refactor some output information

Author: mohanchen

source/module_elecstate/module_pot/H_TDDFT_pw.cpp

@@ -114,7 +114,7 @@ void H_TDDFT_pw::cal_fixed_v(double* vl_pseudo)
     {
         return;
     }
-    std::cout << "calculate electric potential" << std::endl;
+    //std::cout << "calculate electric potential" << std::endl;
 
     ModuleBase::timer::tick("H_TDDFT_pw", "cal_fixed_v");
 
@@ -280,7 +280,7 @@ int H_TDDFT_pw::check_ncut(int t_type)
 
 void H_TDDFT_pw::update_At()
 {
-    std::cout << "calculate electric potential" << std::endl;
+    //std::cout << "calculate electric potential" << std::endl;
     // time evolve
     H_TDDFT_pw::istep++;
 
@@ -289,6 +289,9 @@ void H_TDDFT_pw::update_At()
     {
         return;
     }
+
+    ModuleBase::timer::tick("H_TDDFT_pw", "update_At");
+
     int count = 0;
     gauss_count = 0;
     trape_count = 0;
@@ -346,6 +349,8 @@ void H_TDDFT_pw::update_At()
         // total count++
         count++;
     }
+
+    ModuleBase::timer::tick("H_TDDFT_pw", "update_At");
     return;
 }
 

source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.cpp

@@ -241,7 +241,11 @@ void TDEkinetic<OperatorLCAO<TK, TR>>::init_td()
     // calculate At in cartesian coorinates.
     td_velocity.cal_cart_At(elecstate::H_TDDFT_pw::At);
     this->cart_At = td_velocity.cart_At;
-    std::cout << "cart_At: " << cart_At[0] << " " << cart_At[1] << " " << cart_At[2] << std::endl;
+
+    // mohan update 2025-04-20
+    ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "Cartesian vector potential Ax(t)", cart_At[0]);
+    ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "Cartesian vector potential Ax(t)", cart_At[1]);
+    ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "Cartesian vector potential Ax(t)", cart_At[2]);
 }
 
 template <typename TK, typename TR>

source/module_hamilt_lcao/module_tddft/snap_psibeta_half_tddft.cpp

@@ -163,7 +163,8 @@ void snap_psibeta_half_tddft(const LCAO_Orbitals& orb,
                 const ModuleBase::Vector3<double> r_coor = r_ridial[ir] * r_angular_tmp;
                 const ModuleBase::Vector3<double> tmp_r_coor = r_coor + dRa;
                 const double tmp_r_coor_norm = tmp_r_coor.norm();
-                if (tmp_r_coor_norm > Rcut1) {
+                if (tmp_r_coor_norm > Rcut1) 
+                {
                     continue;
                 }
 
@@ -181,12 +182,13 @@ void snap_psibeta_half_tddft(const LCAO_Orbitals& orb,
                 const std::complex<double> exp_iAr = std::exp(ModuleBase::IMAG_UNIT * phase);
 
                 const ModuleBase::Vector3<double> tmp_r_coor_r_commu = r_coor + R0;
-                const double temp_interpolation_value = ModuleBase::PolyInt::Polynomial_Interpolation(psi_1, mesh_r1, dk_1, tmp_r_coor_norm);
+                const double interp_v = ModuleBase::PolyInt::Polynomial_Interpolation(psi_1, 
+                      mesh_r1, dk_1, tmp_r_coor_norm);
+
                 for (int m0 = 0; m0 < 2 * L0 + 1; m0++)
                 {
                     std::complex<double> temp = exp_iAr * rly0[L0 * L0 + m0] * rly1[L1 * L1 + m1]
-                                                * temp_interpolation_value
-                                                * weights_angular;
+                                                * interp_v * weights_angular;
                     result_angular[m0] += temp;
 
                     if (calc_r)
@@ -199,7 +201,9 @@ void snap_psibeta_half_tddft(const LCAO_Orbitals& orb,
             }
 
             int index_tmp = index;
-            const double temp = ModuleBase::PolyInt::Polynomial_Interpolation(beta_r, mesh_r0, dk_0, r_ridial[ir]) * r_ridial[ir] * weights_ridial[ir];
+            const double temp = ModuleBase::PolyInt::Polynomial_Interpolation(beta_r,
+                     mesh_r0, dk_0, r_ridial[ir]) * r_ridial[ir] * weights_ridial[ir];
+
             if (!calc_r)
             {
                 for (int m0 = 0; m0 < 2 * L0 + 1; m0++)

tests/integrate/601_NO_TDDFT_CH/INPUT

@@ -9,7 +9,7 @@ calculation		md
 esolver_type    tddft
 
 #Parameter (Accuracy)
-ecutwfc			20
+ecutwfc			5
 scf_nmax		50
 
 smearing_method gaussian

tests/integrate/601_NO_TDDFT_CH/KPT

@@ -1,4 +1,4 @@
 K_POINTS
 0
 Gamma
-2 2 2 0 0 0
+1 2 1 0 0 0

tests/integrate/601_NO_TDDFT_CH/result.ref

@@ -1,5 +1,5 @@
-etotref -321.2089497177532
-etotperatomref -107.0696499059
-totalforceref 2.10083100
-totalstressref 198.29401300
-totaltimeref 14.01
+etotref -323.5397668883450
+etotperatomref -107.8465889628
+totalforceref 19.372571
+totalstressref 328.906753
+totaltimeref 2.06

tests/integrate/601_NO_TDDFT_ETRS/INPUT

@@ -5,7 +5,8 @@ calculation		md
 esolver_type    tddft
 gamma_only		0     # multiple k points
 md_type		    nve
-md_dt           0.05  # md time step
+md_dt           0.05  # MD time step
+md_nstep        2     # number of MD steps
 init_vel        1     # initial velocity
 
 # occupations of bands

tests/integrate/601_NO_TDDFT_ETRS/result.ref

@@ -1,5 +1,5 @@
-etotref -17.97090331943857
+etotref -17.97090331943867
 etotperatomref -8.9854516597
 totalforceref 48.470218
 totalstressref 85.720449
-totaltimeref 1.51
+totaltimeref 0.78

tests/integrate/601_NO_TDDFT_restart/INPUT

@@ -15,7 +15,7 @@ scf_nmax		50
 ks_solver		scalapack_gvx
 basis_type		lcao
 gamma_only		0
-md_nstep		7
+md_nstep		2
 
 mixing_type		broyden
 mixing_beta		0.7