Merge pull request #1168 from dyzheng/develop

Fix: a error of mem_saver=1 with ks_solver=cg has been fixed

Author: wenfei-li

source/module_hamilt/ks_pw/operator_pw.h

@@ -21,6 +21,11 @@ class OperatorPW : public Operator
 
         std::complex<double> *tmhpsi = this->get_hpsi(input);
         const std::complex<double> *tmpsi_in = std::get<0>(psi_info);
+        //if range in hpsi_info is illegal, the first return of to_range() would be nullptr
+        if(tmpsi_in == nullptr)
+        {
+            ModuleBase::WARNING_QUIT("OperatorPW", "please choose correct range of psi for hPsi()!");
+        }
 
         this->act(std::get<0>(input), n_npwx, tmpsi_in, tmhpsi);
         OperatorPW* node((OperatorPW*)this->next_op);

source/module_hsolver/diago_cg.cpp

@@ -24,8 +24,7 @@ DiagoCG::~DiagoCG()
 
 void DiagoCG::diag_mock(hamilt::Hamilt *phm_in, psi::Psi<std::complex<double>> &phi, double *eigenvalue_in)
 {
-    if (test_cg == 1)
-        ModuleBase::TITLE("DiagoCG", "diag_once");
+    ModuleBase::TITLE("DiagoCG", "diag_once");
     ModuleBase::timer::tick("DiagoCG", "diag_once");
 
     /// out : record for states of convergence

source/module_psi/psi.h

@@ -236,15 +236,21 @@ class Psi
     // solve Range: return(pointer of begin, number of bands or k-points)
     std::tuple<const T*, int> to_range(const Range& range)const
     {
-        if(range.k_first != this->k_first || range.index_1<0 || range.range_1<0 || range.range_2<range.range_1
+        int index_1_in = range.index_1;
+        //mem_saver=1 case, only k==0 memory space is avaliable
+        if(index_1_in>0 & this->nk == 1)
+        {
+            index_1_in = 0;
+        }
+        if(range.k_first != this->k_first || index_1_in<0 || range.range_1<0 || range.range_2<range.range_1
         || (range.k_first && range.range_2>=this->nbands)
         || (!range.k_first && (range.range_2>=this->nk || range.index_1>=this->nbands) ) ) 
         {
             return std::tuple<const T*, int>(nullptr, 0);
         }
         else
         {
-            const T* p = &this->psi[(range.index_1 * this->nbands + range.range_1) * this->nbasis];
+            const T* p = &this->psi[(index_1_in * this->nbands + range.range_1) * this->nbasis];
             int m = (range.range_2 - range.range_1 + 1)* this->npol;
             return std::tuple<const T*, int>(p, m);
         }