Formatting output styles

anphon/dynamical.cpp

@@ -43,9 +43,14 @@ void Dynamical::setup_dynamical(std::string mode)
     UPLO = 'U';
 
     if (mympi->my_rank == 0) {
-        std::cout << std::endl << std::endl;
-        std::cout << " ------------------------------------------------------------" << std::endl << std::endl;
-        if (nonanalytic == 1) {
+        std::cout << std::endl;
+        std::cout << " Dynamical matrix" << std::endl;
+        std::cout << " ================" << std::endl;
+        if (nonanalytic == 0) {
+            std::cout << std::endl;
+            std::cout << "  NONANALYTIC = 0 : No non-analytic correction. " << std::endl;
+            std::cout << std::endl;
+        } else if (nonanalytic == 1) {
             std::cout << std::endl;
             std::cout << "  NONANALYTIC = 1 : Non-analytic part of the dynamical matrix will be included " << std::endl;
             std::cout << "                    by the Parlinski's method." << std::endl;
@@ -57,6 +62,8 @@ void Dynamical::setup_dynamical(std::string mode)
             std::cout << "                    by the mixed-space approach." << std::endl;
             std::cout << std::endl;
         }
+        std::cout << " ------------------------------------------------------------" << std::endl << std::endl;
+
     }
 
     memory->allocate(xshift_s, 27, 3);
@@ -599,7 +606,7 @@ void Dynamical::diagonalize_dynamical_all()
     }
 
     if (mympi->my_rank == 0) {
-        std::cout << "done !" << std::endl;
+        std::cout << "done!" << std::endl;
     }
 }
 

anphon/gruneisen.cpp

@@ -152,7 +152,7 @@ void Gruneisen::calc_gruneisen()
     memory->deallocate(dfc2_reciprocal);
 
     if (mympi->my_rank == 0) {
-        std::cout << " done !" << std::endl;
+        std::cout << "done!" << std::endl;
     }
 }
 

anphon/isotope.cpp

@@ -50,9 +50,8 @@ void Isotope::setup_isotope_scattering()
 
 
         if (mympi->my_rank == 0) {
-            std::cout << std::endl;
             std::cout << " ISOTOPE >= 1: Isotope scattering effects will be considered" << std::endl;
-            std::cout << "              with the following scattering factors." << std::endl;
+            std::cout << "               with the following scattering factors." << std::endl;
 
             for (i = 0; i < nkd; ++i) {
                 std::cout << std::setw(5) << system->symbol_kd[i] << ":";

anphon/phonon_dos.cpp

@@ -207,7 +207,7 @@ void Dos::calc_atom_projected_dos(const unsigned int nk, double **eval, const un
     double *weight;
     double **proj;
 
-    if (mympi->my_rank == 0) std::cout << " PDOS = 1 : Calculating atom-projected phonon DOS ...";
+    if (mympi->my_rank == 0) std::cout << " PDOS = 1 : Calculating atom-projected phonon DOS ... ";
 
     memory->allocate(kmap_identity, nk);
     memory->allocate(proj, neval, nk);
@@ -255,7 +255,7 @@ void Dos::calc_atom_projected_dos(const unsigned int nk, double **eval, const un
     memory->deallocate(proj);
     memory->deallocate(kmap_identity);
 
-    if (mympi->my_rank == 0) std::cout << " done." << std::endl;
+    if (mympi->my_rank == 0) std::cout << " done!" << std::endl;
 }
 
 
@@ -359,7 +359,7 @@ void Dos::calc_two_phonon_dos(const unsigned int n, double *energy, double ***re
     memory->deallocate(k_pair);
 
     if (mympi->my_rank == 0) {
-        std::cout << "done." << std::endl;
+        std::cout << "done!" << std::endl;
     }  
 }
 
