fix bug in sdft

Author: Qianruipku

source/module_base/math_chebyshev.cpp

@@ -575,6 +575,7 @@ bool Chebyshev<REAL>::checkconverge(
     std::function<void(std::complex<REAL>* in, std::complex<REAL>* out, const int)> funA,
     std::complex<REAL>* wavein,
     const int N,
+    const int LDA,
     REAL& tmax,
     REAL& tmin,
     REAL stept)
@@ -584,9 +585,9 @@ bool Chebyshev<REAL>::checkconverge(
     std::complex<REAL>* arrayn;
     std::complex<REAL>* arrayn_1;
 
-    arraynp1 = new std::complex<REAL>[N];
-    arrayn = new std::complex<REAL>[N];
-    arrayn_1 = new std::complex<REAL>[N];
+    arraynp1 = new std::complex<REAL>[LDA];
+    arrayn = new std::complex<REAL>[LDA];
+    arrayn_1 = new std::complex<REAL>[LDA];
 
     ModuleBase::GlobalFunc::DCOPY(wavein, arrayn_1, N);
 

source/module_base/math_chebyshev.h

@@ -191,6 +191,7 @@ class Chebyshev
     bool checkconverge(std::function<void(std::complex<REAL>* in, std::complex<REAL>* out, const int)> funA,
                        std::complex<REAL>* wavein,
                        const int N,
+                       const int LDA,
                        REAL& tmax,  // trial number for upper bound
                        REAL& tmin,  // trial number for lower bound
                        REAL stept); // tmax = max() + stept, tmin = min() - stept

source/module_hamilt_pw/hamilt_stodft/sto_iter.cpp

@@ -140,7 +140,7 @@ void Stochastic_Iter::checkemm(const int& ik, const int istep, const int iter, S
                                        std::placeholders::_1,
                                        std::placeholders::_2,
                                        std::placeholders::_3);
-            converge = p_che->checkconverge(hchi_norm, pchi, npw, *p_hamilt_sto->emax, *p_hamilt_sto->emin, 5.0);
+            converge = p_che->checkconverge(hchi_norm, pchi, npw, stowf.npwx, *p_hamilt_sto->emax, *p_hamilt_sto->emin, 5.0);
 
             if (!converge)
             {

source/module_hamilt_pw/hamilt_stodft/sto_tool.cpp

@@ -74,7 +74,7 @@ void check_che(const int& nche_in,
                                            std::placeholders::_1,
                                            std::placeholders::_2,
                                            std::placeholders::_3);
-                converge = chetest.checkconverge(hchi_norm, pchi, npw, *p_hamilt_sto->emax, *p_hamilt_sto->emin, 2.0);
+                converge = chetest.checkconverge(hchi_norm, pchi, npw, p_stowf->npwx, *p_hamilt_sto->emax, *p_hamilt_sto->emin, 2.0);
 
                 if (!converge)
                 {