DM) is updated in every iteration of the 2nd loop, it should be
+        // closed.
+        if (!GlobalC::exx_info.info_global.separate_loop)
+        {
+            this->p_chgmix->close_kerker_gg0();
+        }
         if (GlobalC::exx_info.info_ri.real_number)
         {
             this->conv_elec = this->exd->exx_after_converge(
@@ -1126,12 +1136,16 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(const int istep)
 
 #ifdef __EXX
     // 4) write Hexx matrix for NSCF (see `out_chg` in docs/advanced/input_files/input-main.md)
-    if (GlobalC::exx_info.info_global.cal_exx && PARAM.inp.out_chg[0] && istep % PARAM.inp.out_interval == 0) // Peize Lin add if 2022.11.14
+    if (GlobalC::exx_info.info_global.cal_exx && PARAM.inp.out_chg[0]
+        && istep % PARAM.inp.out_interval == 0) // Peize Lin add if 2022.11.14
     {
         const std::string file_name_exx = PARAM.globalv.global_out_dir + "HexxR" + std::to_string(GlobalV::MY_RANK);
-        if (GlobalC::exx_info.info_ri.real_number) {
+        if (GlobalC::exx_info.info_ri.real_number)
+        {
             ModuleIO::write_Hexxs_csr(file_name_exx, GlobalC::ucell, this->exd->get_Hexxs());
-        } else {
+        }
+        else
+        {
             ModuleIO::write_Hexxs_csr(file_name_exx, GlobalC::ucell, this->exc->get_Hexxs());
         }
     }
@@ -1222,9 +1236,9 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(const int istep)
 
     // 15) write spin constrian MW?
     // spin constrain calculations, added by Tianqi Zhao.
-    if (PARAM.inp.sc_mag_switch) {
-        SpinConstrain<TK, base_device::DEVICE_CPU>& sc
-            = SpinConstrain<TK, base_device::DEVICE_CPU>::getScInstance();
+    if (PARAM.inp.sc_mag_switch)
+    {
+        SpinConstrain<TK, base_device::DEVICE_CPU>& sc = SpinConstrain<TK, base_device::DEVICE_CPU>::getScInstance();
         sc.cal_MW(istep, true);
         sc.print_Mag_Force();
     }
@@ -1254,14 +1268,14 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(const int istep)
     {
         hamilt::HS_Matrix_K<TK> hsk(&pv, true);
         hamilt::HContainer<TR> hR(&pv);
-        hamilt::Operator<TK>* ekinetic = 
-            new hamilt::EkineticNew<hamilt::OperatorLCAO<TK, TR>>(&hsk,
-                                                                  this->kv.kvec_d,
-                                                                  &hR,
-                                                                  &GlobalC::ucell,
-                                                                  orb_.cutoffs(),
-                                                                  &GlobalC::GridD,
-                                                                  two_center_bundle_.kinetic_orb.get());
+        hamilt::Operator<TK>* ekinetic
+            = new hamilt::EkineticNew<hamilt::OperatorLCAO<TK, TR>>(&hsk,
+                                                                    this->kv.kvec_d,
+                                                                    &hR,
+                                                                    &GlobalC::ucell,
+                                                                    orb_.cutoffs(),
+                                                                    &GlobalC::GridD,
+                                                                    two_center_bundle_.kinetic_orb.get());
 
         const int nspin_k = (PARAM.inp.nspin == 2 ? 2 : 1);
         for (int ik = 0; ik < this->kv.get_nks() / nspin_k; ++ik)
diff --git a/source/module_esolver/esolver_ks_lcao_tddft.cpp b/source/module_esolver/esolver_ks_lcao_tddft.cpp
index 17d36bc46d..c1bf644d52 100644
--- a/source/module_esolver/esolver_ks_lcao_tddft.cpp
+++ b/source/module_esolver/esolver_ks_lcao_tddft.cpp
@@ -11,8 +11,8 @@
 //--------------temporary----------------------------
 #include "module_base/blas_connector.h"
 #include "module_base/global_function.h"
-#include "module_base/scalapack_connector.h"
 #include "module_base/lapack_connector.h"
+#include "module_base/scalapack_connector.h"
 #include "module_elecstate/module_charge/symmetry_rho.h"
 #include "module_elecstate/occupy.h"
 #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h" // need divide_HS_in_frag
@@ -73,34 +73,34 @@ void ESolver_KS_LCAO_TDDFT::before_all_runners(const Input_para& inp, UnitCell&
     GlobalC::ppcell.init_vloc(GlobalC::ppcell.vloc, pw_rho);
 
