abacus-develop/source/source_io/print_info.cpp at develop · pplab/abacus-develop · GitHub

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#include "print_info.h"

#include "source_base/global_variable.h"

#include "source_io/module_parameter/parameter.h"

namespace ModuleIO

{

void setup_parameters(UnitCell& ucell, K_Vectors& kv)

{

ModuleBase::TITLE("ModuleIO", "setup_parameters");

if(PARAM.inp.calculation=="scf"

|| PARAM.inp.calculation=="relax"

|| PARAM.inp.calculation=="cell-relax"

|| PARAM.inp.calculation=="nscf"

|| PARAM.inp.calculation=="get_pchg"

|| PARAM.inp.calculation=="get_wf"

|| PARAM.inp.calculation=="md")

{

std::cout << " ---------------------------------------------------------" << std::endl;

if(PARAM.inp.calculation=="scf")

{

std::cout << " Self-consistent calculations for electrons" << std::endl;

}

else if(PARAM.inp.calculation=="test")

{

std::cout << " Test run" << std::endl;

}

if(PARAM.inp.calculation=="relax")

{

std::cout << " Ion relaxation calculations" << std::endl;

}

if(PARAM.inp.calculation=="cell-relax")

{

std::cout << " Cell relaxation calculations" << std::endl;

}

if(PARAM.inp.calculation=="md")

{

std::cout << " Molecular Dynamics simulations" << std::endl;

std::cout << " ---------------------------------------------------------" << std::endl;

if (PARAM.mdp.md_type == "fire")

{

std::cout << " ENSEMBLE : " << "FIRE" << std::endl;

}

else if (PARAM.mdp.md_type == "nve")

{

std::cout << " ENSEMBLE : " << "NVE" << std::endl;

}

else if (PARAM.mdp.md_type == "nvt")

{

std::cout << " ENSEMBLE : "

<< "NVT mode: " << PARAM.mdp.md_thermostat << std::endl;

}

else if (PARAM.mdp.md_type == "npt")

{

std::cout << " ENSEMBLE : "

<< "NPT mode: " << PARAM.mdp.md_pmode << std::endl;

}

else if (PARAM.mdp.md_type == "langevin")

{

std::cout << " ENSEMBLE : " << "Langevin" << std::endl;

}

else if (PARAM.mdp.md_type == "msst")

{

std::cout << " ENSEMBLE : " << "MSST" << std::endl;

}

std::cout << " Time interval(fs) : " << PARAM.mdp.md_dt << std::endl;

}

std::cout << " ---------------------------------------------------------" << std::endl;

std::cout << " " << std::setw(8) << "SPIN"

<< std::setw(16) << "KPOINTS"

<< std::setw(12) << "PROCESSORS"

<< std::setw(12) << "THREADS";

const bool orbinfo = (PARAM.inp.basis_type=="lcao" || PARAM.inp.basis_type=="lcao_in_pw"

|| (PARAM.inp.basis_type=="pw" && PARAM.inp.init_wfc.substr(0, 3) == "nao"));

if (orbinfo) { std::cout << std::setw(12) << "NBASE"; }

std::cout << std::endl;

std::cout << " " << std::setw(8) << PARAM.inp.nspin;

if(PARAM.globalv.gamma_only_local)

{

std::cout << std::setw(16) << "Gamma";

}

else

{

std::cout << std::setw(16) << kv.get_nkstot();

}

std::cout << std::setw(12) << GlobalV::NPROC

<< std::setw(12) << PARAM.globalv.nthread_per_proc * GlobalV::NPROC;

if (orbinfo) { std::cout << std::setw(12) << PARAM.globalv.nlocal; }

std::cout << std::endl;

std::cout << " ---------------------------------------------------------" << std::endl;

if(PARAM.inp.basis_type == "lcao")

{

std::cout << " Use Systematically Improvable Atomic bases" << std::endl;

}

else if(PARAM.inp.basis_type == "lcao_in_pw")

{

std::cout << " Expand Atomic bases into plane waves" << std::endl;

}

else if(PARAM.inp.basis_type == "pw")

{

std::cout << " Use plane wave basis" << std::endl;

}

std::cout << " ---------------------------------------------------------" << std::endl;

//----------------------------------

// second part

//----------------------------------

std::cout << " " << std::setw(8) << "ELEMENT";

if (orbinfo)

{

std::cout << std::setw(16) << "ORBITALS";

std::cout << std::setw(12) << "NBASE";

