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Merged
mohanchen merged 5 commits into from
Jul 13, 2025
Merged

Update the output formats of rt-TDDFT #6381

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d4b7ccb
update the output formats of rt-TDDFT
mohanchen Jul 13, 2025
91b0ee5
update the output formats of rt-TDDFT
mohanchen Jul 13, 2025
16398a5
fix a bug
mohanchen Jul 13, 2025
903adbc
update initialized velocities
mohanchen Jul 13, 2025
afe54de
found some output information is still lacking in MD module
mohanchen Jul 13, 2025
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38 changes: 2 additions & 36 deletions source/source_esolver/esolver_ks_lcao_tddft.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -229,11 +229,8 @@ template <typename TR, typename Device>
void ESolver_KS_LCAO_TDDFT<TR, Device>::print_step()
{
std::cout << " -------------------------------------------" << std::endl;
GlobalV::ofs_running << "\n -------------------------------------------" << std::endl;
std::cout << " STEP OF ELECTRON EVOLVE : " << unsigned(totstep) << std::endl;
GlobalV::ofs_running << " STEP OF ELECTRON EVOLVE : " << unsigned(totstep) << std::endl;
std::cout << " -------------------------------------------" << std::endl;
GlobalV::ofs_running << " -------------------------------------------" << std::endl;
}
template <typename TR, typename Device>
void ESolver_KS_LCAO_TDDFT<TR, Device>::hamilt2rho_single(UnitCell& ucell,
Expand Down Expand Up @@ -321,10 +318,7 @@ void ESolver_KS_LCAO_TDDFT<TR, Device>::iter_finish(
// print occupation of each band
if (iter == 1 && istep <= 2)
{
GlobalV::ofs_running << " ---------------------------------------------------------"
<< std::endl;
GlobalV::ofs_running << " occupations of electrons" << std::endl;
GlobalV::ofs_running << " k-point state occupation" << std::endl;
GlobalV::ofs_running << " k-point State Occupations" << std::endl;
GlobalV::ofs_running << std::setiosflags(std::ios::showpoint);
GlobalV::ofs_running << std::left;
std::setprecision(6);
Expand All @@ -337,8 +331,6 @@ void ESolver_KS_LCAO_TDDFT<TR, Device>::iter_finish(
<< std::setw(12) << this->pelec->wg(ik, ib) << std::endl;
}
}
GlobalV::ofs_running << " ---------------------------------------------------------"
<< std::endl;
}

ESolver_KS_LCAO<std::complex<double>, TR>::iter_finish(ucell, istep, iter, conv_esolver);
Expand Down Expand Up @@ -471,32 +463,6 @@ void ESolver_KS_LCAO_TDDFT<TR, Device>::update_pot(UnitCell& ucell,
}
}

// print "eigen value" for tddft
// it seems uncessary to print out E_ii because the band energies are printed
/*
if (conv_esolver)
{
GlobalV::ofs_running << "----------------------------------------------------------"
<< std::endl;
GlobalV::ofs_running << " Print E=<psi_i|H|psi_i> " << std::endl;
GlobalV::ofs_running << " k-point state energy (eV)" << std::endl;
GlobalV::ofs_running << "----------------------------------------------------------"
<< std::endl;
GlobalV::ofs_running << std::setprecision(6);
GlobalV::ofs_running << std::setiosflags(std::ios::showpoint);

for (int ik = 0; ik < this->kv.get_nks(); ik++)
{
for (int ib = 0; ib < PARAM.inp.nbands; ib++)
{
GlobalV::ofs_running << " " << std::setw(7) << ik + 1
<< std::setw(7) << ib + 1
<< std::setw(10) << this->pelec->ekb(ik, ib) * ModuleBase::Ry_to_eV
<< std::endl;
}
}
}
*/
}

template <typename TR, typename Device>
Expand Down Expand Up @@ -555,7 +521,7 @@ void ESolver_KS_LCAO_TDDFT<TR, Device>::after_scf(UnitCell& ucell, const int ist
}
}
// (3) output energy for sub loop
std::cout << "Potential (Ry): " << std::setprecision(15) << this->pelec->f_en.etot <<std::endl;
std::cout << " Potential (Ry): " << std::setprecision(15) << this->pelec->f_en.etot <<std::endl;

// (4) output file for restart
if(istep % PARAM.inp.out_interval == 0)
Expand Down
4 changes: 2 additions & 2 deletions source/source_estate/elecstate_print.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -175,10 +175,10 @@ void print_etot(const Magnetism& magnet,
const int nrxx = elec.charge->nrxx;
const int nxyz = elec.charge->nxyz;

GlobalV::ofs_running << std::setprecision(12);
GlobalV::ofs_running << std::setprecision(6);
GlobalV::ofs_running << std::setiosflags(std::ios::right);

ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"Electron density deviation",scf_thr);
GlobalV::ofs_running << " Electron density deviation " << scf_thr << std::endl;

if (PARAM.inp.basis_type == "pw")
{
Expand Down
45 changes: 1 addition & 44 deletions source/source_estate/test/elecstate_print_test.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -184,7 +184,7 @@ TEST_F(ElecStatePrintTest, PrintEtot)
GlobalV::ofs_running.close();
ifs.open("test.dat", std::ios::in);
std::string str((std::istreambuf_iterator<char>(ifs)), std::istreambuf_iterator<char>());
EXPECT_THAT(str, testing::HasSubstr("Electron density deviation = 0.1"));
EXPECT_THAT(str, testing::HasSubstr("Electron density deviation 0.1"));
EXPECT_THAT(str, testing::HasSubstr("Diago Threshold = 0.1"));
EXPECT_THAT(str, testing::HasSubstr("E_KohnSham"));
EXPECT_THAT(str, testing::HasSubstr("E_vdwD2"));
Expand All @@ -198,49 +198,6 @@ TEST_F(ElecStatePrintTest, PrintEtot)
std::remove("test.dat");
}

/*
TEST_F(ElecStatePrintTest, PrintEtot2)
{
GlobalV::ofs_running.open("test.dat", std::ios::out);
bool converged = false;
int iter = 1;
double scf_thr = 0.1;
double scf_thr_kin = 0.0;
double duration = 2.0;
double pw_diag_thr = 0.1;
int avg_iter = 2;
bool print = true;
PARAM.input.out_freq_elec = 0;
elecstate.charge = new Charge;
elecstate.charge->nrxx = 100;
elecstate.charge->nxyz = 1000;
PARAM.input.imp_sol = true;
PARAM.input.efield_flag = true;
PARAM.input.gate_flag = true;
PARAM.sys.two_fermi = false;
PARAM.input.out_bandgap = true;
GlobalV::MY_RANK = 0;
PARAM.input.basis_type = "pw";
PARAM.input.scf_nmax = 100;

elecstate::print_etot(ucell.magnet,elecstate,converged, iter, scf_thr, scf_thr_kin, duration,
pw_diag_thr, avg_iter, print);

GlobalV::ofs_running.close();
ifs.open("test.dat", std::ios::in);
std::string str((std::istreambuf_iterator<char>(ifs)), std::istreambuf_iterator<char>());
EXPECT_THAT(str, testing::HasSubstr("Electron density deviation = 0.1"));
EXPECT_THAT(str, testing::HasSubstr("Diago Threshold = 0.1"));
EXPECT_THAT(str, testing::HasSubstr("E_KohnSham"));
EXPECT_THAT(str, testing::HasSubstr("E_Harris"));
EXPECT_THAT(str, testing::HasSubstr("E_Fermi"));
EXPECT_THAT(str, testing::HasSubstr("E_bandgap"));
ifs.close();
delete elecstate.charge;
std::remove("test.dat");
}
*/

TEST_F(ElecStatePrintTest, PrintEtotColorS2)
{
bool converged = false;
Expand Down
34 changes: 17 additions & 17 deletions source/source_io/output_log.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -249,7 +249,6 @@ void print_force(std::ofstream& ofs_running,
force_x.push_back(fx);
force_y.push_back(fy);
force_z.push_back(fz);

iat++;
}
}
Expand All @@ -258,16 +257,17 @@ void print_force(std::ofstream& ofs_running,
FmtTable fmt(/*titles=*/titles,
/*nrows=*/atom_label.size(),
/*formats=*/{"%8s", "%20.10f", "%20.10f", "%20.10f"},
0,
/*indent*/1,
{FmtTable::Align::RIGHT,FmtTable::Align::RIGHT});


fmt << atom_label << force_x << force_y << force_z;
table = fmt.str();
ofs_running << table << std::endl;
ofs_running << table;

if (PARAM.inp.test_force)
{
std::cout << table << std::endl;
std::cout << table;
}
}

Expand Down Expand Up @@ -311,9 +311,11 @@ void print_stress(const std::string& name, const ModuleBase::matrix& scs,

FmtTable fmt(/*titles=*/titles,
/*nrows=*/3,
/*formats=*/{"%20.10f", "%20.10f", "%20.10f"}, 0,
/*formats=*/{"%20.10f", "%20.10f", "%20.10f"},
/*indent*/1,
{FmtTable::Align::RIGHT,FmtTable::Align::RIGHT});


fmt << stress_x << stress_y << stress_z;
table = fmt.str();
ofs << table;
Expand All @@ -338,25 +340,23 @@ void print_stress(const std::string& name, const ModuleBase::matrix& scs,

void write_head(std::ofstream& ofs, const int& istep, const int& iter, const std::string& basisname)
{
ofs << std::right;
ofs << "\n";
ofs << " ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++"<< std::endl;
ofs << " --> IONIC RELAXATION STEP=" << std::setw(6) << istep+1
<< " ELECTRONIC ITERATION STEP=" << std::setw(6) << iter << "\n";
ofs << " --> #ION MOVE#" << std::setw(10) << istep+1
<< " #ELEC ITER#" << std::setw(10) << iter << "\n";
ofs << " ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++"<< std::endl;

