From 97d9ae9d0005dda85b7dde4e2bc6c1775d6bea44 Mon Sep 17 00:00:00 2001
From: dyzheng <zhengdy@bjaisi.com>
Date: Fri, 18 Oct 2024 18:01:31 +0800
Subject: [PATCH] Fix: get_pointer(int) in Psi

---
 source/module_hamilt_lcao/module_deltaspin/cal_mw.cpp | 6 ++++--
 source/module_psi/psi.cpp                             | 3 +--
 2 files changed, 5 insertions(+), 4 deletions(-)

diff --git a/source/module_hamilt_lcao/module_deltaspin/cal_mw.cpp b/source/module_hamilt_lcao/module_deltaspin/cal_mw.cpp
index 3feb7663a7..a8ebe2d837 100644
--- a/source/module_hamilt_lcao/module_deltaspin/cal_mw.cpp
+++ b/source/module_hamilt_lcao/module_deltaspin/cal_mw.cpp
@@ -132,7 +132,8 @@ void SpinConstrain<std::complex<double>>::cal_Mi_pw()
         const int npol = psi_t->npol;
         for(int ik = 0; ik < nks; ik++)
         {
-            psi_pointer = psi_t->get_pointer(ik);
+            psi_t->fix_k(ik);
+            psi_pointer = psi_t->get_pointer();
             onsite_p->tabulate_atomic(ik); // tabulate for each atom at each k-point
             // std::cout << __FILE__ << ":" << __LINE__ << " nbands = " << nbands << std::endl;
             onsite_p->overlap_proj_psi(nbands * npol, psi_pointer);
@@ -177,7 +178,8 @@ void SpinConstrain<std::complex<double>>::cal_Mi_pw()
         const int npol = psi_t->npol;
         for(int ik = 0; ik < nks; ik++)
         {
-            psi_pointer = psi_t->get_pointer(ik);
+            psi_t->fix_k(ik);
+            psi_pointer = psi_t->get_pointer();
             onsite_p->tabulate_atomic(ik); // tabulate for each atom at each k-point
             // std::cout << __FILE__ << ":" << __LINE__ << " nbands = " << nbands << std::endl;
             onsite_p->overlap_proj_psi(nbands * npol, psi_pointer);
diff --git a/source/module_psi/psi.cpp b/source/module_psi/psi.cpp
index 4dd13f28f4..c026b237ac 100644
--- a/source/module_psi/psi.cpp
+++ b/source/module_psi/psi.cpp
@@ -226,8 +226,7 @@ template <typename T, typename Device> T* Psi<T, Device>::get_pointer(const int&
 {
     assert(ikb >= 0);
     assert(this->k_first ? ikb < this->nbands : ikb < this->nk);
-    T* p = this->k_first ? &this->psi[ikb * this->nbands * this->nbasis] : &this->psi[ikb * this->nk * this->nbasis];
-    return p;
+    return &this->psi_current[ikb * this->nbasis];
 }
 
 template <typename T, typename Device> const int* Psi<T, Device>::get_ngk_pointer() const