@@ -384,7 +384,7 @@ void Dos::calc_total_scattering_phase_space(double **omega, const int smearing_m
     double sps_sum1, sps_sum2;
 
     if (mympi->my_rank == 0) {
-        std::cout << " SPS = 1 : Calculating three-phonon scattering phase space ..." << std::endl;
+        std::cout << " SPS = 1 : Calculating three-phonon scattering phase space ... ";
     }
 
     memory->allocate(kmap_identity, nk);
@@ -469,7 +469,7 @@ void Dos::calc_total_scattering_phase_space(double **omega, const int smearing_m
     ret = (sps_sum1 + 2.0 * sps_sum2) / (3.0 * static_cast<double>(std::pow(ns, 3.0)));
 
     if (mympi->my_rank == 0) {
-        std::cout << "done." << std::endl;
+        std::cout << "done!" << std::endl;
     }  
 }
 
@@ -506,7 +506,7 @@ void Dos::calc_scattering_phase_space_with_Bose(double **eval, const int smearin
 
     if (mympi->my_rank == 0) {
         std::cout << " SPS = 2 : Calculating three-phonon scattering phase space" << std::endl;
-        std::cout << "           with the Bose distribution function ..." << std::endl;
+        std::cout << "           with the Bose distribution function ...";
     }
 
     N = static_cast<int>((Tmax - Tmin) / dT) + 1;
@@ -621,7 +621,7 @@ void Dos::calc_scattering_phase_space_with_Bose(double **eval, const int smearin
     memory->deallocate(temperature);
 
     if (mympi->my_rank == 0) {
-        std::cout << " done." << std::endl;
+        std::cout << " done!" << std::endl;
     }
 }
 

anphon/phonon_velocity.cpp

@@ -150,7 +150,7 @@ void Phonon_velocity::calc_phonon_vel_mesh(double **phvel_out, double ***phvel3_
     double **vel;
 
     if (mympi->my_rank == 0) {
-        std::cout << " Calculating group velocities of phonons at uniform grid ... ";
+        std::cout << " Calculating group velocities of phonons on uniform grid ... ";
     }
 
     memory->allocate(vel, ns, 3);

anphon/phonons.cpp

@@ -142,6 +142,8 @@ void PHON::setup_base()
     kpoint->kpoint_setups(mode);
     fcs_phonon->setup(mode);
     dynamical->setup_dynamical(mode);
+    dos->setup();
+    std::cout << " Now, move on to phonon calculations." << std::endl;
 }
 
 void PHON::execute_phonons()
@@ -161,9 +163,7 @@ void PHON::execute_phonons()
 
     setup_base();
 
-    dos->setup();
     dynamical->diagonalize_dynamical_all();
-
     phonon_velocity->calc_group_velocity(kpoint->kpoint_mode);
 
     if (dos->flag_dos) {
@@ -172,14 +172,12 @@ void PHON::execute_phonons()
     }
 
     gruneisen->setup();
-
     if (gruneisen->print_gruneisen) {
         gruneisen->calc_gruneisen();
     }
 
     if (mympi->my_rank == 0) {
         writes->print_phonon_energy();
-
         writes->write_phonon_info();
 
         if (gruneisen->print_newfcs) {
@@ -217,29 +215,24 @@ void PHON::execute_RTA()
     }
 
     setup_base();
-    dos->setup();
 
     if (kpoint->kpoint_mode < 3) {
         dynamical->diagonalize_dynamical_all();
     }
-    relaxation->setup_mode_analysis();
-
-    if (!relaxation->ks_analyze_mode) {
-        writes->setup_result_io();
-    }
-
     if (kpoint->kpoint_mode == 2) {
         integration->setup_integration();
     }
+    isotope->setup_isotope_scattering();
+    isotope->calc_isotope_selfenergy_all();
 
+ //   relaxation->setup_mode_analysis();
     relaxation->setup_relaxation();
     selfenergy->setup_selfenergy();
-    isotope->setup_isotope_scattering();
-    isotope->calc_isotope_selfenergy_all();
 
     if (relaxation->ks_analyze_mode) {
         relaxation->perform_mode_analysis();
     } else {
+        writes->setup_result_io();
         conductivity->setup_kappa();
         conductivity->prepare_restart();
         conductivity->calc_anharmonic_imagself();