Add dimension parameter for BPCG method

Author: Cstandardlib

source/module_hsolver/diago_bpcg.cpp

@@ -30,11 +30,11 @@ DiagoBPCG<T, Device>::~DiagoBPCG() {
 }
 
 template<typename T, typename Device>
-void DiagoBPCG<T, Device>::init_iter(const int nband, const int nbasis) {
+void DiagoBPCG<T, Device>::init_iter(const int nband, const int nbasis, const int ndim) {
     // Specify the problem size n_basis, n_band, while lda is n_basis
     this->n_band        = nband;
     this->n_basis       = nbasis;
-
+    this->n_dim         = ndim;
 
     // All column major tensors
 

source/module_hsolver/diago_bpcg.h

@@ -52,8 +52,9 @@ class DiagoBPCG
      *
      * @param nband The number of bands.
      * @param nbasis The number of basis functions. Leading dimension of psi.
+     * @param ndim The number of valid dimension of psi.
      */
-    void init_iter(const int nband, const int nbasis);
+    void init_iter(const int nband, const int nbasis, const int ndim);
 
     using HPsiFunc = std::function<void(T*, T*, const int, const int)>;
 
@@ -77,6 +78,8 @@ class DiagoBPCG
     int n_band = 0;
     /// the number of cols of the input psi
     int n_basis = 0;
+    /// valid dimension of psi
+    int n_dim = 0;
     /// max iter steps for all-band cg loop
     int nline = 4;
 
@@ -332,6 +335,7 @@ class DiagoBPCG
 
     using calc_grad_with_block_op = hsolver::calc_grad_with_block_op<T, Device>;
     using line_minimize_with_block_op = hsolver::line_minimize_with_block_op<T, Device>;
+    using gemm_op = hsolver::gemm_op<T, Device>;
 
 };