Getting ready for gathering MPI processes

Author: AsTonyshment

source/module_esolver/esolver_ks_lcao_tddft.cpp

@@ -90,6 +90,7 @@ void ESolver_KS_LCAO_TDDFT<Device>::hamilt2density_single(UnitCell& ucell,
             module_tddft::Evolve_elec<Device>::solve_psi(istep,
                                                          PARAM.inp.nbands,
                                                          PARAM.globalv.nlocal,
+                                                         kv.get_nks(),
                                                          this->p_hamilt,
                                                          this->pv,
                                                          this->psi,
@@ -99,7 +100,8 @@ void ESolver_KS_LCAO_TDDFT<Device>::hamilt2density_single(UnitCell& ucell,
                                                          this->pelec->ekb,
                                                          td_htype,
                                                          PARAM.inp.propagator,
-                                                         kv.get_nks());
+                                                         use_tensor,
+                                                         use_lapack);
             this->weight_dm_rho();
         }
         this->weight_dm_rho();
@@ -109,6 +111,7 @@ void ESolver_KS_LCAO_TDDFT<Device>::hamilt2density_single(UnitCell& ucell,
         module_tddft::Evolve_elec<Device>::solve_psi(istep,
                                                      PARAM.inp.nbands,
                                                      PARAM.globalv.nlocal,
+                                                     kv.get_nks(),
                                                      this->p_hamilt,
                                                      this->pv,
                                                      this->psi,
@@ -118,7 +121,8 @@ void ESolver_KS_LCAO_TDDFT<Device>::hamilt2density_single(UnitCell& ucell,
                                                      this->pelec->ekb,
                                                      td_htype,
                                                      PARAM.inp.propagator,
-                                                     kv.get_nks());
+                                                     use_tensor,
+                                                     use_lapack);
         this->weight_dm_rho();
     }
     else

source/module_esolver/esolver_ks_lcao_tddft.h

@@ -36,7 +36,12 @@ class ESolver_KS_LCAO_TDDFT : public ESolver_KS_LCAO<std::complex<double>, doubl
     //! Overlap matrix of last time step
     std::complex<double>** Sk_laststep = nullptr;
 
-    int td_htype = 1;
+    const int td_htype = 1;
+
+    // const bool use_tensor = true;
+    const bool use_tensor = false;
+    const bool use_lapack = true;
+    // const bool use_lapack = false;
 
   private:
     void weight_dm_rho();

source/module_hamilt_lcao/module_tddft/evolve_elec.cpp

@@ -27,25 +27,24 @@ template <typename Device>
 void Evolve_elec<Device>::solve_psi(const int& istep,
                                     const int nband,
                                     const int nlocal,
+                                    const int& nks,
                                     hamilt::Hamilt<std::complex<double>>* phm,
                                     Parallel_Orbitals& para_orb,
                                     psi::Psi<std::complex<double>>* psi,
                                     psi::Psi<std::complex<double>>* psi_laststep,
                                     std::complex<double>** Hk_laststep,
                                     std::complex<double>** Sk_laststep,
                                     ModuleBase::matrix& ekb,
-                                    int htype,
-                                    int propagator,
-                                    const int& nks)
+                                    const int htype,
+                                    const int propagator,
+                                    const bool use_tensor,
+                                    const bool use_lapack)
 {
     ModuleBase::TITLE("Evolve_elec", "solve_psi");
     ModuleBase::timer::tick("Evolve_elec", "solve_psi");
 
+    // Control the print of matrix to running_md.log
     const int print_matrix = 0;
-    // const bool use_tensor = true;
-    const bool use_tensor = false;
-    const bool use_lapack = true;
-    // const bool use_lapack = false;
 
     for (int ik = 0; ik < nks; ik++)
     {

source/module_hamilt_lcao/module_tddft/evolve_elec.h

@@ -108,16 +108,18 @@ class Evolve_elec
     static void solve_psi(const int& istep,
                           const int nband,
                           const int nlocal,
+                          const int& nks,
                           hamilt::Hamilt<std::complex<double>>* phm,
                           Parallel_Orbitals& para_orb,
                           psi::Psi<std::complex<double>>* psi,
                           psi::Psi<std::complex<double>>* psi_laststep,
                           std::complex<double>** Hk_laststep,
                           std::complex<double>** Sk_laststep,
                           ModuleBase::matrix& ekb,
-                          int htype,
-                          int propagator,
-                          const int& nks);
+                          const int htype,
+                          const int propagator,
+                          const bool use_tensor,
+                          const bool use_lapack);
 
     /// ctx is nothing but the devices used in op (Device* ctx = nullptr;),
     /// it controls the ops to use the corresponding device to calculate results

source/module_hsolver/diago_cusolver.cpp

@@ -1,10 +1,10 @@
 #include "diago_cusolver.h"
 
-#include "module_parameter/parameter.h"
 #include "module_base/blacs_connector.h"
 #include "module_base/global_variable.h"
 #include "module_base/scalapack_connector.h"
 #include "module_base/timer.h"
+#include "module_parameter/parameter.h"
 
 #include <memory>
 #include <type_traits>