Refactor output formats of deltaspin method

source/source_esolver/esolver_ks.cpp

@@ -190,6 +190,10 @@ void ESolver_KS::iter_init(UnitCell& ucell, const int istep, const int iter)
 
     iter_time = ModuleBase::get_time();
 
+    // Reset DeltaSpin RMS for this SCF iteration. If DeltaSpin is enabled, use 0
+    // (meaning "lambda loop not yet run this iteration"); otherwise -1 (no RMS column).
+    this->ds_rms_ = this->inp_->sc_mag_switch ? 0.0 : -1.0;
+
     if (this->inp_->esolver_type == "ksdft")
     {
         diag_ethr = hsolver::set_diagethr_ks(this->inp_->basis_type, this->inp_->esolver_type,
@@ -279,8 +283,8 @@ void ESolver_KS::iter_finish(UnitCell& ucell, const int istep, int& iter, bool &
     double duration = ModuleBase::get_duration(iter_time, ModuleBase::get_time());
 
     // print energies
-    elecstate::print_etot(ucell.magnet, *pelec, conv_esolver, iter, drho, 
-    dkin, duration, diag_ethr);
+    elecstate::print_etot(ucell.magnet, *pelec, conv_esolver, iter, drho,
+    dkin, duration, diag_ethr, 0, true, this->ds_rms_);
 
 
 #ifdef __RAPIDJSON

source/source_esolver/esolver_ks.h

@@ -70,6 +70,9 @@ class ESolver_KS : public ESolver_FP
     double scf_ene_thr;             //! scf energy threshold
     double drho;                    //! the difference between rho_in (before HSolver) and rho_out (After HSolver)
     double hsolver_error;           //! the error of HSolver
+    /// DeltaSpin RMS from the most recent lambda optimization loop; -1.0 means no DeltaSpin.
+    /// Set by ESolver_KS_LCAO after run_lambda_loop, read by ESolver_KS::iter_finish when calling print_etot.
+    double ds_rms_ = -1.0;
     int maxniter;                   //! maximum iter steps for scf
     int niter;                      //! iter steps actually used in scf
     bool oscillate_esolver = false; // whether esolver is oscillated

source/source_esolver/esolver_ks_lcao.cpp

@@ -430,18 +430,20 @@ void ESolver_KS_LCAO<TK, TR>::hamilt2rho_single(UnitCell& ucell, int istep, int
         spinconstrain::SpinConstrain<TK>& sc = spinconstrain::SpinConstrain<TK>::getScInstance();
         if (this->inp_->sc_lambda_strategy == "linear_scan")
         {
-            sc.run_lambda_linear_scan(iter - 1);
+            sc.run_lambda_linear_scan(iter - 1, GlobalV::ofs_running);
             skip_solve = true;
         }
         else if (!sc.mag_converged() && this->drho > 0 && this->drho < this->inp_->sc_scf_thr)
         {
-            sc.run_lambda_loop(iter - 1);
+            sc.run_lambda_loop(iter - 1, true, GlobalV::ofs_running);
+            this->ds_rms_ = sc.get_last_rms_error();
             sc.set_mag_converged(true);
             skip_solve = true;
         }
         else if (sc.mag_converged())
         {
-            sc.run_lambda_loop(iter - 1);
+            sc.run_lambda_loop(iter - 1, true, GlobalV::ofs_running);
+            this->ds_rms_ = sc.get_last_rms_error();
             skip_solve = true;
         }
     }

source/source_esolver/esolver_ks_pw.cpp

@@ -19,6 +19,7 @@
 #include "source_hamilt/module_xc/general_exx_info.h" // for General_Exx_Info type used via general_exx_info_
 #include "source_io/module_ctrl/ctrl_output_pw.h"  // mohan add 20250927
 #include "source_pw/module_pwdft/deltaspin_pw.h"   // mohan add 20250309
+#include "source_lcao/module_deltaspin/spin_constrain.h"
 #include "source_pw/module_pwdft/setup_pot.h"      // mohan add 20250929
 #include "source_pw/module_pwdft/update_cell_pw.h" // mohan add 20250309
 #include "source_pw/module_pwdft/setup_dftu_pw.h"  // mohan add 20250309
@@ -227,7 +228,14 @@ void ESolver_KS_PW<T, Device>::hamilt2rho_single(UnitCell& ucell, const int iste
     bool skip_charge = this->inp_->calculation == "nscf" ? true : false;
 
