update ngk_vector

Author: haozhihan

source/module_psi/psi.cpp

@@ -58,7 +58,7 @@ Psi<T, Device>::Psi(const int nk_in,
     this->k_first = k_first_in;
     this->allocate_inside = true;
 
-    this->ngk = ngk_in.data(); // modify later
+    // this->ngk = ngk_in.data(); // modify later
     ngk_vector = ngk_in;
 
     // This function will delete the psi array first(if psi exist), then malloc a new memory for it.
@@ -97,7 +97,7 @@ Psi<T, Device>::Psi(T* psi_pointer,
     this->k_first = k_first_in;
     this->allocate_inside = false;
 
-    this->ngk = nullptr;
+    // this->ngk = nullptr;
     ngk_vector = std::vector<int>(nk_in, current_nbasis_in);
 
 
@@ -131,7 +131,7 @@ Psi<T, Device>::Psi(const int nk_in,
     this->k_first = k_first_in;
     this->allocate_inside = true;
 
-    this->ngk = nullptr;
+    // this->ngk = nullptr;
     ngk_vector = std::vector<int>(nk_in, current_nbasis_in);
 
     assert(nk_in > 0 && nbd_in >= 0 && nbs_in > 0);
@@ -160,7 +160,7 @@ template <typename T, typename Device>
 Psi<T, Device>::Psi(const Psi& psi_in)
 {
 
-    this->ngk = psi_in.ngk;
+    // this->ngk = psi_in.ngk;
     this->ngk_vector = psi_in.ngk_vector;
 
     this->nk = psi_in.get_nk();
@@ -187,7 +187,7 @@ template <typename T_in, typename Device_in>
 Psi<T, Device>::Psi(const Psi<T_in, Device_in>& psi_in)
 {
 
-    this->ngk = psi_in.get_ngk_pointer();
+    // this->ngk = psi_in.get_ngk_pointer();
     this->ngk_vector = psi_in.get_ngk_vector();
 
     this->nk = psi_in.get_nk();
@@ -281,11 +281,11 @@ const Device* Psi<T, Device>::get_device() const
     return this->ctx;
 }
 
-template <typename T, typename Device>
-const int* Psi<T, Device>::get_ngk_pointer() const
-{
-    return this->ngk;
-}
+// template <typename T, typename Device>
+// const int* Psi<T, Device>::get_ngk_pointer() const
+// {
+//     return this->ngk;
+// }
 
 template <typename T, typename Device>
 const std::vector<int>& Psi<T, Device>::get_ngk_vector() const
@@ -359,14 +359,16 @@ void Psi<T, Device>::fix_k(const int ik) const
 {
     assert(ik >= 0);
     this->current_k = ik;
-    if (this->ngk != nullptr)
-    {
-        this->current_nbasis = this->ngk[ik];
-    }
-    else
-    {
-        this->current_nbasis = this->nbasis;
-    }
+
+    // if (this->ngk != nullptr)
+    // {
+    //     this->current_nbasis = this->ngk[ik];
+    // }
+    // else
+    // {
+    //     this->current_nbasis = this->nbasis;
+    // }
+    this->current_nbasis = this->ngk_vector[ik];
 
     if (this->k_first)
     {
@@ -473,8 +475,8 @@ int Psi<T, Device>::get_current_nbas() const
 template <typename T, typename Device>
 const int& Psi<T, Device>::get_ngk(const int ik_in) const
 {
-    assert(this->ngk != nullptr);
-    return this->ngk[ik_in];
+    // assert(this->ngk != nullptr);
+    return this->ngk_vector[ik_in];
 }
 
 template <typename T, typename Device>

source/module_psi/psi.h

@@ -118,7 +118,7 @@ class Psi
 
     const int& get_ngk(const int ik_in) const;
 
-    const int* get_ngk_pointer() const;
+    // const int* get_ngk_pointer() const;
 
     const std::vector<int>& get_ngk_vector() const; 
 
@@ -157,7 +157,7 @@ class Psi
     // psi_current = psi + psi_bias;
     mutable int psi_bias = 0;
 
-    const int* ngk = nullptr;
+    // const int* ngk = nullptr;
     std::vector<int> ngk_vector;
 
     bool k_first = true;