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Merged
merged 6 commits into from
Mar 5, 2025
Merged

Refactor:Modify the output functions in elecstate. #5954

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3cb15fd
change the func print_band
A-006 Mar 4, 2025
dfd8402
change the func print_format
A-006 Mar 4, 2025
fd66fa0
change the func print_value
A-006 Mar 4, 2025
25b1e40
change print value
A-006 Mar 4, 2025
f3fd3f7
add change
A-006 Mar 4, 2025
4d8c353
Merge branch 'develop' into elecstate1
A-006 Mar 4, 2025
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17 changes: 0 additions & 17 deletions source/module_elecstate/elecstate.h
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Original file line number Diff line number Diff line change
Expand Up @@ -166,23 +166,6 @@ class ElecState
ModuleBase::matrix ekb; ///< band energy at each k point, each band.
ModuleBase::matrix wg; ///< occupation weight for each k-point and band

public: // print something. See elecstate_print.cpp
void print_etot(const Magnetism& magnet,
const bool converged,
const int& iter,
const double& scf_thr,
const double& scf_thr_kin,
const double& duration,
const int printe,
const double& pw_diag_thr = 0,
const double& avg_iter = 0,
bool print = true);
void print_format(const std::string& name, const double& value);

void print_band(const int& ik, const int& printe, const int& iter);

void print_eigenvalue(std::ofstream& ofs);

public:
// calculate ebands for all k points and all occupied bands
void calEBand();
Expand Down
136 changes: 70 additions & 66 deletions source/module_elecstate/elecstate_print.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -149,19 +149,21 @@ void print_scf_iterinfo(const std::string& ks_solver,
}
/// @brief print and check for band energy and occupations
/// @param ofs
void ElecState::print_eigenvalue(std::ofstream& ofs)
void print_eigenvalue(const ModuleBase::matrix& ekb,
const ModuleBase::matrix& wg,
const K_Vectors* klist,
std::ofstream& ofs)
{
bool wrong = false;
const int nks = this->klist->get_nks();
const int nkstot = this->klist->get_nkstot();
bool wrong = false;
const int nks = klist->get_nks();
const int nkstot = klist->get_nkstot();
for (int ik = 0; ik < nks; ++ik)
{
for (int ib = 0; ib < this->ekb.nc; ++ib)
for (int ib = 0; ib < ekb.nc; ++ib)
{
if (std::abs(this->ekb(ik, ib)) > 1.0e10)
if (std::abs(ekb(ik, ib)) > 1.0e10)
{
GlobalV::ofs_warning << " ik=" << ik + 1 << " ib=" << ib + 1 << " " << this->ekb(ik, ib) << " Ry"
<< std::endl;
GlobalV::ofs_warning << " ik=" << ik + 1 << " ib=" << ib + 1 << " " << ekb(ik, ib) << " Ry" << std::endl;
wrong = true;
}
}
Expand All @@ -175,7 +177,7 @@ void ElecState::print_eigenvalue(std::ofstream& ofs)
}

std::string filename = PARAM.globalv.global_out_dir + PARAM.globalv.log_file;
std::vector<int> ngk_tot = this->klist->ngk;
std::vector<int> ngk_tot = klist->ngk;

#ifdef __MPI
MPI_Allreduce(MPI_IN_PLACE, ngk_tot.data(), nks, MPI_INT, MPI_SUM, POOL_WORLD);
Expand Down Expand Up @@ -214,16 +216,16 @@ void ElecState::print_eigenvalue(std::ofstream& ofs)
std::ofstream ofs_eig(filename.c_str(), std::ios::app);
ofs_eig << std::setprecision(5);
ofs_eig << std::setiosflags(std::ios::showpoint);
ofs_eig << " " << this->klist->ik2iktot[ik] + 1 - is * nkstot_np << "/" << nkstot_np
<< " kpoint (Cartesian) = " << this->klist->kvec_c[ik].x << " " << this->klist->kvec_c[ik].y
<< " " << this->klist->kvec_c[ik].z << " (" << ngk_tot[ik] << " pws)" << std::endl;
ofs_eig << " " << klist->ik2iktot[ik] + 1 - is * nkstot_np << "/" << nkstot_np
<< " kpoint (Cartesian) = " << klist->kvec_c[ik].x << " " << klist->kvec_c[ik].y
<< " " << klist->kvec_c[ik].z << " (" << ngk_tot[ik] << " pws)" << std::endl;