     // 3) initialize the electronic states for TDDFT
-    if (this->pelec == nullptr) {
-        this->pelec = new elecstate::ElecStateLCAO_TDDFT(
-            &this->chr,
-            &kv,
-            kv.get_nks(),
-            &this->GK, // mohan add 2024-04-01
-            this->pw_rho,
-            pw_big);
+    if (this->pelec == nullptr)
+    {
+        this->pelec = new elecstate::ElecStateLCAO_TDDFT(&this->chr,
+                                                         &kv,
+                                                         kv.get_nks(),
+                                                         &this->GK, // mohan add 2024-04-01
+                                                         this->pw_rho,
+                                                         pw_big);
     }
 
     // 4) read the local orbitals and construct the interpolation tables.
     // initialize the pv
-    LCAO_domain::init_basis_lcao(this->pv, 
-                                 inp.onsite_radius, 
-								 inp.lcao_ecut,
-								 inp.lcao_dk,
-								 inp.lcao_dr,
-								 inp.lcao_rmax,
-                                 ucell, 
+    LCAO_domain::init_basis_lcao(this->pv,
+                                 inp.onsite_radius,
+                                 inp.lcao_ecut,
+                                 inp.lcao_dk,
+                                 inp.lcao_dr,
+                                 inp.lcao_rmax,
+                                 ucell,
                                  two_center_bundle_,
                                  orb_);
 
     // 5) allocate H and S matrices according to computational resources
     LCAO_domain::divide_HS_in_frag(PARAM.globalv.gamma_only_local, this->pv, kv.get_nks(), orb_);
 
-
     // 6) initialize Density Matrix
-    dynamic_cast<elecstate::ElecStateLCAO<std::complex<double>>*>(this->pelec)->init_DM(&kv, &this->pv, PARAM.inp.nspin);
+    dynamic_cast<elecstate::ElecStateLCAO<std::complex<double>>*>(this->pelec)
+        ->init_DM(&kv, &this->pv, PARAM.inp.nspin);
 
     // 8) initialize the charge density
     this->pelec->charge->allocate(PARAM.inp.nspin);
@@ -169,7 +169,7 @@ void ESolver_KS_LCAO_TDDFT::hamilt2density(const int istep, const int iter, cons
         if (this->psi != nullptr)
         {
             hsolver::HSolverLCAO<std::complex<double>> hsolver_lcao_obj(&this->pv, PARAM.inp.ks_solver);
-            hsolver_lcao_obj.solve(this->p_hamilt, this->psi[0], this->pelec_td, PARAM.inp.ks_solver, false);
+            hsolver_lcao_obj.solve(this->p_hamilt, this->psi[0], this->pelec_td, false);
         }
     }
     // else
@@ -255,28 +255,28 @@ void ESolver_KS_LCAO_TDDFT::update_pot(const int istep, const int iter)
                 if (PARAM.inp.out_mat_hs[0])
                 {
                     ModuleIO::save_mat(istep,
-                        h_mat.p,
-                        GlobalV::NLOCAL,
-                        bit,
-                        PARAM.inp.out_mat_hs[1],
-                        1,
-                        PARAM.inp.out_app_flag,
-                        "H",
-                        "data-" + std::to_string(ik),
-                        this->pv,
-                        GlobalV::DRANK);
+                                       h_mat.p,
+                                       GlobalV::NLOCAL,
+                                       bit,
+                                       PARAM.inp.out_mat_hs[1],
+                                       1,
+                                       PARAM.inp.out_app_flag,
+                                       "H",
+                                       "data-" + std::to_string(ik),
+                                       this->pv,
+                                       GlobalV::DRANK);
 