}

std::cout << std::setw(12) << "NATOM";

std::cout << std::setw(12) << "XC";

std::cout << std::endl;

const std::string spectrum = "spdfghi";

for(int it=0; it<ucell.ntype; ++it)

{

std::cout << " " << std::setw(8) << ucell.atoms[it].label;

if (orbinfo)

{

std::stringstream orb;

int norb = 0;

for(int L=0; L<=ucell.atoms[it].nwl; ++L) // pengfei Li 16-2-29

{

norb += (2*L+1)* ucell.atoms[it].l_nchi[L];

orb << ucell.atoms[it].l_nchi[L];

orb << spectrum[L];

}

orb << "-" << ucell.atoms[it].Rcut << "au";

std::cout << std::setw(16) << orb.str();

std::cout << std::setw(12) << norb;

}

std::cout << std::setw(12) << ucell.atoms[it].na;

std::cout << std::endl;

}

std::cout << " ---------------------------------------------------------" << std::endl;

std::cout << " Initial plane wave basis and FFT box" << std::endl;

std::cout << " ---------------------------------------------------------" << std::endl;

}

return;

}

void print_time(time_t& time_start, time_t& time_finish)

{

// print out information before ABACUS ends

std::cout << "\n START Time : " << ctime(&time_start);

std::cout << " FINISH Time : " << ctime(&time_finish);

std::cout << " TOTAL Time : " << int(difftime(time_finish, time_start)) << std::endl;

std::cout << " SEE INFORMATION IN : " << PARAM.globalv.global_out_dir << std::endl;

GlobalV::ofs_running << "\n Start Time : " << ctime(&time_start);

GlobalV::ofs_running << " Finish Time : " << ctime(&time_finish);

double total_time = difftime(time_finish, time_start);

int hour = total_time / 3600;

int mins = ( total_time - 3600 * hour ) / 60;

int secs = total_time - 3600 * hour - 60 * mins ;

GlobalV::ofs_running << " Total Time : " << unsigned(hour) << " h "

<< unsigned(mins) << " mins "

<< unsigned(secs) << " secs "<< std::endl;

}

void print_rhofft(ModulePW::PW_Basis* pw_rhod,

ModulePW::PW_Basis* pw_rho,

ModulePW::PW_Basis_Big* pw_big,

std::ofstream& ofs)

{

std::cout << " UNIFORM GRID DIM : " << pw_rho->nx << " * " << pw_rho->ny << " * " << pw_rho->nz << std::endl;

std::cout << " UNIFORM GRID DIM(BIG): " << pw_big->nbx << " * " << pw_big->nby << " * " << pw_big->nbz

<< std::endl;

if (PARAM.globalv.double_grid)

{

std::cout << " UNIFORM GRID (DENSE) : " << pw_rhod->nx << " * " << pw_rhod->ny << " * " << pw_rhod->nz

<< std::endl;

}

ofs << "\n\n";

ofs << " >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>" << std::endl;

ofs << " | |" << std::endl;

ofs << " | #Setup Plane Waves of Charge/Potential# |" << std::endl;

ofs << " | Use the kinetic energy cutoff and the lattice vectors to generate |" << std::endl;

ofs << " | the dimensions of FFT grid, which is used to represent the charge |" << std::endl;

ofs << " | density or potential. If USPP is used, a double grid technique |" << std::endl;

ofs << " | is applied. |" << std::endl;

ofs << " | |" << std::endl;

ofs << " <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<" << std::endl;

ofs << "\n";

ofs << " SETUP PLANE WAVES FOR CHARGE/POTENTIAL" << std::endl;

double ecut = 4 * PARAM.inp.ecutwfc;

if (PARAM.inp.nx * PARAM.inp.ny * PARAM.inp.nz > 0)

{

ecut = pw_rho->gridecut_lat * pw_rho->tpiba2;

ofs << " FFT DIMENSIONS ARE FROM INPUT" << std::endl;

ofs << " KINETIC ENEGY CUTOFF IS DETERMINED FROM nx, ny, nz" << std::endl;

}

ModuleBase::GlobalFunc::OUT(ofs, "Energy cutoff for charge/potential (Ry)", ecut);

ModuleBase::GlobalFunc::OUT(ofs, "FFT grid for charge/potential", pw_rho->nx, pw_rho->ny, pw_rho->nz);

ModuleBase::GlobalFunc::OUT(ofs, "Number of FFT grids this proc.", pw_rho->nrxx);