     // run the inner lambda loop to contrain atomic moments with the DeltaSpin method
-    bool skip_solve = pw::run_deltaspin_lambda_loop(iter - 1, this->drho, *this->inp_);
+    bool skip_solve = pw::run_deltaspin_lambda_loop(iter - 1, this->drho, *this->inp_, GlobalV::ofs_running);
+    if (skip_solve)
+    {
+        // Fetch the most recent DeltaSpin RMS for display in the SCF iteration table.
+        spinconstrain::SpinConstrain<std::complex<double>>& sc
+            = spinconstrain::SpinConstrain<std::complex<double>>::getScInstance();
+        this->ds_rms_ = sc.get_last_rms_error();
+    }
 
     if (!skip_solve)
     {

source/source_esolver/lcao_others.cpp

@@ -38,6 +38,8 @@ void ESolver_KS_LCAO<TK, TR>::others(BaseCell& basecell, const int istep)
     ModuleBase::timer::start("ESolver_KS_LCAO", "others");
 
     const std::string cal_type = this->inp_->calculation;
+    const std::string global_out_dir = PARAM.globalv.global_out_dir;
+    const bool gamma_only_local = PARAM.globalv.gamma_only_local;
 
     if (cal_type == "test_memory")
     {
@@ -78,7 +80,7 @@ void ESolver_KS_LCAO<TK, TR>::others(BaseCell& basecell, const int istep)
                                                    this->inp_->out_level,
                                                    orb_.get_rcutmax_Phi(),
                                                    ucell.infoNL->get_rcutmax_Beta(),
-                                                   PARAM.globalv.gamma_only_local);
+                                                   gamma_only_local);
 
     atom_arrange::search(PARAM.globalv.search_pbc,
                          GlobalV::ofs_running,
@@ -108,7 +110,7 @@ void ESolver_KS_LCAO<TK, TR>::others(BaseCell& basecell, const int istep)
     // (2)For each atom, calculate the adjacent atoms in different cells
     // and allocate the space for H(R) and S(R).
     // If k point is used here, allocate HlocR after atom_arrange.
-    this->RA.for_2d(ucell, this->gd, this->pv, PARAM.globalv.gamma_only_local, orb_.cutoffs());
+    this->RA.for_2d(ucell, this->gd, this->pv, gamma_only_local, orb_.cutoffs());
 
     // 2. density matrix extrapolation
 
@@ -175,14 +177,14 @@ void ESolver_KS_LCAO<TK, TR>::others(BaseCell& basecell, const int istep)
 
     // pelec should be initialized before these calculations
     elecstate::init_scf(ucell, this->Pgrid, this->sf.strucFac, this->locpp.numeric, 
-		    istep, PARAM.globalv.global_out_dir, *this->inp_, this->pelec);
+		    istep, global_out_dir, *this->inp_, this->pelec);
 