                     ModuleIO::save_mat(istep,
-                        s_mat.p,
-                        GlobalV::NLOCAL,
-                        bit,
-                        PARAM.inp.out_mat_hs[1],
-                        1,
-                        PARAM.inp.out_app_flag,
-                        "S",
-                        "data-" + std::to_string(ik),
-                        this->pv,
-                        GlobalV::DRANK);
+                                       s_mat.p,
+                                       GlobalV::NLOCAL,
+                                       bit,
+                                       PARAM.inp.out_mat_hs[1],
+                                       1,
+                                       PARAM.inp.out_app_flag,
+                                       "S",
+                                       "data-" + std::to_string(ik),
+                                       this->pv,
+                                       GlobalV::DRANK);
                 }
             }
         }
@@ -416,8 +416,8 @@ void ESolver_KS_LCAO_TDDFT::after_scf(const int istep)
     }
     if (TD_Velocity::out_current == true)
     {
-        elecstate::DensityMatrix<std::complex<double>, double>* tmp_DM = 
-        dynamic_cast<elecstate::ElecStateLCAO<std::complex<double>>*>(this->pelec)->get_DM();
+        elecstate::DensityMatrix<std::complex<double>, double>* tmp_DM
+            = dynamic_cast<elecstate::ElecStateLCAO<std::complex<double>>*>(this->pelec)->get_DM();
 
         ModuleIO::write_current(istep,
                                 this->psi,
diff --git a/source/module_esolver/lcao_nscf.cpp b/source/module_esolver/lcao_nscf.cpp
index 7904c0d6ea..56a3414696 100644
--- a/source/module_esolver/lcao_nscf.cpp
+++ b/source/module_esolver/lcao_nscf.cpp
@@ -53,7 +53,7 @@ void ESolver_KS_LCAO<TK, TR>::nscf() {
     // istep becomes istep-1, this should be fixed in future
     int istep = 0;
     hsolver::HSolverLCAO<TK> hsolver_lcao_obj(&(this->pv), PARAM.inp.ks_solver);
-    hsolver_lcao_obj.solve(this->p_hamilt, this->psi[0], this->pelec, PARAM.inp.ks_solver, true);
+    hsolver_lcao_obj.solve(this->p_hamilt, this->psi[0], this->pelec, true);
 
     time_t time_finish = std::time(nullptr);
     ModuleBase::GlobalFunc::OUT_TIME("cal_bands", time_start, time_finish);
diff --git a/source/module_hamilt_lcao/module_deltaspin/cal_mw_from_lambda.cpp b/source/module_hamilt_lcao/module_deltaspin/cal_mw_from_lambda.cpp
index 4c5d5ab535..bda9ce7ebd 100644
--- a/source/module_hamilt_lcao/module_deltaspin/cal_mw_from_lambda.cpp
+++ b/source/module_hamilt_lcao/module_deltaspin/cal_mw_from_lambda.cpp
@@ -13,7 +13,7 @@ void SpinConstrain<std::complex<double>, base_device::DEVICE_CPU>::cal_mw_from_l
 
     // diagonalization without update charge
     hsolver::HSolverLCAO<std::complex<double>> hsolver_lcao_obj(this->ParaV, this->KS_SOLVER);
-    hsolver_lcao_obj.solve(this->p_hamilt, this->psi[0], this->pelec, this->KS_SOLVER, true);
+    hsolver_lcao_obj.solve(this->p_hamilt, this->psi[0], this->pelec, true);
 
     elecstate::ElecStateLCAO<std::complex<double>>* pelec_lcao
         = dynamic_cast<elecstate::ElecStateLCAO<std::complex<double>>*>(this->pelec);
diff --git a/source/module_hsolver/hsolver_lcao.cpp b/source/module_hsolver/hsolver_lcao.cpp
index 833a26fe18..e312e3be96 100644
--- a/source/module_hsolver/hsolver_lcao.cpp
+++ b/source/module_hsolver/hsolver_lcao.cpp
@@ -1,64 +1,64 @@
 #include "hsolver_lcao.h"
 
-#include "module_parameter/parameter.h"
-#include "diago_cg.h"
-
 #ifdef __MPI
 #include "diago_scalapack.h"
 #else
 #include "diago_lapack.h"
 #endif
 
-#include "module_base/timer.h"
-#include "module_hsolver/diago_iter_assist.h"
-#include "module_hsolver/kernels/math_kernel_op.h"
-#include "module_io/write_HS.h"
-
-#include "module_base/global_variable.h"
-
-#include <ATen/core/tensor.h>
-#include <ATen/core/tensor_map.h>
-#include <ATen/core/tensor_types.h>
 #ifdef __CUSOLVERMP
 #include "diago_cusolvermp.h"
-#endif // __CUSOLVERMP
+#endif
+
 #ifdef __ELPA
 #include "diago_elpa.h"
 #include "diago_elpa_native.h"
 #endif
+
 #ifdef __CUDA
 #include "diago_cusolver.h"
 #endif
+
 #ifdef __PEXSI
 #include "diago_pexsi.h"
 #include "module_elecstate/elecstate_lcao.h"
 #endif
 
