Change dipole file name from SPIN*_DIPOLE to dipole_s*.txt

Author: AsTonyshment

source/source_esolver/esolver_ks_lcao_tddft.cpp

@@ -437,13 +437,16 @@ void ESolver_KS_LCAO_TDDFT<TR, Device>::after_scf(UnitCell& ucell, const int ist
 
     ESolver_KS_LCAO<std::complex<double>, TR>::after_scf(ucell, istep, conv_esolver);
 
+    // Output energy for sub-loop (electronic step)
+    std::cout << " Potential (Ry): " << std::setprecision(15) << this->pelec->f_en.etot << std::endl;
+
     // (1) Write dipole information
     for (int is = 0; is < PARAM.inp.nspin; is++)
     {
         if (PARAM.inp.out_dipole == 1)
         {
             std::stringstream ss_dipole;
-            ss_dipole << PARAM.globalv.global_out_dir << "SPIN" << is + 1 << "_DIPOLE";
+            ss_dipole << PARAM.globalv.global_out_dir << "dipole_s" << is + 1 << ".txt";
             ModuleIO::write_dipole(ucell, this->chr.rho_save[is], this->chr.rhopw, is, istep, ss_dipole.str());
         }
     }
@@ -481,10 +484,7 @@ void ESolver_KS_LCAO_TDDFT<TR, Device>::after_scf(UnitCell& ucell, const int ist
         }
     }
 
-    // (3) Output energy for sub-loop (electronic step)
-    std::cout << " Potential (Ry): " << std::setprecision(15) << this->pelec->f_en.etot << std::endl;
-
-    // (4) Output file for restart
+    // (3) Output file for restart
     if (PARAM.inp.out_freq_ion > 0) // default value of out_freq_ion is 0
     {
         if (istep % PARAM.inp.out_freq_ion == 0)

tools/rt-tddft-tools/dipole.py

@@ -154,9 +154,9 @@ def plot_abs(self, fig: Figure, ax: axes.Axes, directions: list = [0, 1, 2], x_r
 
 
 if __name__ == "__main__":
-    dipolefile = './SPIN1_DIPOLE'
+    dipolefile = './dipole_s1.txt'
     dipole = Dipole(dipolefile, dt=0.0024)
-    Efile=[[],[],["efield_0.dat"]]
+    Efile=[[],[],["efield_0.txt"]]
     Abs = Absorption(dipolefile, Efile, dt=0.0024)
 
     import matplotlib.pyplot as plt

tools/rt-tddft-tools/examples/Absorpation-N2/Abs_plot.py

@@ -2,9 +2,9 @@
 from abacus_plot.dipole import Absorption
 import matplotlib.pyplot as plt
 
-dipolefile = './SPIN1_DIPOLE'
+dipolefile = './dipole_s1.txt'
 dipole = Dipole(dipolefile, dt=0.0024)
-Efile=[[],[],["efield_0.dat","efield_1.dat"]]
+Efile=[[],[],["efield_0.txt","efield_1.txt"]]
 Abs = Absorption(dipolefile, Efile, dt=0.0024)
 
 fig1, ax1 = plt.subplots()