     // self consistent calculations for electronic ground state
     if (cal_type == "get_pchg")
     {
         std::cout << FmtCore::format("\n * * * * * *\n << Start %s.\n", "getting partial charge");
         Get_pchg_lcao get_pchg(this->psi, &(this->pv));
-        if (PARAM.globalv.gamma_only_local)
+        if (gamma_only_local)
         {
             get_pchg.begin(this->chr.rho,
                            this->pelec->wg,
@@ -196,7 +198,7 @@ void ESolver_KS_LCAO<TK, TR>::others(BaseCell& basecell, const int istep)
                            this->Pgrid,
                            &this->gd,
                            this->kv,
-                           PARAM.globalv.global_out_dir,
+                           global_out_dir,
                            GlobalV::ofs_running);
         }
         else
@@ -215,7 +217,7 @@ void ESolver_KS_LCAO<TK, TR>::others(BaseCell& basecell, const int istep)
                            this->Pgrid,
                            &this->gd,
                            this->kv,
-                           PARAM.globalv.global_out_dir,
+                           global_out_dir,
                            GlobalV::ofs_running,
                            this->inp_->if_separate_k,
                            this->chr.ngmc);
@@ -226,7 +228,7 @@ void ESolver_KS_LCAO<TK, TR>::others(BaseCell& basecell, const int istep)
     {
         std::cout << FmtCore::format("\n * * * * * *\n << Start %s.\n", "getting wave function");
         Get_wf_lcao get_wf(this->pelec);
-        if (PARAM.globalv.gamma_only_local)
+        if (gamma_only_local)
         {
             get_wf.begin(ucell,
                          this->psi,
@@ -241,7 +243,7 @@ void ESolver_KS_LCAO<TK, TR>::others(BaseCell& basecell, const int istep)
                          this->inp_->nbands,
                          this->inp_->nspin,
                          PARAM.globalv.nlocal,
-                         PARAM.globalv.global_out_dir,
+                         global_out_dir,
                          GlobalV::ofs_running);
         }
         else
@@ -259,7 +261,7 @@ void ESolver_KS_LCAO<TK, TR>::others(BaseCell& basecell, const int istep)
                          this->inp_->nbands,
                          this->inp_->nspin,
                          PARAM.globalv.nlocal,
-                         PARAM.globalv.global_out_dir,
+                         global_out_dir,
                          GlobalV::ofs_running);
         }
         std::cout << FmtCore::format(" >> Finish %s.\n * * * * * *\n", "getting wave function");

source/source_estate/elecstate_print.cpp

@@ -44,7 +44,8 @@ void print_scf_iterinfo(const std::string& ks_solver,
                         const std::vector<double>& drho,
                         const int& wrho,
                         const double& time,
-                        const int& wtime)
+                        const int& wtime,
+                        const double& ds_rms)
 {
     std::map<std::string, std::string> iter_header_dict
         = {{"cg", "CG"},
@@ -91,6 +92,12 @@ void print_scf_iterinfo(const std::string& ks_solver,
     {
         td_fmt.emplace_back(" %" + std::to_string(wrho) + ".4e");
     }
+    // DeltaSpin RMS column (optional, same width/format as DRHO/DKIN)
+    if (ds_rms >= 0)
+    {
+        th_fmt.emplace_back(" %" + std::to_string(wrho) + "s");
+        td_fmt.emplace_back(" %" + std::to_string(wrho) + ".4e");
+    }
     // time column, trivial
     th_fmt.emplace_back(" %" + std::to_string(wtime) + "s\n");
     td_fmt.emplace_back(" %" + std::to_string(wtime) + ".2f\n");
@@ -132,6 +139,13 @@ void print_scf_iterinfo(const std::string& ks_solver,
         titles.push_back(FmtCore::center("DKIN", wrho));
         values.push_back(drho[1]);
     }
+    // DeltaSpin RMS column: shown only when a valid RMS value is provided (>= 0).
+    // Placed after DKIN (if any) and before TIME.
+    if (ds_rms >= 0)
+    {
+        titles.push_back(FmtCore::center("RMS", wrho));
+        values.push_back(ds_rms);
+    }
     titles.push_back(FmtCore::center("TIME/s", wtime));
     values.push_back(time);
     std::string buf;
@@ -168,7 +182,8 @@ void print_etot(const Magnetism& magnet,
                 const double& duration,
                 const double& pw_diag_thr,
                 const double& avg_iter,
-                const bool print)
+                const bool print,
+                const double& ds_rms)
 {
     ModuleBase::TITLE("energy", "print_etot");
     const int iter = iter_in;
@@ -395,7 +410,8 @@ void print_etot(const Magnetism& magnet,
                                       drho,
                                       12,
                                       duration,
-                                      6);
+                                      6,
+                                      ds_rms);
     }
     return;
 }

source/source_estate/elecstate_print.h

@@ -17,6 +17,7 @@ namespace elecstate
                     const double& duration,
                     const double& pw_diag_thr = 0,
                     const double& avg_iter = 0,
-                    bool print = true);
+                    bool print = true,
+                    const double& ds_rms = -1.0);
 }
 #endif

