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remove some output info for debugging in esolver_double_xc
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source/source_esolver/esolver_double_xc.cpp

Lines changed: 9 additions & 9 deletions
Original file line numberDiff line numberDiff line change
@@ -219,10 +219,10 @@ void ESolver_DoubleXC<TK, TR>::iter_finish(UnitCell& ucell, const int istep, int
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this->pelec->pot->update_from_charge(&this->chr_base, &ucell);
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this->pelec->f_en.descf = 0.0;
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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;
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// update p_hamilt using output charge density
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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
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this->pelec_base->f_en.demet = this->pelec->f_en.demet;
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this->pelec_base->f_en.descf = 0.0; // set descf to 0
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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+
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const std::string file_ebase = deepks_interface.get_filename("ebase", PARAM.inp.deepks_out_labels, iter);
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LCAO_deepks_io::save_npy_e(pelec_base->f_en.etot, file_ebase, GlobalV::MY_RANK);
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