+#include "diago_cg.h"
+#include "module_base/global_variable.h"
+#include "module_base/memory.h"
 #include "module_base/scalapack_connector.h"
+#include "module_base/timer.h"
+#include "module_hsolver/diago_iter_assist.h"
+#include "module_hsolver/kernels/math_kernel_op.h"
 #include "module_hsolver/parallel_k2d.h"
-#include "module_base/memory.h"
+#include "module_io/write_HS.h"
+#include "module_parameter/parameter.h"
 
+#include <ATen/core/tensor.h>
+#include <ATen/core/tensor_map.h>
+#include <ATen/core/tensor_types.h>
 #include <unistd.h>
 
-namespace hsolver {
+namespace hsolver
+{
 
 template <typename T, typename Device>
 void HSolverLCAO<T, Device>::solve(hamilt::Hamilt<T>* pHamilt,
                                    psi::Psi<T>& psi,
                                    elecstate::ElecState* pes,
-                                   const std::string method_in,
                                    const bool skip_charge)
 {
     ModuleBase::TITLE("HSolverLCAO", "solve");
     ModuleBase::timer::tick("HSolverLCAO", "solve");
-    // select the method of diagonalization
-    this->method = method_in;
 
 #ifdef __PEXSI // other purification methods should follow this routine
+    // Zhang Xiaoyang :  Please modify Pesxi usage later
     if (this->method == "pexsi")
     {
         DiagoPexsi<T> pe(ParaV);
-        for (int ik = 0; ik < psi.get_nk(); ++ik) {
+        for (int ik = 0; ik < psi.get_nk(); ++ik)
+        {
             /// update H(k) for each k point
             pHamilt->updateHk(ik);
             psi.fix_k(ik);
@@ -74,21 +74,21 @@ void HSolverLCAO<T, Device>::solve(hamilt::Hamilt<T>* pHamilt,
     }
 #endif
 
-    // Zhang Xiaoyang :  Please modify Pesxi usage later
     if (this->method == "cg_in_lcao")
     {
         this->precondition_lcao.resize(psi.get_nbasis());
 
         using Real = typename GetTypeReal<T>::type;
         // set precondition
-        for (size_t i = 0; i < precondition_lcao.size(); i++) {
+        for (size_t i = 0; i < precondition_lcao.size(); i++)
+        {
             precondition_lcao[i] = 1.0;
         }
     }
 
 #ifdef __MPI
-    if (GlobalV::KPAR_LCAO > 1 &&
-        (this->method == "genelpa" || this->method == "elpa" || this->method == "scalapack_gvx"))
+    if (GlobalV::KPAR_LCAO > 1
+        && (this->method == "genelpa" || this->method == "elpa" || this->method == "scalapack_gvx"))
     {
         this->parakSolve(pHamilt, psi, pes, GlobalV::KPAR_LCAO);
     }
@@ -96,7 +96,8 @@ void HSolverLCAO<T, Device>::solve(hamilt::Hamilt<T>* pHamilt,
 #endif
     {
         /// Loop over k points for solve Hamiltonian to charge density
-        for (int ik = 0; ik < psi.get_nk(); ++ik) {
+        for (int ik = 0; ik < psi.get_nk(); ++ik)
+        {
             /// update H(k) for each k point
             pHamilt->updateHk(ik);
 
@@ -107,28 +108,18 @@ void HSolverLCAO<T, Device>::solve(hamilt::Hamilt<T>* pHamilt,
         }
     }
 
-    if (this->method == "cg_in_lcao") {
-        this->is_first_scf = false;
-    }
-
-    if (this->method != "genelpa" && this->method != "elpa" && this->method != "scalapack_gvx" && this->method != "lapack"
-        && this->method != "cusolver" && this->method != "cusolvermp" && this->method != "cg_in_lcao"
-        && this->method != "pexsi")
+    if (skip_charge) // used in nscf calculation
     {
-        //delete this->pdiagh;
-        //this->pdiagh = nullptr;
+        ModuleBase::timer::tick("HSolverLCAO", "solve");
     }
-
-    // used in nscf calculation
-    if (skip_charge) {
+    else // used in scf calculation
+    {
+        // calculate charge by psi
+        pes->psiToRho(psi);
         ModuleBase::timer::tick("HSolverLCAO", "solve");
-        return;
     }
 