source/source_io/module_ctrl/ctrl_output_pw.cpp

@@ -10,6 +10,7 @@
 #include "../module_wf/get_wf_pw.h"
 #include "../module_wf/write_wfc_pw.h" // use write_wfc_pw
 #include "source_base/formatter.h"
+#include "source_lcao/module_deltaspin/lambda_loop_helper.h"
 #include "source_lcao/module_deltaspin/spin_constrain.h"
 #include "source_pw/module_pwdft/elecond.h"
 #include "source_pw/module_pwdft/onsite_proj.h" // use projector
@@ -214,7 +215,7 @@ void ModuleIO::ctrl_scf_pw(const int istep,
     {
         spinconstrain::SpinConstrain<std::complex<double>>& sc = spinconstrain::SpinConstrain<std::complex<double>>::getScInstance();
         sc.cal_mi_pw();
-        sc.print_Mag_Force(GlobalV::ofs_running);
+        spinconstrain::print_Mag_Force(sc, GlobalV::ofs_running);
     }
 
     //------------------------------------------------------------------

source/source_io/module_ctrl/ctrl_scf_lcao.cpp

@@ -25,6 +25,7 @@
 #include "../module_dm/write_dmr.h"                           // use ModuleIO::write_dmr()
 #include "../module_dos/write_dos_lcao.h"                      // use ModuleIO::write_dos_lcao()
 #include "../module_wf/write_wfc_nao.h"                       // use ModuleIO::write_wfc_nao()
+#include "source_lcao/module_deltaspin/lambda_loop_helper.h"   // print_Mi / print_Mag_Force free functions
 #include "source_lcao/module_deltaspin/spin_constrain.h"   // use spinconstrain::SpinConstrain<TK>
 #include "source_lcao/module_operator_lcao/ekinetic.h" // use hamilt::EKinetic
 #ifdef __MLALGO
@@ -554,8 +555,8 @@ void ModuleIO::ctrl_scf_lcao(UnitCell& ucell,
     {
         spinconstrain::SpinConstrain<TK>& sc = spinconstrain::SpinConstrain<TK>::getScInstance();
         sc.cal_mi_lcao(istep);
-        sc.print_Mi(GlobalV::ofs_running);
-        sc.print_Mag_Force(GlobalV::ofs_running);
+        spinconstrain::print_Mi(sc, GlobalV::ofs_running);
+        spinconstrain::print_Mag_Force(sc, GlobalV::ofs_running);
     }
 
     //------------------------------------------------------------------

source/source_lcao/module_deltaspin/CMakeLists.txt

@@ -8,8 +8,8 @@ list(APPEND objects
     cal_mw_from_lambda.cpp
     template_helpers.cpp
     deltaspin_lcao.cpp
-    sc_parse_json.cpp
     cal_mw_helper.cpp
+    mi_tools.cpp
 )
 
 add_library(

source/source_lcao/module_deltaspin/basic_funcs.cpp

@@ -1,8 +1,8 @@
 #include "basic_funcs.h"
 
 #include <iostream>
-#include "source_base/formatter.h"
 #include "source_base/constants.h"
+#include "source_base/formatter.h"
 
 double maxval_abs_2d(const std::vector<ModuleBase::Vector3<double>>& array)
 {
@@ -142,8 +142,13 @@ void print_2d(const std::string info, const std::vector<ModuleBase::Vector3<doub
     for (const auto &row : array)
     {
         iat += 1;
-        if (nspin == 2) { ofs << FmtCore::format("ATOM %6d %20.10f\n", iat, row.z*unit_convert);
-        } else if (nspin == 4) { ofs << FmtCore::format("ATOM %6d %20.10f %20.10f %20.10f\n", iat, row.x*unit_convert, row.y*unit_convert, row.z*unit_convert);
-}
+        if (nspin == 2)
+        {
+            ofs << FmtCore::format(" ATOM %6d %20.10f\n", iat, row.z*unit_convert);
+        }
+        else if (nspin == 4)
+        {
+            ofs << FmtCore::format(" ATOM %6d %20.10f %20.10f %20.10f\n", iat, row.x*unit_convert, row.y*unit_convert, row.z*unit_convert);
+        }
     }
 }