update outputs of LCAO and DeePKS (#7275)

Co-authored-by: abacus_fixer <mohanchen@pku.eud.cn>

Author: mohanchen

source/source_io/module_output/print_info.cpp

@@ -85,7 +85,7 @@ void print_parameters(
 
         const bool orbinfo = (inp.basis_type=="lcao" || inp.basis_type=="lcao_in_pw" 
               || (inp.basis_type=="pw" && inp.init_wfc.substr(0, 3) == "nao"));
-        if (orbinfo) { std::cout << std::setw(12) << "NBASE"; }
+
 
         std::cout << std::endl;
         std::cout << " " << std::setw(8) << inp.nspin;
@@ -103,13 +103,8 @@ void print_parameters(
              << std::setw(14) << PARAM.globalv.nthread_per_proc
              << std::setw(14) << PARAM.globalv.nthread_per_proc*GlobalV::NPROC;
 
-        if (orbinfo) { std::cout << std::setw(12) << PARAM.globalv.nlocal; }
-
         std::cout << std::endl;
 
-
-
-
         std::cout << " ----------------------------------------------------------------" << std::endl;
         if(inp.basis_type == "lcao")
         {
@@ -125,11 +120,13 @@ void print_parameters(
         }
         std::cout << " ----------------------------------------------------------------" << std::endl;
 
-
-
         //----------------------------------
         // second part
         //----------------------------------
+        if (orbinfo) 
+        { 
+            std::cout << " TOTAL NBASE" << " " << PARAM.globalv.nlocal << std::endl;
+        }
 
         std::cout << " " << std::setw(8) << "ELEMENT";
 
@@ -140,7 +137,6 @@ void print_parameters(
         }
         std::cout << std::setw(12) << "NATOM";
 
-        std::cout << std::setw(12) << "XC";
         std::cout << std::endl;
 
 

source/source_lcao/module_deepks/LCAO_deepks.cpp

@@ -1,14 +1,4 @@
-// wenfei 2022-1-5
-// This file contains constructor and destructor of the class LCAO_deepks,
 #include "source_io/module_parameter/parameter.h"
-// as well as subroutines for initializing and releasing relevant data structures
-
-// Other than the constructor and the destructor, it contains 3 types of subroutines:
-// 1. subroutines that are related to calculating descriptors:
-//   - init : allocates some arrays
-//   - init_index : records the index (inl)
-// 2. subroutines that are related to V_delta:
-//   - allocate_V_delta : allocates V_delta; if calculating force, it also allocates F_delta
 
 #ifdef __MLALGO
 
@@ -57,7 +47,12 @@ void LCAO_Deepks<T>::init(const LCAO_Orbitals& orb,
     ModuleBase::TITLE("LCAO_Deepks", "init");
     ModuleBase::timer::start("LCAO_Deepks", "init");
 
-    ofs << " Initialize the descriptor index for DeePKS (lcao line)" << std::endl;
+    ofs << " >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>" << std::endl;
+    ofs << " |                                                                    |" << std::endl;
+    ofs << " |                      #Initialize DeePKS (LCAO)#                    |" << std::endl;
+    ofs << " | Setup machine-Learning-Based DeePKS method based on NAO basis set  |" << std::endl;
+    ofs << " |                                                                    |" << std::endl;
+    ofs << " <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<" << std::endl;
 
     const int lm = orb.get_lmax_d();
     const int nm = orb.get_nchimax_d();
@@ -82,8 +77,8 @@ void LCAO_Deepks<T>::init(const LCAO_Orbitals& orb,
         this->deepks_param.nchi_d_l[l] = orb.Alpha[0].getNchi(l);
     }
 
-    ofs << " lmax of descriptor = " << deepks_param.lmaxd << std::endl;
-    ofs << " nmax of descriptor = " << deepks_param.nmaxd << std::endl;
+    ofs << " Lmax of descriptor " << deepks_param.lmaxd << std::endl;
+    ofs << " Nmax of descriptor " << deepks_param.nmaxd << std::endl;
 
     int pdm_size = 0;
     this->deepks_param.inlmax = tot_inl;
@@ -104,7 +99,7 @@ void LCAO_Deepks<T>::init(const LCAO_Orbitals& orb,
 
     if (!PARAM.inp.deepks_equiv)
     {
-        ofs << " total basis (all atoms) for descriptor = " << std::endl;
+        // ofs << " total basis (all atoms) for descriptor = " << std::endl;
 
         // init pdm
         for (int inl = 0; inl < this->deepks_param.inlmax; inl++)
@@ -122,7 +117,7 @@ void LCAO_Deepks<T>::init(const LCAO_Orbitals& orb,
         }
         pdm_size = pdm_size * pdm_size;
         this->deepks_param.des_per_atom = pdm_size;
-        ofs << " Equivariant version, size of pdm matrices : " << pdm_size << std::endl;
+        ofs << " Equivariant version, pdm matrices size " << pdm_size << std::endl;
         for (int iat = 0; iat < nat; iat++)
         {
             this->pdm[iat] = torch::zeros({pdm_size}, torch::kFloat64);
@@ -153,7 +148,7 @@ void LCAO_Deepks<T>::init_index(const int ntype,
     {
         this->deepks_param.inl_index[it].create(na[it], this->deepks_param.lmaxd + 1, this->deepks_param.nmaxd);
 
-        ofs << " Type " << it + 1 << " number_of_atoms " << na[it] << std::endl;
+        //ofs << " Type " << it + 1 << " number_of_atoms " << na[it] << std::endl;
 
         for (int ia = 0; ia < na[it]; ia++)
         {
@@ -170,8 +165,8 @@ void LCAO_Deepks<T>::init_index(const int ntype,
         } // end ia
     }     // end it
     assert(Total_nchi == inl);
-    ofs << " descriptors_per_atom " << this->deepks_param.des_per_atom << std::endl;
-    ofs << " total_descriptors " << this->deepks_param.n_descriptor << std::endl;
+    ofs << " Descriptors per atom " << this->deepks_param.des_per_atom << std::endl;
+    ofs << " Total Descriptors " << this->deepks_param.n_descriptor << std::endl;
     return;
 }