ofs_eig << std::setprecision(6);
ofs_eig << std::setiosflags(std::ios::showpoint);
for (int ib = 0; ib < this->ekb.nc; ib++)
for (int ib = 0; ib < ekb.nc; ib++)
{
ofs_eig << std::setw(8) << ib + 1 << std::setw(15) << this->ekb(ik, ib) * ModuleBase::Ry_to_eV
<< std::setw(15) << this->wg(ik, ib) << std::endl;
ofs_eig << std::setw(8) << ib + 1 << std::setw(15) << ekb(ik, ib) * ModuleBase::Ry_to_eV
<< std::setw(15) << wg(ik, ib) << std::endl;
}
ofs_eig << std::endl;
ofs_eig.close();
Expand All @@ -242,16 +244,20 @@ void ElecState::print_eigenvalue(std::ofstream& ofs)
/// @param ik: index of kpoints
/// @param printe: print energy every 'printe' electron iteration.
/// @param iter: index of iterations
void ElecState::print_band(const int& ik, const int& printe, const int& iter)
void print_band(const ModuleBase::matrix& ekb,
const ModuleBase::matrix& wg,
const K_Vectors* klist,
const int& ik,
const int& printe,
const int& iter)
{
// check the band energy.
bool wrong = false;
for (int ib = 0; ib < PARAM.globalv.nbands_l; ++ib)
{
if (std::abs(this->ekb(ik, ib)) > 1.0e10)
if (std::abs(ekb(ik, ib)) > 1.0e10)
{
GlobalV::ofs_warning << " ik=" << ik + 1 << " ib=" << ib + 1 << " " << this->ekb(ik, ib) << " Ry"
<< std::endl;
GlobalV::ofs_warning << " ik=" << ik + 1 << " ib=" << ib + 1 << " " << ekb(ik, ib) << " Ry" << std::endl;
wrong = true;
}
}
Expand All @@ -265,16 +271,16 @@ void ElecState::print_band(const int& ik, const int& printe, const int& iter)
if (printe > 0 && ((iter + 1) % printe == 0))
{
GlobalV::ofs_running << std::setprecision(6);
GlobalV::ofs_running << " Energy (eV) & Occupations for spin=" << this->klist->isk[ik] + 1
GlobalV::ofs_running << " Energy (eV) & Occupations for spin=" << klist->isk[ik] + 1
<< " K-point=" << ik + 1 << std::endl;
GlobalV::ofs_running << std::setiosflags(std::ios::showpoint);
for (int ib = 0; ib < PARAM.globalv.nbands_l; ib++)
{
GlobalV::ofs_running << " " << std::setw(6) << ib + 1 << std::setw(15)
<< this->ekb(ik, ib) * ModuleBase::Ry_to_eV;
<< ekb(ik, ib) * ModuleBase::Ry_to_eV;
// for the first electron iteration, we don't have the energy
// spectrum, so we can't get the occupations.
GlobalV::ofs_running << std::setw(15) << this->wg(ik, ib);
GlobalV::ofs_running << std::setw(15) << wg(ik, ib);
GlobalV::ofs_running << std::endl;
}
}
Expand All @@ -291,25 +297,25 @@ void ElecState::print_band(const int& ik, const int& printe, const int& iter)
/// @param pw_diag_thr: threshold for diagonalization
/// @param avg_iter: averaged diagonalization iteration of each scf iteration
/// @param print: if print to screen
void ElecState::print_etot(const Magnetism& magnet,
const bool converged,
const int& iter_in,
const double& scf_thr,
const double& scf_thr_kin,
const double& duration,
const int printe,
const double& pw_diag_thr,
const double& avg_iter,
const bool print)
void print_etot(const Magnetism& magnet,
const ElecState& elec,
const bool converged,
const int& iter_in,
const double& scf_thr,
const double& scf_thr_kin,
const double& duration,
const int printe,
const double& pw_diag_thr,
const double& avg_iter,
const bool print)
{
ModuleBase::TITLE("energy", "print_etot");
const int iter = iter_in;
const int nrxx = this->charge->nrxx;
const int nxyz = this->charge->nxyz;
const int nrxx = elec.charge->nrxx;
const int nxyz = elec.charge->nxyz;

