Fix: Prevent MPI communicator growth in LCAO matrix output (#7676)

Author: AsTonyshment

source/source_io/module_dhs/write_dH.cpp

@@ -48,7 +48,6 @@ void write_dh_perI(WriteDHParams& params,
 
 #ifdef __MPI
     Parallel_Orbitals serialV;
-    serialV.init(nbasis, nbasis, nbasis, pv.comm());
     serialV.set_serial(nbasis, nbasis);
     serialV.set_atomic_trace(params.iat2iwt, nat, nbasis);
 #endif

source/source_io/module_dm/write_dmr.cpp

@@ -95,7 +95,6 @@ void write_dmr(const std::vector<hamilt::HContainer<double>*> dmr,
         // gather the parallel matrix to serial matrix
 #ifdef __MPI
         Parallel_Orbitals serialV;
-        serialV.init(nbasis, nbasis, nbasis, paraV.comm());
         serialV.set_serial(nbasis, nbasis);
         serialV.set_atomic_trace(iat2iwt, nat, nbasis);
         hamilt::HContainer<double> dm_serial(&serialV);

source/source_io/module_hs/write_HS_R.cpp

@@ -316,7 +316,6 @@ void ModuleIO::write_hsr(const std::vector<hamilt::HContainer<TR>*>& hr_vec,
 
 #ifdef __MPI
         Parallel_Orbitals serialV;
-        serialV.init(nbasis, nbasis, nbasis, paraV.comm());
         serialV.set_serial(nbasis, nbasis);
         serialV.set_atomic_trace(iat2iwt, nat, nbasis);
         hamilt::HContainer<TR> hr_serial(&serialV);
@@ -339,7 +338,6 @@ void ModuleIO::write_hsr(const std::vector<hamilt::HContainer<TR>*>& hr_vec,
 
 #ifdef __MPI
         Parallel_Orbitals serialV;
-        serialV.init(nbasis, nbasis, nbasis, paraV.comm());
         serialV.set_serial(nbasis, nbasis);
         serialV.set_atomic_trace(iat2iwt, nat, nbasis);
         hamilt::HContainer<TR> sr_serial(&serialV);
@@ -410,7 +408,6 @@ void ModuleIO::write_matrix_r(const std::string& matrix_label,
         // Gather parallel matrix to serial
 #ifdef __MPI
         Parallel_Orbitals serialV;
-        serialV.init(nbasis, nbasis, nbasis, paraV.comm());
         serialV.set_serial(nbasis, nbasis);
         serialV.set_atomic_trace(iat2iwt, nat, nbasis);
 

source/source_io/module_hs/write_H_terms.cpp

@@ -78,7 +78,6 @@ static void gather_and_write(const std::string& prefix,
     const int nbasis = hR.get_nbasis();
 #ifdef __MPI
     Parallel_Orbitals serialV;
-    serialV.init(nbasis, nbasis, nbasis, pv.comm());
     serialV.set_serial(nbasis, nbasis);
     serialV.set_atomic_trace(iat2iwt, nat, nbasis);
     hamilt::HContainer<double> hr_serial(&serialV);

source/source_lcao/module_deepks/LCAO_deepks_interface.cpp

@@ -528,7 +528,6 @@ void LCAO_Deepks_Interface<TK, TR>::out_deepks_labels(const double& etot,
                 const int nbasis = hR_tot->get_nbasis();
 #ifdef __MPI
                 Parallel_Orbitals serialV;
-                serialV.init(nbasis, nbasis, nbasis, ParaV->comm());
                 serialV.set_serial(nbasis, nbasis);
                 serialV.set_atomic_trace(ucell.get_iat2iwt(), ucell.nat, nbasis);
                 hamilt::HContainer<TR> hR_serial(&serialV);

source/source_lcao/module_operator_lcao/overlap.cpp

@@ -413,11 +413,9 @@ void hamilt::Overlap<hamilt::OperatorLCAO<TK, TR>>::output_SR_async_csr(const in
 
 #ifdef __MPI
     // Gather distributed SR_async to rank 0 for serial output
-    const Parallel_Orbitals* paraV = SR_async->get_paraV();
     const int nbasis = SR_async->get_nbasis();
 
     Parallel_Orbitals serial_paraV;
-    serial_paraV.init(nbasis, nbasis, nbasis, paraV->comm());
     serial_paraV.set_serial(nbasis, nbasis);
     serial_paraV.set_atomic_trace(this->ucell->get_iat2iwt(), this->ucell->nat, nbasis);