@@ -219,10 +219,10 @@ void ESolver_DoubleXC<TK, TR>::iter_finish(UnitCell& ucell, const int istep, int
219
219
this ->pelec ->pot ->update_from_charge (&this ->chr_base , &ucell);
220
220
this ->pelec ->f_en .descf = 0.0 ;
221
221
this ->pelec ->cal_energies (2 );
222
- std::cout<<" in deepks etot------" <<std::endl;
223
- this ->pelec ->f_en .print_all ();
224
- std::cout<<" in deepks etot------" <<std::endl;
225
- GlobalV::ofs_running << std::setprecision (15 ) << " in deepks etot: etot of target functional (Ry) " << this ->pelec ->f_en .etot << std::endl;
222
+ // std::cout<<"in deepks etot------"<<std::endl;
223
+ // this->pelec->f_en.print_all();
224
+ // std::cout<<"in deepks etot------"<<std::endl;
225
+ // GlobalV::ofs_running << std::setprecision(15) << " in deepks etot: etot of target functional (Ry) " << this->pelec->f_en.etot << std::endl;
226
226
227
227
// update p_hamilt using output charge density
228
228
if (PARAM.inp .deepks_v_delta > 0 && PARAM.inp .vl_in_h )
@@ -278,11 +278,11 @@ void ESolver_DoubleXC<TK, TR>::iter_finish(UnitCell& ucell, const int istep, int
278
278
this ->pelec_base ->f_en .demet = this ->pelec ->f_en .demet ;
279
279
this ->pelec_base ->f_en .descf = 0.0 ; // set descf to 0
280
280
this ->pelec_base ->cal_energies (2 ); // 2 means Kohn-Sham functional
281
- std::cout<<" in double_xc------" <<std::endl;
282
- this ->pelec_base ->f_en .print_all ();
283
- std::cout<<" in double_xc------" <<std::endl;
284
-
285
- GlobalV::ofs_running << std::setprecision ( 15 ) << " etot of base functional (Ry) " << pelec_base-> f_en . etot << std::endl;
281
+ // std::cout<<"in double_xc------"<<std::endl;
282
+ // this->pelec_base->f_en.print_all();
283
+ // std::cout<<"in double_xc------"<<std::endl;
284
+ // GlobalV::ofs_running << std::setprecision(15) << " etot of base functional (Ry) " << pelec_base->f_en.etot << std::endl;
285
+
286
286
const std::string file_ebase = deepks_interface.get_filename (" ebase" , PARAM.inp .deepks_out_labels , iter);
287
287
LCAO_deepks_io::save_npy_e (pelec_base->f_en .etot , file_ebase, GlobalV::MY_RANK);
288
288
0 commit comments