-    // calculate charge by psi
-    // called in scf calculation
-    pes->psiToRho(psi);
-    ModuleBase::timer::tick("HSolverLCAO", "solve");
+    return;
 }
 
 template <typename T, typename Device>
@@ -187,11 +178,11 @@ void HSolverLCAO<T, Device>::hamiltSolvePsiK(hamilt::Hamilt<T>* hm, psi::Psi<T>&
         using ct_Device = typename ct::PsiToContainer<base_device::DEVICE_CPU>::type;
 
         auto subspace_func = [](const ct::Tensor& psi_in, ct::Tensor& psi_out) {
-                // psi_in should be a 2D tensor:
-                // psi_in.shape() = [nbands, nbasis]
-                const auto ndim = psi_in.shape().ndim();
-                REQUIRES_OK(ndim == 2, "dims of psi_in should be less than or equal to 2");
-            };
+            // psi_in should be a 2D tensor:
+            // psi_in.shape() = [nbands, nbasis]
+            const auto ndim = psi_in.shape().ndim();
+            REQUIRES_OK(ndim == 2, "dims of psi_in should be less than or equal to 2");
+        };
 
         DiagoCG<T, Device> cg(PARAM.inp.basis_type,
                               PARAM.inp.calculation,
@@ -268,17 +259,17 @@ void HSolverLCAO<T, Device>::hamiltSolvePsiK(hamilt::Hamilt<T>* hm, psi::Psi<T>&
             ModuleBase::timer::tick("DiagoCG_New", "spsi_func");
         };
 
-        if (this->is_first_scf)
+        // if (this->is_first_scf)
+        // {
+        for (size_t i = 0; i < psi.get_nbands(); i++)
         {
-            for (size_t i = 0; i < psi.get_nbands(); i++)
+            for (size_t j = 0; j < psi.get_nbasis(); j++)
             {
-                for (size_t j = 0; j < psi.get_nbasis(); j++)
-                {
-                    psi(i, j) = *zero_;
-                }
-                psi(i, i) = *one_;
+                psi(i, j) = *zero_;
             }
+            psi(i, i) = *one_;
         }
+        // }
 
         auto psi_tensor = ct::TensorMap(psi.get_pointer(),
                                         ct::DataTypeToEnum<T>::value,
@@ -308,9 +299,9 @@ void HSolverLCAO<T, Device>::hamiltSolvePsiK(hamilt::Hamilt<T>* hm, psi::Psi<T>&
 