// ofs << "\n " << basisname << " ALGORITHM --------------- ION=" << std::setw(4) << istep + 1
// << " ELEC=" << std::setw(4) << iter << "--------------------------------\n";
}
void write_head_td(std::ofstream& ofs, const int& istep, const int& estep, const int& iter, const std::string& basisname)
{
ofs << std::right;
ofs << "\n";
ofs << " ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++"<< std::endl;
ofs << " --> IONIC RELAXATION STEP=" << std::setw(6) << istep+1
<< " ELECTRON PROPAGATION STEP=" << std::setw(6) << estep
<< " ELECTRONIC ITERATION STEP=" << std::setw(6) << iter << "\n";
ofs << " ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++"<< std::endl;

// ofs << "\n " << basisname << " ALGORITHM --------------- ION=" << std::setw(4) << istep + 1
// << " ELEC=" << std::setw(4) << estep << " iter=" << std::setw(4) << iter << "--------------------------------\n";
ofs << " ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++"<< std::endl;
ofs << " --> #ION MOVE#" << std::setw(10) << istep+1
<< " #ELEC PROP#" << std::setw(10) << estep+1
<< " #ELEC ITER#" << std::setw(10) << iter << "\n";
ofs << " ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++"<< std::endl;

}
}// namespace ModuleIO
4 changes: 3 additions & 1 deletion source/source_md/md_base.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -5,7 +5,8 @@
#endif
#include "source_io/print_info.h"
#include "source_cell/update_cell.h"
MD_base::MD_base(const Parameter& param_in, UnitCell& unit_in) : mdp(param_in.mdp), ucell(unit_in)
MD_base::MD_base(const Parameter& param_in, UnitCell& unit_in)
: mdp(param_in.mdp), ucell(unit_in)
{
my_rank = param_in.globalv.myrank;
cal_stress = param_in.inp.cal_stress;
Expand Down Expand Up @@ -159,6 +160,7 @@ void MD_base::print_md(std::ofstream& ofs, const bool& cal_stress)
}

// screen output
std::cout << std::setprecision(8);
std::cout << " ------------------------------------------------------------------------------------------------"
<< std::endl;
std::cout << " " << std::left << std::setw(20) << "Energy (Ry)" << std::left << std::setw(20) << "Potential (Ry)"
Expand Down
17 changes: 8 additions & 9 deletions source/source_md/md_func.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -192,7 +192,6 @@ void init_vel(const UnitCell& unit_in,
ModuleBase::Vector3<int>* ionmbl,
ModuleBase::Vector3<double>* vel)
{
std::cout << " ----------------------------------- INIT VEL ---------------------------------------" << std::endl;
ModuleBase::Vector3<int> frozen;
get_mass_mbl(unit_in, allmass, frozen, ionmbl);
frozen_freedom = frozen.x + frozen.y + frozen.z;
Expand All @@ -211,38 +210,38 @@ void init_vel(const UnitCell& unit_in,

if (unit_in.init_vel)
{
std::cout << " READ VEL FROM STRU" << std::endl;
std::cout << " Reading velocities from STRU file" << std::endl;
read_vel(unit_in, vel);
double kinetic = 0.0;
double t_current = MD_func::current_temp(kinetic, unit_in.nat, frozen_freedom, allmass, vel);
if (restart)
{
std::cout << " RESTART MD, CURRENT TEMPERATURE IS " << t_current * ModuleBase::Hartree_to_K << " K"
std::cout << " Restart MD, current temperature is " << t_current * ModuleBase::Hartree_to_K << " K"
<< std::endl;
}
else if (temperature < 0)
{
std::cout << " UNSET INITIAL TEMPERATURE, AUTOSET TO " << t_current * ModuleBase::Hartree_to_K << " K"
std::cout << " Autoset the initial tempearture to " << t_current * ModuleBase::Hartree_to_K << " K"
<< std::endl;
temperature = t_current;
}
else
{
std::cout << " INITIAL TEMPERATURE IN INPUT = " << temperature * ModuleBase::Hartree_to_K << " K"
std::cout << " Initial temeprature from INPUT is " << temperature * ModuleBase::Hartree_to_K << " K"
<< std::endl;
std::cout << " READING TEMPERATURE FROM STRU = " << t_current * ModuleBase::Hartree_to_K << " K"
std::cout << " Reading temperature from STRU is " << t_current * ModuleBase::Hartree_to_K << " K"
<< std::endl;
std::cout << " RESCALE VEL TO INITIAL TEMPERATURE" << std::endl;
std::cout << " Rescale velocties to initial temperature" << std::endl;
rescale_vel(unit_in.nat, temperature, allmass, frozen_freedom, vel);
}
}
else
{
std::cout << " RANDOM VEL ACCORDING TO INITIAL TEMPERATURE: " << temperature * ModuleBase::Hartree_to_K << " K"
std::cout << " Random velocities according to initial temperature "
<< temperature * ModuleBase::Hartree_to_K << " K"
<< std::endl;
rand_vel(unit_in.nat, temperature, allmass, frozen_freedom, frozen, ionmbl, my_rank, vel);
}
std::cout << " ------------------------------------- DONE -----------------------------------------" << std::endl;
}

void force_virial(ModuleESolver::ESolver* p_esolver,
Expand Down
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