fix compile

Author: Qianruipku

source/module_cell/klist.cpp

@@ -13,7 +13,7 @@
 #include "module_cell/module_paw/paw_cell.h"
 #endif
 
-int K_Vectors::cal_ik_global()
+void K_Vectors::cal_ik_global()
 {
     const int my_pool = this->para_k.my_pool;
     this->ik2iktot.resize(this->nks);
@@ -23,7 +23,7 @@ int K_Vectors::cal_ik_global()
         for (int ik = 0; ik < this->nks / 2; ++ik)
         {
             this->ik2iktot[ik] = this->para_k.startk_pool[my_pool] + ik;
-            this->ik2iktot[ik + this->nks / 2] = this->nsktot / 2 + this->para_k.startk_pool[my_pool] + ik;
+            this->ik2iktot[ik + this->nks / 2] = this->nkstot / 2 + this->para_k.startk_pool[my_pool] + ik;
         }
     }
     else

source/module_cell/klist.h

@@ -68,14 +68,13 @@ class Parallel_Kpoints
         return *std::max_element(nks_pool.begin(), nks_pool.end());
     }
 
-  private:
-
+  public:
     int kpar = 0;         // number of pools
     int my_pool = 0;      // the pool index of the present processor
     int rank_in_pool = 0; // the rank in the present pool
     int nproc = 1;        // number of processors
     int nspin = 1;        // number of spins
-
+  private:
     std::vector<int> startpro_pool; // the first processor in each pool
 #ifdef __MPI
     void get_nks_pool(const int& nkstot);

source/module_cell/parallel_kpoints.h

@@ -2,6 +2,7 @@
 #include "elecstate_getters.h"
 #include "module_base/formatter.h"
 #include "module_base/global_variable.h"
+#include "module_base/parallel_common.h"
 #include "module_elecstate/potentials/H_Hartree_pw.h"
 #include "module_elecstate/potentials/efield.h"
 #include "module_elecstate/potentials/gatefield.h"
@@ -173,8 +174,16 @@ void ElecState::print_eigenvalue(std::ofstream& ofs)
     {
         ModuleBase::WARNING_QUIT("print_eigenvalue", "Eigenvalues are too large!");
     }
-
-    std::string filename = ofs.rdbuf()->get_filename();
+    std::stringstream ss;
+    if(PARAM.inp.out_alllog)
+    {
+        ss << PARAM.globalv.global_out_dir << "running_" << PARAM.inp.calculation << ".log";
+    }
+    else
+    {
+        ss << PARAM.globalv.global_out_dir << "running_" << PARAM.inp.calculation << "_" << GlobalV::MY_RANK + 1 << ".log";
+    }
+    std::string filename = ss.str();
     std::vector<int> ngk_tot = this->klist->ngk;
 
 #ifdef __MPI
@@ -187,7 +196,7 @@ void ElecState::print_eigenvalue(std::ofstream& ofs)
     ofs << "\n STATE ENERGY(eV) AND OCCUPATIONS ";
     const int nk_fac = PARAM.inp.nspin == 2 ? 2 : 1;
     const int nks_np = nks / nk_fac;
-    const int nkstot_np + 1 = nkstot / nk_fac;
+    const int nkstot_np = nkstot / nk_fac;
     ofs << "   NSPIN == " << PARAM.inp.nspin << std::endl;
     for (int is = 0; is < nk_fac; ++is)
     {

source/module_elecstate/elecstate_print.cpp

@@ -46,7 +46,7 @@ void toWannier90_LCAO_IN_PW::calculate(
     ModulePW::PW_Basis_K* wfcpw_ptr = const_cast<ModulePW::PW_Basis_K*>(wfcpw);
     delete this->psi_initer_;
     this->psi_initer_ = new psi_initializer_nao<std::complex<double>>();
-    this->psi_initer_->initialize(sf_ptr, wfcpw_ptr, &ucell, &kv.para_k, 1, nullptr, GlobalV::MY_RANK);
+    this->psi_initer_->initialize(sf_ptr, wfcpw_ptr, &ucell, &kv, 1, nullptr, GlobalV::MY_RANK);
     this->psi_initer_->tabulate();
     delete this->psi;
     const int nks_psi = (PARAM.inp.calculation == "nscf" && PARAM.inp.mem_saver == 1)? 1 : wfcpw->nks;

source/module_io/to_wannier90_lcao_in_pw.cpp

@@ -74,7 +74,7 @@ void PSIInit<T, Device>::prepare_init(const int& random_seed)
         ModuleBase::WARNING_QUIT("PSIInit::prepare_init", "for new psi initializer, init_wfc type not supported");
     }
 
-    this->psi_initer->initialize(&sf, &pw_wfc, &ucell, &parakpts, random_seed, &nlpp, rank);
+    this->psi_initer->initialize(&sf, &pw_wfc, &ucell, &kv, random_seed, &nlpp, rank);
     this->psi_initer->tabulate();
 
     ModuleBase::timer::tick("PSIInit", "prepare_init");

source/module_psi/psi_init.cpp

@@ -44,7 +44,7 @@ void psi_initializer<T>::random_t(T* psi, const int iw_start, const int iw_end,
     if (this->random_seed_ > 0) // qianrui add 2021-8-13
     {
 #ifdef __MPI
-        srand(unsigned(this->random_seed_ + this->p_parakpts_->startk_pool[GlobalV::MY_POOL] + ik));
+        srand(unsigned(this->random_seed_ + this->p_kv->ik2iktot[ik]));
 #else
         srand(unsigned(this->random_seed_ + ik));
 #endif

source/module_psi/psi_initializer.cpp

@@ -14,7 +14,7 @@
 #endif
 #include "module_base/macros.h"
 #include "module_base/parallel_global.h"
-#include "module_cell/parallel_kpoints.h"
+#include "module_cell/klist.h"
 
 #include <type_traits>
 /*

source/module_psi/psi_initializer.h

@@ -24,7 +24,7 @@ void psi_initializer_file<T>::init_psig(T* psig, const int& ik)
     ModuleBase::timer::tick("psi_initializer_file", "init_psig");
     const int npol = PARAM.globalv.npol;
     const int nbasis = this->pw_wfc_->npwk_max * npol;
-    const int nkstot = this->p_kv->nkstot;
+    const int nkstot = this->p_kv->get_nkstot();
     ModuleBase::ComplexMatrix wfcatom(this->nbands_start_, nbasis);
     std::stringstream filename;
     int ik_tot = this->p_kv->ik2iktot[ik];

source/module_psi/psi_initializer_file.cpp

@@ -11,7 +11,7 @@ template <typename T>
 void psi_initializer_random<T>::initialize(const Structure_Factor* sf,
                                            const ModulePW::PW_Basis_K* pw_wfc,
                                            const UnitCell* p_ucell,
-                                           const K_Vectors* p_kv_in
+                                           const K_Vectors* p_kv_in,
                                            const int& random_seed,
                                            const pseudopot_cell_vnl* p_pspot_nl,
                                            const int& rank)