 template <typename T, typename Device>
 void HSolverLCAO<T, Device>::parakSolve(hamilt::Hamilt<T>* pHamilt,
-                                   psi::Psi<T>& psi,
-                                   elecstate::ElecState* pes,
-                                   int kpar)
+                                        psi::Psi<T>& psi,
+                                        elecstate::ElecState* pes,
+                                        int kpar)
 {
 #ifdef __MPI
     ModuleBase::timer::tick("HSolverLCAO", "parakSolve");
@@ -320,32 +311,33 @@ void HSolverLCAO<T, Device>::parakSolve(hamilt::Hamilt<T>* pHamilt,
     int nks = psi.get_nk();
     int nrow = this->ParaV->get_global_row_size();
     int nb2d = this->ParaV->get_block_size();
-    k2d.set_para_env(psi.get_nk(),
-                     nrow,
-                     nb2d,
-                     GlobalV::NPROC,
-                     GlobalV::MY_RANK,
-                     PARAM.inp.nspin);
+    k2d.set_para_env(psi.get_nk(), nrow, nb2d, GlobalV::NPROC, GlobalV::MY_RANK, PARAM.inp.nspin);
     /// set psi_pool
     const int zero = 0;
-    int ncol_bands_pool = numroc_(&(nbands), &(nb2d), &(k2d.get_p2D_pool()->coord[1]), &zero, &(k2d.get_p2D_pool()->dim1));
+    int ncol_bands_pool
+        = numroc_(&(nbands), &(nb2d), &(k2d.get_p2D_pool()->coord[1]), &zero, &(k2d.get_p2D_pool()->dim1));
     /// Loop over k points for solve Hamiltonian to charge density
     for (int ik = 0; ik < k2d.get_pKpoints()->get_max_nks_pool(); ++ik)
     {
         // if nks is not equal to the number of k points in the pool
         std::vector<int> ik_kpar;
         int ik_avail = 0;
-        for (int i = 0; i < k2d.get_kpar(); i++) {
-            if (ik + k2d.get_pKpoints()->startk_pool[i] < nks && ik < k2d.get_pKpoints()->nks_pool[i]) {
+        for (int i = 0; i < k2d.get_kpar(); i++)
+        {
+            if (ik + k2d.get_pKpoints()->startk_pool[i] < nks && ik < k2d.get_pKpoints()->nks_pool[i])
+            {
                 ik_avail++;
             }
         }
-        if (ik_avail == 0) {
-            ModuleBase::WARNING_QUIT("HSolverLCAO::solve",
-                                     "ik_avail is 0!");
-        } else {
+        if (ik_avail == 0)
+        {
+            ModuleBase::WARNING_QUIT("HSolverLCAO::solve", "ik_avail is 0!");
+        }
+        else
+        {
             ik_kpar.resize(ik_avail);
-            for (int i = 0; i < ik_avail; i++) {
+            for (int i = 0; i < ik_avail; i++)
+            {
                 ik_kpar[i] = ik + k2d.get_pKpoints()->startk_pool[i];
             }
         }
@@ -359,31 +351,35 @@ void HSolverLCAO<T, Device>::parakSolve(hamilt::Hamilt<T>* pHamilt,
             /// local psi in pool
             psi_pool.fix_k(0);
             hamilt::MatrixBlock<T> hk_pool = hamilt::MatrixBlock<T>{k2d.hk_pool.data(),
-                (size_t)k2d.get_p2D_pool()->get_row_size(), (size_t)k2d.get_p2D_pool()->get_col_size(), k2d.get_p2D_pool()->desc};
+                                                                    (size_t)k2d.get_p2D_pool()->get_row_size(),
+                                                                    (size_t)k2d.get_p2D_pool()->get_col_size(),
+                                                                    k2d.get_p2D_pool()->desc};
             hamilt::MatrixBlock<T> sk_pool = hamilt::MatrixBlock<T>{k2d.sk_pool.data(),
-                (size_t)k2d.get_p2D_pool()->get_row_size(), (size_t)k2d.get_p2D_pool()->get_col_size(), k2d.get_p2D_pool()->desc};
+                                                                    (size_t)k2d.get_p2D_pool()->get_row_size(),
+                                                                    (size_t)k2d.get_p2D_pool()->get_col_size(),
+                                                                    k2d.get_p2D_pool()->desc};
             /// solve eigenvector and eigenvalue for H(k)
             if (this->method == "scalapack_gvx")
             {
                 DiagoScalapack<T> sa;
-                sa.diag_pool(hk_pool, sk_pool, psi_pool,&(pes->ekb(ik_global, 0)), k2d.POOL_WORLD_K2D);
+                sa.diag_pool(hk_pool, sk_pool, psi_pool, &(pes->ekb(ik_global, 0)), k2d.POOL_WORLD_K2D);
             }
 #ifdef __ELPA
             else if (this->method == "genelpa")
             {
                 DiagoElpa<T> el;
-                el.diag_pool(hk_pool, sk_pool, psi_pool,&(pes->ekb(ik_global, 0)), k2d.POOL_WORLD_K2D);
+                el.diag_pool(hk_pool, sk_pool, psi_pool, &(pes->ekb(ik_global, 0)), k2d.POOL_WORLD_K2D);
             }
             else if (this->method == "elpa")
             {
                 DiagoElpaNative<T> el;
-                el.diag_pool(hk_pool, sk_pool, psi_pool,&(pes->ekb(ik_global, 0)), k2d.POOL_WORLD_K2D);
+                el.diag_pool(hk_pool, sk_pool, psi_pool, &(pes->ekb(ik_global, 0)), k2d.POOL_WORLD_K2D);
             }
 #endif
             else
             {
                 ModuleBase::WARNING_QUIT("HSolverLCAO::solve",
-                                 "This method of DiagH for k-parallelism diagnolization is not supported!");
+                                         "This method of DiagH for k-parallelism diagnolization is not supported!");
             }
         }
         MPI_Barrier(MPI_COMM_WORLD);
@@ -394,21 +390,22 @@ void HSolverLCAO<T, Device>::parakSolve(hamilt::Hamilt<T>* pHamilt,
             MPI_Bcast(&(pes->ekb(ik_kpar[ipool], 0)), nbands, MPI_DOUBLE, source, MPI_COMM_WORLD);
             int desc_pool[9];
             std::copy(k2d.get_p2D_pool()->desc, k2d.get_p2D_pool()->desc + 9, desc_pool);
-            if (k2d.get_my_pool() != ipool) {
+            if (k2d.get_my_pool() != ipool)
+            {
                 desc_pool[1] = -1;
             }
             psi.fix_k(ik_kpar[ipool]);
             Cpxgemr2d(nrow,
-                    nbands,
-                    psi_pool.get_pointer(),
-                    1,
-                    1,
-                    desc_pool,
-                    psi.get_pointer(),
-                    1,
-                    1,
-                    k2d.get_p2D_global()->desc,
-                    k2d.get_p2D_global()->blacs_ctxt);
+                      nbands,
+                      psi_pool.get_pointer(),
+                      1,
+                      1,
+                      desc_pool,
+                      psi.get_pointer(),
+                      1,
+                      1,
+                      k2d.get_p2D_global()->desc,
+                      k2d.get_p2D_global()->blacs_ctxt);
         }
         MPI_Barrier(MPI_COMM_WORLD);
         ModuleBase::timer::tick("HSolverLCAO", "collect_psi");
diff --git a/source/module_hsolver/hsolver_lcao.h b/source/module_hsolver/hsolver_lcao.h
index 8dbb3e52f8..c2b0c92024 100644
--- a/source/module_hsolver/hsolver_lcao.h
+++ b/source/module_hsolver/hsolver_lcao.h
@@ -16,24 +16,20 @@ class HSolverLCAO
     void solve(hamilt::Hamilt<T>* pHamilt,
                psi::Psi<T>& psi,
                elecstate::ElecState* pes,
-               const std::string method_in,
                const bool skip_charge);
 