ModuleBase::GlobalFunc::OUT(ofs, "Division for big FFT grid", pw_big->bx, pw_big->by, pw_big->bz);

ModuleBase::GlobalFunc::OUT(ofs, "FFT (big) grid for charge/potential", pw_big->nbx, pw_big->nby, pw_big->nbz);

ModuleBase::GlobalFunc::OUT(ofs, "Number of FFT (big) grids this proc.", pw_big->nbxx);

ModuleBase::GlobalFunc::OUT(ofs, "Number of plane waves", pw_rho->npwtot);

ModuleBase::GlobalFunc::OUT(ofs, "Number of sticks on FFT x-y plane", pw_rho->nstot);

ofs << "\n PARALLEL PW FOR CHARGE/POTENTIAL" << std::endl;

ofs << " " << std::setw(8) << "PROC" << std::setw(15) << "COLUMNS(POT)" << std::setw(15) << "PW" << std::endl;

for (int i = 0; i < GlobalV::NPROC_IN_POOL; ++i)

{

ofs << " " << std::setw(8) << i + 1 << std::setw(15) << pw_rho->nst_per[i] << std::setw(15)

<< pw_rho->npw_per[i] << std::endl;

}

ofs << " --------------- SUM -------------------" << std::endl;

ofs << " " << std::setw(8) << GlobalV::NPROC_IN_POOL << std::setw(15) << pw_rho->nstot << std::setw(15)

<< pw_rho->npwtot << std::endl;

ofs << std::endl;

ModuleBase::GlobalFunc::OUT(ofs, "Number of |g|", pw_rho->ngg);

ModuleBase::GlobalFunc::OUT(ofs, "Max |g|", pw_rho->gg_uniq[pw_rho->ngg - 1]);

ModuleBase::GlobalFunc::OUT(ofs, "Min |g|", pw_rho->gg_uniq[0]);

if (PARAM.globalv.double_grid)

{

ofs << std::endl;

double ecut = PARAM.inp.ecutrho;

if (PARAM.inp.ndx * PARAM.inp.ndy * PARAM.inp.ndz > 0)

{

ecut = pw_rhod->gridecut_lat * pw_rhod->tpiba2;

ofs << "use input fft dimensions for the dense part of charge "

"density."

<< std::endl;

ofs << "calculate energy cutoff from ndx, ndy, ndz:" << std::endl;

}

ModuleBase::GlobalFunc::OUT(ofs, "energy cutoff for dense charge/potential (unit:Ry)", ecut);

ModuleBase::GlobalFunc::OUT(ofs, "fft grid for dense charge/potential", pw_rhod->nx, pw_rhod->ny, pw_rhod->nz);

ModuleBase::GlobalFunc::OUT(ofs, "nrxx", pw_rhod->nrxx);

ofs << "\n SETUP PLANE WAVES FOR DENSE CHARGE/POTENTIAL" << std::endl;

ModuleBase::GlobalFunc::OUT(ofs, "Number of plane waves", pw_rhod->npwtot);

ModuleBase::GlobalFunc::OUT(ofs, "Number of sticks", pw_rhod->nstot);

ofs << "\n PARALLEL PW FOR dense CHARGE/POTENTIAL" << std::endl;

ofs << " " << std::setw(8) << "PROC" << std::setw(15) << "COLUMNS(POT)" << std::setw(15) << "PW" << std::endl;

for (int i = 0; i < GlobalV::NPROC_IN_POOL; ++i)

{

ofs << " " << std::setw(8) << i + 1 << std::setw(15) << pw_rhod->nst_per[i] << std::setw(15)

<< pw_rhod->npw_per[i] << std::endl;

}

ofs << " --------------- sum -------------------" << std::endl;

ofs << " " << std::setw(8) << GlobalV::NPROC_IN_POOL << std::setw(15) << pw_rhod->nstot << std::setw(15)

<< pw_rhod->npwtot << std::endl;

ModuleBase::GlobalFunc::OUT(ofs, "number of |g|", pw_rhod->ngg);

ModuleBase::GlobalFunc::OUT(ofs, "max |g|", pw_rhod->gg_uniq[pw_rhod->ngg - 1]);

ModuleBase::GlobalFunc::OUT(ofs, "min |g|", pw_rhod->gg_uniq[0]);

}

void print_wfcfft(const Input_para& inp, ModulePW::PW_Basis_K& pw_wfc, std::ofstream& ofs)