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

GlobalV::ofs_running << "\n Density error is " << scf_thr << std::endl;

if (PARAM.inp.basis_type == "pw")
Expand All @@ -324,46 +330,46 @@ void ElecState::print_etot(const Magnetism& magnet,
{
int n_order = std::max(0, Occupy::gaussian_type);
titles.push_back("E_KohnSham");
energies_Ry.push_back(this->f_en.etot);
energies_Ry.push_back(elec.f_en.etot);
titles.push_back("E_KS(sigma->0)");
energies_Ry.push_back(this->f_en.etot - this->f_en.demet / (2 + n_order));
energies_Ry.push_back(elec.f_en.etot - elec.f_en.demet / (2 + n_order));
titles.push_back("E_Harris");
energies_Ry.push_back(this->f_en.etot_harris);
energies_Ry.push_back(elec.f_en.etot_harris);
titles.push_back("E_band");
energies_Ry.push_back(this->f_en.eband);
energies_Ry.push_back(elec.f_en.eband);
titles.push_back("E_one_elec");
energies_Ry.push_back(this->f_en.eband + this->f_en.deband);
energies_Ry.push_back(elec.f_en.eband + elec.f_en.deband);
titles.push_back("E_Hartree");
energies_Ry.push_back(this->f_en.hartree_energy);
energies_Ry.push_back(elec.f_en.hartree_energy);
titles.push_back("E_xc");
energies_Ry.push_back(this->f_en.etxc - this->f_en.etxcc);
energies_Ry.push_back(elec.f_en.etxc - elec.f_en.etxcc);
titles.push_back("E_Ewald");
energies_Ry.push_back(this->f_en.ewald_energy);
energies_Ry.push_back(elec.f_en.ewald_energy);
titles.push_back("E_entropy(-TS)");
energies_Ry.push_back(this->f_en.demet);
energies_Ry.push_back(elec.f_en.demet);
titles.push_back("E_descf");
energies_Ry.push_back(this->f_en.descf);
energies_Ry.push_back(elec.f_en.descf);
titles.push_back("E_LocalPP");
energies_Ry.push_back(this->f_en.e_local_pp);
energies_Ry.push_back(elec.f_en.e_local_pp);
std::string vdw_method = PARAM.inp.vdw_method;
if (vdw_method == "d2") // Peize Lin add 2014-04, update 2021-03-09
{
titles.push_back("E_vdwD2");
energies_Ry.push_back(this->f_en.evdw);
energies_Ry.push_back(elec.f_en.evdw);
}
else if (vdw_method == "d3_0" || vdw_method == "d3_bj") // jiyy add 2019-05, update 2021-05-02
{
titles.push_back("E_vdwD3");
energies_Ry.push_back(this->f_en.evdw);
energies_Ry.push_back(elec.f_en.evdw);
}
titles.push_back("E_exx");
energies_Ry.push_back(this->f_en.exx);
energies_Ry.push_back(elec.f_en.exx);
if (PARAM.inp.imp_sol)
{
titles.push_back("E_sol_el");
energies_Ry.push_back(this->f_en.esol_el);
energies_Ry.push_back(elec.f_en.esol_el);
titles.push_back("E_sol_cav");
energies_Ry.push_back(this->f_en.esol_cav);
energies_Ry.push_back(elec.f_en.esol_cav);
}
if (PARAM.inp.efield_flag)
{
Expand All @@ -380,43 +386,43 @@ void ElecState::print_etot(const Magnetism& magnet,
if (PARAM.inp.deepks_scf) // caoyu add 2021-08-10
{
titles.push_back("E_DeePKS");
energies_Ry.push_back(this->f_en.edeepks_delta);
energies_Ry.push_back(elec.f_en.edeepks_delta);
}
#endif
}
else
{
titles.push_back("E_KohnSham");
energies_Ry.push_back(this->f_en.etot);
energies_Ry.push_back(elec.f_en.etot);
titles.push_back("E_Harris");
energies_Ry.push_back(this->f_en.etot_harris);
energies_Ry.push_back(elec.f_en.etot_harris);
}