   private:
     void hamiltSolvePsiK(hamilt::Hamilt<T>* hm, psi::Psi<T>& psi, double* eigenvalue);
 
-    const Parallel_Orbitals* ParaV;
-
     void parakSolve(hamilt::Hamilt<T>* pHamilt, psi::Psi<T>& psi, elecstate::ElecState* pes, int kpar);
 
-    bool is_first_scf = true;
+    const Parallel_Orbitals* ParaV;
+    
+    const std::string method;
 
+    // for cg_in_lcao
     using Real = typename GetTypeReal<T>::type;
     std::vector<Real> precondition_lcao;
-
-    DiagH<T, Device>* pdiagh = nullptr; // for single Hamiltonian matrix diagonal solver
-
-    std::string method = "none";
 };
 
 } // namespace hsolver
diff --git a/source/module_hsolver/hsolver_lcaopw.cpp b/source/module_hsolver/hsolver_lcaopw.cpp
index c1261ff695..6782df33b7 100644
--- a/source/module_hsolver/hsolver_lcaopw.cpp
+++ b/source/module_hsolver/hsolver_lcaopw.cpp
@@ -193,11 +193,6 @@ void HSolverLIP<T>::paw_func_after_kloop(psi::Psi<T>& psi, elecstate::ElecState*
 }
 #endif
 
-template <typename T>
-HSolverLIP<T>::HSolverLIP(ModulePW::PW_Basis_K* wfc_basis_in)
-{
-    this->wfc_basis = wfc_basis_in;
-}
 
 /*
     lcao_in_pw
diff --git a/source/module_hsolver/hsolver_lcaopw.h b/source/module_hsolver/hsolver_lcaopw.h
index 1694e6c62b..fd82e7b8eb 100644
--- a/source/module_hsolver/hsolver_lcaopw.h
+++ b/source/module_hsolver/hsolver_lcaopw.h
@@ -18,7 +18,7 @@ class HSolverLIP
     using Real = typename GetTypeReal<T>::type;
 
   public:
-    HSolverLIP(ModulePW::PW_Basis_K* wfc_basis_in);
+    HSolverLIP(ModulePW::PW_Basis_K* wfc_basis_in) : wfc_basis(wfc_basis_in) {};
 
     /// @brief solve function for lcao_in_pw
     /// @param pHamilt interface to hamilt
@@ -33,9 +33,7 @@ class HSolverLIP
                const bool skip_charge);
 
   private:
-    ModulePW::PW_Basis_K* wfc_basis = nullptr;
-
-    std::vector<Real> eigenvalues;
+    ModulePW::PW_Basis_K* wfc_basis;
 