{

ofs << "\n\n";

ofs << " >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>" << std::endl;

ofs << " | |" << std::endl;

ofs << " | #Setup Plane Waves of Wave Functions# |" << std::endl;

ofs << " | Use the kinetic energy cutoff and the lattice vectors to generate |" << std::endl;

ofs << " | the dimensions of FFT grid, which is used to represent the wave |" << std::endl;

ofs << " | functions of electrons. |" << std::endl;

ofs << " | |" << std::endl;

ofs << " <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<" << std::endl;

ofs << "\n";

ofs << " SETUP PLANE WAVES FOR WAVE FUNCTIONS" << std::endl;

double ecut = inp.ecutwfc;

if (std::abs(ecut - pw_wfc.gk_ecut * pw_wfc.tpiba2) > 1e-6)

{

ecut = pw_wfc.gk_ecut * pw_wfc.tpiba2;

ofs << "Energy cutoff for wavefunc is incompatible with nx, ny, nz and "

"it will be reduced!"

<< std::endl;

}

ModuleBase::GlobalFunc::OUT(ofs, "Energy cutoff for wavefunc (unit:Ry)", ecut);

ModuleBase::GlobalFunc::OUT(ofs, "FFT grid for wave functions", pw_wfc.nx, pw_wfc.ny, pw_wfc.nz);

ModuleBase::GlobalFunc::OUT(ofs, "Number of total plane waves", pw_wfc.npwtot);

ModuleBase::GlobalFunc::OUT(ofs, "Number of sticks on FFT x-y plane", pw_wfc.nstot);

ofs << "\n PARALLEL PW FOR WAVE FUNCTIONS" << std::endl;

ofs << " " << std::setw(8) << "PROC" << std::setw(15) << "COLUMNS(POT)" << std::setw(15) << "PW" << std::endl;

for (int i = 0; i < GlobalV::NPROC_IN_POOL; ++i)

{

ofs << " " << std::setw(8) << i + 1 << std::setw(15) << pw_wfc.nst_per[i] << std::setw(15) << pw_wfc.npw_per[i]

<< std::endl;

}

ofs << " --------------- sum -------------------" << std::endl;

ofs << " " << std::setw(8) << GlobalV::NPROC_IN_POOL << std::setw(15) << pw_wfc.nstot << std::setw(15)

<< pw_wfc.npwtot << std::endl;

ModuleBase::GlobalFunc::DONE(ofs, "INIT PLANEWAVE");

}

void print_screen(const int& stress_step, const int& force_step, const int& istep)

{

std::cout << "\n ================================================================" << std::endl;

GlobalV::ofs_running << " ================================================================" << std::endl;

if(PARAM.inp.calculation=="scf")

{

std::cout << " SELF-CONSISTENT: " << std::endl;

GlobalV::ofs_running << " SELF-CONSISTENT" << std::endl;

}

else if(PARAM.inp.calculation=="nscf")

{

std::cout << " NONSELF-CONSISTENT: " << std::endl;

GlobalV::ofs_running << " NONSELF-CONSISTENT" << std::endl;

}

else if(PARAM.inp.calculation=="md")

{

std::cout << " STEP OF MOLECULAR DYNAMICS: " << unsigned(istep) << std::endl;

GlobalV::ofs_running << " STEP OF MOLECULAR DYNAMICS: " << unsigned(istep) << std::endl;

}

else

{

if(PARAM.inp.calculation=="relax")

{

std::cout << " RELAX STEP: " << unsigned(istep) << std::endl;

GlobalV::ofs_running << " RELAX STEP: " << unsigned(istep) << std::endl;

}

else if(PARAM.inp.calculation=="cell-relax")

{

std::cout << " RELAX STEP: " << unsigned(istep);

std::cout << " (CELL_CHANGE# " << unsigned(stress_step);

std::cout << " IONS_CHANGE# " << unsigned(force_step) << ")" << std::endl;

GlobalV::ofs_running << " RELAX STEP: " << unsigned(istep);

GlobalV::ofs_running << " (CELL_CHANGE# " << unsigned(stress_step);

GlobalV::ofs_running << " IONS_CHANGE# " << unsigned(force_step) << ")" << std::endl;

}

std::cout << " ================================================================" << std::endl;

GlobalV::ofs_running << " ================================================================" << std::endl;

}

} // namespace ModuleIO

abacus-develop/source/source_io/print_info.cpp at develop · pplab/abacus-develop · GitHub

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