if (PARAM.globalv.two_fermi)
{
titles.push_back("E_Fermi_up");
energies_Ry.push_back(this->eferm.ef_up);
energies_Ry.push_back(elec.eferm.ef_up);
titles.push_back("E_Fermi_dw");
energies_Ry.push_back(this->eferm.ef_dw);
energies_Ry.push_back(elec.eferm.ef_dw);
}
else
{
titles.push_back("E_Fermi");
energies_Ry.push_back(this->eferm.ef);
energies_Ry.push_back(elec.eferm.ef);
}
if (PARAM.inp.out_bandgap)
{
if (!PARAM.globalv.two_fermi)
{
titles.push_back("E_bandgap");
energies_Ry.push_back(this->bandgap);
energies_Ry.push_back(elec.bandgap);
}
else
{
titles.push_back("E_bandgap_up");
energies_Ry.push_back(this->bandgap_up);
energies_Ry.push_back(elec.bandgap_up);
titles.push_back("E_bandgap_dw");
energies_Ry.push_back(this->bandgap_dw);
energies_Ry.push_back(elec.bandgap_dw);
}
}
energies_eV.resize(energies_Ry.size());
Expand Down Expand Up @@ -457,8 +463,8 @@ void ElecState::print_etot(const Magnetism& magnet,
6,
mag,
10,
this->f_en.etot * ModuleBase::Ry_to_eV,
this->f_en.etot_delta * ModuleBase::Ry_to_eV,
elec.f_en.etot * ModuleBase::Ry_to_eV,
elec.f_en.etot_delta * ModuleBase::Ry_to_eV,
16,
drho,
12,
Expand All @@ -471,12 +477,10 @@ void ElecState::print_etot(const Magnetism& magnet,
/// @brief function to print name, value and value*Ry_to_eV
/// @param name: name
/// @param value: value
void ElecState::print_format(const std::string& name, const double& value)
void print_format(const std::string& name, const double& value)
{
GlobalV::ofs_running << std::setiosflags(std::ios::showpos);
std::stringstream name2;
name2 << name;
GlobalV::ofs_running << " " << std::setw(16) << name2.str() << std::setw(30) << value << std::setw(30)
GlobalV::ofs_running << " " << std::setw(16) << name << std::setw(30) << value << std::setw(30)
<< value * ModuleBase::Ry_to_eV << std::endl;
GlobalV::ofs_running << std::resetiosflags(std::ios::showpos);
return;
Expand Down
33 changes: 33 additions & 0 deletions source/module_elecstate/elecstate_print.h
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Original file line number Diff line number Diff line change
@@ -0,0 +1,33 @@
#ifndef ELECSATE_PRINT_H
#define ELECSATE_PRINT_H
#include "module_elecstate/elecstate.h"
namespace elecstate
{
void print_band(const ModuleBase::matrix& ekb,
const ModuleBase::matrix& wg,
const K_Vectors* klist,
const int& ik,
const int& printe,
const int& iter);

void print_format(const std::string& name,
const double& value);

void print_eigenvalue(const ModuleBase::matrix& ekb,
const ModuleBase::matrix& wg,
const K_Vectors* klist,
std::ofstream& ofs);

void print_etot(const Magnetism& magnet,
const ElecState& elec,
const bool converged,
const int& iter_in,
const double& scf_thr,
const double& scf_thr_kin,
const double& duration,
const int printe,
const double& pw_diag_thr = 0,
const double& avg_iter = 0,
bool print = true);
}
#endif
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