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feature: add the output of energy for all esolver types in abacus.json #4413

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merged 2 commits into from
Jun 18, 2024
Merged

feature: add the output of energy for all esolver types in abacus.json #4413

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09f1e3e
feature: add the output of energy for all esolver in abacus.json
pxlxingliang Jun 17, 2024
7a261bd
using const input paramter in json output functions
pxlxingliang Jun 18, 2024
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3 changes: 1 addition & 2 deletions source/module_esolver/esolver_ks.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -615,9 +615,8 @@ void ESolver_KS<T, Device>::runner(const int istep, UnitCell& ucell)

#ifdef __RAPIDJSON
// 14) add Json of efermi energy converge
Json::add_output_efermi_energy_converge(
Json::add_output_efermi_converge(
this->pelec->eferm.ef * ModuleBase::Ry_to_eV,
this->pelec->f_en.etot * ModuleBase::Ry_to_eV,
this->conv_elec
);
#endif //__RAPIDJSON
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19 changes: 9 additions & 10 deletions source/module_io/json_output/output_info.cpp
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Expand Up @@ -41,9 +41,9 @@ namespace Json
}

void add_output_cell_coo_stress_force(
UnitCell *ucell,
ModuleBase::matrix force, double fac,
ModuleBase::matrix stress, double unit_transform
const UnitCell *ucell,
const ModuleBase::matrix force, const double fac,
const ModuleBase::matrix stress, const double unit_transform
) {
int iat = 0;
const double output_acc = 1.0e-8;
Expand Down Expand Up @@ -131,15 +131,14 @@ namespace Json

}

void add_output_efermi_energy_converge(double efermi, double energy ,bool scf_converge ){
void add_output_efermi_converge(const double efermi, const bool scf_converge ){
Json::AbacusJson::add_json({"output",-1,"e_fermi"}, efermi,false);
Json::AbacusJson::add_json({"output",-1,"energy"}, energy,false);
Json::AbacusJson::add_json({"output",-1,"scf_converge"}, scf_converge,false);

// Json::AbacusJson::add_Json(efermi,false,"output",-1,"e_fermi");
// Json::AbacusJson::add_Json(energy,false,"output",-1,"energy");
// Json::AbacusJson::add_Json(scf_converge,false,"output",-1,"scf_converge");

}

void add_output_energy(const double energy)
{
Json::AbacusJson::add_json({"output",-1,"energy"}, energy,false);
}

void add_output_scf_mag(
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13 changes: 7 additions & 6 deletions source/module_io/json_output/output_info.h
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Expand Up @@ -18,16 +18,17 @@ namespace Json
void init_output_array_obj();

void add_output_cell_coo_stress_force(
UnitCell *ucell,
ModuleBase::matrix force, double fac,
ModuleBase::matrix stress, double unit_transform
const UnitCell *ucell,
const ModuleBase::matrix force, const double fac,
const ModuleBase::matrix stress, const double unit_transform
);

void add_output_efermi_energy_converge(double efermi, double energy ,bool scf_converge );
void add_output_efermi_converge(const double efermi, const bool scf_converge );
void add_output_energy(const double energy );

void add_output_scf_mag(
double total_mag, double absolute_mag,
double energy, double ediff, double drho,double time
const double total_mag, const double absolute_mag,
const double energy, const double ediff, const double drho,const double time
);

#endif
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5 changes: 5 additions & 0 deletions source/module_relax/relax_driver.cpp
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Expand Up @@ -132,6 +132,11 @@ void Relax_Driver::relax_driver(ModuleESolver::ESolver *p_esolver)
GlobalV::ofs_running << "\n%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl;
}
}

#ifdef __RAPIDJSON
// add the energy to outout
Json::add_output_energy(p_esolver->cal_energy() * ModuleBase::Ry_to_eV);
#endif
}
#ifdef __RAPIDJSON
//add Json of cell coo stress force
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