 #ifdef USE_PAW
     void paw_func_in_kloop(const int ik);
diff --git a/source/module_hsolver/hsolver_pw.h b/source/module_hsolver/hsolver_pw.h
index e4b220fbc1..62bbc5120b 100644
--- a/source/module_hsolver/hsolver_pw.h
+++ b/source/module_hsolver/hsolver_pw.h
@@ -21,20 +21,17 @@ class HSolverPW
   public:
     HSolverPW(ModulePW::PW_Basis_K* wfc_basis_in,
               wavefunc* pwf_in,
-              
               const std::string calculation_type_in,
               const std::string basis_type_in,
               const std::string method_in,
               const bool use_paw_in,
               const bool use_uspp_in,
               const int nspin_in,
-              
               const int scf_iter_in,
               const int diag_iter_max_in,
               const double diag_thr_in,
               const bool need_subspace_in,
               const bool initialed_psi_in)
-              
         : wfc_basis(wfc_basis_in), pwf(pwf_in),
           calculation_type(calculation_type_in), basis_type(basis_type_in), method(method_in), 
           use_paw(use_paw_in), use_uspp(use_uspp_in), nspin(nspin_in),
diff --git a/source/module_hsolver/hsolver_pw_sdft.cpp b/source/module_hsolver/hsolver_pw_sdft.cpp
index 0f15879bb1..4f4c858cf4 100644
--- a/source/module_hsolver/hsolver_pw_sdft.cpp
+++ b/source/module_hsolver/hsolver_pw_sdft.cpp
@@ -64,7 +64,7 @@ void HSolverPW_SDFT::solve(hamilt::Hamilt<std::complex<double>>* pHamilt,
     }
 
     this->output_iterInfo();
-    
+
     for (int ik = 0; ik < nks; ik++)
     {
         // init k
diff --git a/source/module_hsolver/hsolver_pw_sdft.h b/source/module_hsolver/hsolver_pw_sdft.h
index aa342b03e1..144a508985 100644
--- a/source/module_hsolver/hsolver_pw_sdft.h
+++ b/source/module_hsolver/hsolver_pw_sdft.h
@@ -12,21 +12,17 @@ class HSolverPW_SDFT : public HSolverPW<std::complex<double>>
                    wavefunc* pwf_in,
                    Stochastic_WF& stowf,
                    StoChe<double>& stoche,
-
                    const std::string calculation_type_in,
                    const std::string basis_type_in,
                    const std::string method_in,
                    const bool use_paw_in,
                    const bool use_uspp_in,
                    const int nspin_in,
-
                    const int scf_iter_in,
                    const int diag_iter_max_in,
                    const double diag_thr_in,
-
                    const bool need_subspace_in,
                    const bool initialed_psi_in)
-                   
         : HSolverPW(wfc_basis_in,
                     pwf_in,
                     calculation_type_in,
@@ -44,14 +40,14 @@ class HSolverPW_SDFT : public HSolverPW<std::complex<double>>
         stoiter.init(pkv, wfc_basis_in, stowf, stoche);
     }
 
-    virtual void solve(hamilt::Hamilt<std::complex<double>>* pHamilt,
-                       psi::Psi<std::complex<double>>& psi,
-                       elecstate::ElecState* pes,
-                       ModulePW::PW_Basis_K* wfc_basis,
-                       Stochastic_WF& stowf,
-                       const int istep,
-                       const int iter,
-                       const bool skip_charge);
+    void solve(hamilt::Hamilt<std::complex<double>>* pHamilt,
+               psi::Psi<std::complex<double>>& psi,
+               elecstate::ElecState* pes,
+               ModulePW::PW_Basis_K* wfc_basis,
+               Stochastic_WF& stowf,
+               const int istep,
+               const int iter,
+               const bool skip_charge);
 
     Stochastic_Iter stoiter;
 };
diff --git a/source/module_lr/hsolver_lrtd.cpp b/source/module_lr/hsolver_lrtd.cpp
index 638ae6e807..0cc95fb8f6 100644
--- a/source/module_lr/hsolver_lrtd.cpp
+++ b/source/module_lr/hsolver_lrtd.cpp
@@ -156,11 +156,6 @@ namespace LR
                         std::vector<bool>(psi_k1_dav.get_nbands(), true),
                         false /*scf*/));
             }
-            // else if (this->method == "cg")
-            // {
-            //     this->pdiagh = new DiagoCG<T, Device>(precondition.data());
-            //     this->pdiagh->method = this->method;
-            // }
             else {throw std::runtime_error("HSolverLR::solve: method not implemented");}
         }