Remove and combine some files in DeePKS.

Author: ErjieWu

source/Makefile.Objects

@@ -209,7 +209,6 @@ OBJS_DEEPKS=LCAO_deepks.o\
         deepks_vdelta.o\
         deepks_vdpre.o\
         deepks_vdrpre.o\
-        deepks_hmat.o\
         deepks_pdm.o\
         deepks_phialpha.o\
         LCAO_deepks_io.o\

source/module_hamilt_lcao/module_deepks/CMakeLists.txt

@@ -12,7 +12,6 @@ if(ENABLE_DEEPKS)
       deepks_vdelta.cpp
       deepks_vdpre.cpp
       deepks_vdrpre.cpp
-      deepks_hmat.cpp
       deepks_pdm.cpp
       deepks_phialpha.cpp
       LCAO_deepks_io.cpp

source/module_hamilt_lcao/module_deepks/LCAO_deepks.h

@@ -7,7 +7,6 @@
 #include "deepks_descriptor.h"
 #include "deepks_force.h"
 #include "deepks_fpre.h"
-#include "deepks_hmat.h"
 #include "deepks_orbital.h"
 #include "deepks_orbpre.h"
 #include "deepks_pdm.h"
@@ -57,10 +56,10 @@ class LCAO_Deepks
   public:
     ///(Unit: Ry) Correction energy provided by NN
     double E_delta = 0.0;
-    ///(Unit: Ry)  \f$tr(\rho H_\delta), \rho = \sum_i{c_{i, \mu}c_{i,\nu}} \f$ (for gamma_only)
+    ///(Unit: Ry)  \f$tr(\rho H_\delta), \rho = \sum_i{c_{i, \mu}c_{i,\nu}} \f$
     double e_delta_band = 0.0;
 
-    /// Correction term to the Hamiltonian matrix: \f$\langle\phi|V_\delta|\phi\rangle\f$ (for gamma only)
+    /// Correction term to the Hamiltonian matrix: \f$\langle\phi|V_\delta|\phi\rangle\f$
     /// The first dimension is for k-points V_delta(k)
     std::vector<std::vector<T>> V_delta;
 

source/module_hamilt_lcao/module_deepks/deepks_hmat.cpp

@@ -69,6 +69,73 @@ void DeePKS_domain::cal_o_delta(const std::vector<TH>& dm_hl,
     return;
 }
 
+template <typename TK, typename TH>
+void DeePKS_domain::collect_h_mat(const Parallel_Orbitals& pv,
+                                  const std::vector<std::vector<TK>>& h_in,
+                                  std::vector<TH>& h_out,
+                                  const int nlocal,
+                                  const int nks)
+{
+    ModuleBase::TITLE("DeePKS_domain", "collect_h_tot");
+
+    // construct the total H matrix
+    for (int k = 0; k < nks; k++)
+    {
+#ifdef __MPI
+        int ir = 0;
+        int ic = 0;
+        for (int i = 0; i < nlocal; i++)
+        {
+            std::vector<TK> lineH(nlocal - i, TK(0.0));
+
+            ir = pv.global2local_row(i);
+            if (ir >= 0)
+            {
+                // data collection
+                for (int j = i; j < nlocal; j++)
+                {
+                    ic = pv.global2local_col(j);
+                    if (ic >= 0)
+                    {
+                        int iic = 0;
+                        if (ModuleBase::GlobalFunc::IS_COLUMN_MAJOR_KS_SOLVER(PARAM.inp.ks_solver))
+                        {
+                            iic = ir + ic * pv.nrow;
+                        }
+                        else
+                        {
+                            iic = ir * pv.ncol + ic;
+                        }
+                        lineH[j - i] = h_in[k][iic];
+                    }
+                }
+            }
+            else
+            {
+                // do nothing
+            }
+
+            Parallel_Reduce::reduce_all(lineH.data(), nlocal - i);
+
+            for (int j = i; j < nlocal; j++)
+            {
+                h_out[k](i, j) = lineH[j - i];
+                h_out[k](j, i) = h_out[k](i, j); // H is a symmetric matrix
+            }
+        }
+#else
+        for (int i = 0; i < nlocal; i++)
+        {
+            for (int j = i; j < nlocal; j++)
+            {
+                h_out[k](i, j) = h_in[k][i * nlocal + j];
+                h_out[k](j, i) = h_out[k](i, j); // H is a symmetric matrix
+            }
+        }
+#endif
+    }
+}
+
 template void DeePKS_domain::cal_o_delta<double, ModuleBase::matrix>(const std::vector<ModuleBase::matrix>& dm_hl,
                                                                      const std::vector<std::vector<double>>& h_delta,
                                                                      //  std::vector<double>& o_delta,
@@ -84,4 +151,18 @@ template void DeePKS_domain::cal_o_delta<std::complex<double>, ModuleBase::Compl
     const Parallel_Orbitals& pv,
     const int nks);
 
+template void DeePKS_domain::collect_h_mat<double, ModuleBase::matrix>(
+    const Parallel_Orbitals& pv,
+    const std::vector<std::vector<double>>& h_in,
+    std::vector<ModuleBase::matrix>& h_out,
+    const int nlocal,
+    const int nks);
+
+template void DeePKS_domain::collect_h_mat<std::complex<double>, ModuleBase::ComplexMatrix>(
+    const Parallel_Orbitals& pv,
+    const std::vector<std::vector<std::complex<double>>>& h_in,
+    std::vector<ModuleBase::ComplexMatrix>& h_out,
+    const int nlocal,
+    const int nks);
+
 #endif

source/module_hamilt_lcao/module_deepks/deepks_hmat.h

@@ -20,8 +20,9 @@ namespace DeePKS_domain
 // which is defind as sum_mu,nu rho^{hl}_mu,nu <chi_mu|alpha>V(D)<alpha|chi_nu>
 // where rho^{hl}_mu,nu = C_{L\mu}C_{L\nu} - C_{H\mu}C_{H\nu}, L for LUMO, H for HOMO
 
-// There are 1 subroutines in this file:
+// There are 2 subroutines in this file:
 // 1. cal_o_delta, which is used for O_delta calculation
+// 2. collect_h_mat, which collect H(k) data from different processes
 
 template <typename TK, typename TH>
 void cal_o_delta(const std::vector<TH>& dm_hl,
@@ -30,6 +31,14 @@ void cal_o_delta(const std::vector<TH>& dm_hl,
                  ModuleBase::matrix& o_delta,
                  const Parallel_Orbitals& pv,
                  const int nks);
+
+// Collect data in h_in to matrix h_out. Note that left lower trianger in h_out is filled
+template <typename TK, typename TH>
+void collect_h_mat(const Parallel_Orbitals& pv,
+                   const std::vector<std::vector<TK>>& h_in,
+                   std::vector<TH>& h_out,
+                   const int nlocal,
+                   const int nks);
 } // namespace DeePKS_domain
 
 #endif