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fix: no STRU_ION_1 file output #4506

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merged 4 commits into from
Jun 29, 2024
Merged

fix: no STRU_ION_1 file output #4506

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c4246b3
fix: no STRU_ION_1 file output
hongriTianqi Jun 27, 2024
b643a1e
[pre-commit.ci lite] apply automatic fixes
pre-commit-ci-lite[bot] Jun 27, 2024
e29c721
Merge branch 'develop' into issue3379
hongriTianqi Jun 28, 2024
cc55d32
add case test
hongriTianqi Jun 28, 2024
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102 changes: 61 additions & 41 deletions source/module_relax/relax_driver.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -2,13 +2,11 @@

#include "module_base/global_file.h"
#include "module_hamilt_pw/hamilt_pwdft/global.h" // use chr.
#include "module_io/json_output/output_info.h"
#include "module_io/print_info.h"
#include "module_io/write_wfc_r.h"

#include "module_io/json_output/output_info.h"


void Relax_Driver::relax_driver(ModuleESolver::ESolver *p_esolver)
void Relax_Driver::relax_driver(ModuleESolver::ESolver* p_esolver)
{
ModuleBase::TITLE("Ions", "opt_ions");
ModuleBase::timer::tick("Ions", "opt_ions");
Expand All @@ -32,7 +30,7 @@ void Relax_Driver::relax_driver(ModuleESolver::ESolver *p_esolver)

while (istep <= GlobalV::RELAX_NMAX && !stop)
{
time_t estart = time(NULL);
time_t estart = time(nullptr);

if (GlobalV::OUT_LEVEL == "ie"
&& (GlobalV::CALCULATION == "relax" || GlobalV::CALCULATION == "cell-relax" || GlobalV::CALCULATION == "scf"
Expand All @@ -43,13 +41,13 @@ void Relax_Driver::relax_driver(ModuleESolver::ESolver *p_esolver)

#ifdef __RAPIDJSON
Json::init_output_array_obj();
#endif //__RAPIDJSON
#endif //__RAPIDJSON

// mohan added eiter to count for the electron iteration number, 2021-01-28
p_esolver->runner(istep - 1, GlobalC::ucell);

time_t eend = time(NULL);
time_t fstart = time(NULL);
time_t eend = time(nullptr);
time_t fstart = time(nullptr);
ModuleBase::matrix force;
ModuleBase::matrix stress;
if (GlobalV::CALCULATION == "scf" || GlobalV::CALCULATION == "relax" || GlobalV::CALCULATION == "cell-relax")
Expand Down Expand Up @@ -93,62 +91,84 @@ void Relax_Driver::relax_driver(ModuleESolver::ESolver *p_esolver)
// changelog 20240509
// because I move out the dependence on GlobalV from UnitCell::print_stru_file
// so its parameter is calculated here
bool need_orb = GlobalV::BASIS_TYPE=="pw";
bool need_orb = GlobalV::BASIS_TYPE == "pw";
need_orb = need_orb && GlobalV::psi_initializer;
need_orb = need_orb && GlobalV::init_wfc.substr(0, 3)=="nao";
need_orb = need_orb || GlobalV::BASIS_TYPE=="lcao";
need_orb = need_orb || GlobalV::BASIS_TYPE=="lcao_in_pw";
need_orb = need_orb && GlobalV::init_wfc.substr(0, 3) == "nao";
need_orb = need_orb || GlobalV::BASIS_TYPE == "lcao";
need_orb = need_orb || GlobalV::BASIS_TYPE == "lcao_in_pw";
std::stringstream ss, ss1;
ss << GlobalV::global_out_dir << "STRU_ION_D";
GlobalC::ucell.print_stru_file(ss.str(), GlobalV::NSPIN, true, GlobalV::CALCULATION == "md",
GlobalV::out_mul, need_orb, GlobalV::deepks_setorb, GlobalV::MY_RANK);
GlobalC::ucell.print_stru_file(ss.str(),
GlobalV::NSPIN,
true,
GlobalV::CALCULATION == "md",
GlobalV::out_mul,
need_orb,
GlobalV::deepks_setorb,
GlobalV::MY_RANK);

if (Ions_Move_Basic::out_stru)
{
ss1 << GlobalV::global_out_dir << "STRU_ION";
ss1 << istep << "_D";
GlobalC::ucell.print_stru_file(ss.str(), GlobalV::NSPIN, true, GlobalV::CALCULATION == "md",
GlobalV::out_mul, need_orb, GlobalV::deepks_setorb, GlobalV::MY_RANK);
GlobalC::ucell.print_stru_file(ss1.str(),
GlobalV::NSPIN,
true,
GlobalV::CALCULATION == "md",
GlobalV::out_mul,
need_orb,
GlobalV::deepks_setorb,
GlobalV::MY_RANK);

GlobalC::ucell.print_cell_cif("STRU_NOW.cif");
}

if (p_esolver
&& stop
&& p_esolver->get_maxniter() == p_esolver->get_niter()
if (p_esolver && stop && p_esolver->get_maxniter() == p_esolver->get_niter()
&& !(p_esolver->get_conv_elec()))
{
std::cout << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl;
std::cout << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl;
std::cout << " Relaxation is converged, but the SCF is unconverged! The results are unreliable. " << std::endl;
std::cout << " It is suggested to increase the maximum SCF step and/or perform the relaxation again." << std::endl;
std::cout << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl;
std::cout << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl;
GlobalV::ofs_running << "\n%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl;
GlobalV::ofs_running << "\n%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl;
GlobalV::ofs_running << "\n Relaxation is converged, but the SCF is unconverged! The results are unreliable.. " << std::endl;
GlobalV::ofs_running << "\n It is suggested to increase the maximum SCF step and/or perform the relaxation again. " << std::endl;
GlobalV::ofs_running << "\n%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl;
GlobalV::ofs_running << "\n%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl;
std::cout << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%"
<< std::endl;
std::cout << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%"
<< std::endl;
std::cout << " Relaxation is converged, but the SCF is unconverged! The results are unreliable. "
<< std::endl;
std::cout
<< " It is suggested to increase the maximum SCF step and/or perform the relaxation again."
<< std::endl;
std::cout << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%"
<< std::endl;
std::cout << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%"
<< std::endl;
GlobalV::ofs_running
<< "\n%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl;
GlobalV::ofs_running
<< "\n%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl;
GlobalV::ofs_running
<< "\n Relaxation is converged, but the SCF is unconverged! The results are unreliable.. "
<< std::endl;
GlobalV::ofs_running
<< "\n It is suggested to increase the maximum SCF step and/or perform the relaxation again. "
<< std::endl;
GlobalV::ofs_running
<< "\n%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl;
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
Json::add_output_energy(p_esolver->cal_energy() * ModuleBase::Ry_to_eV);
#endif
}
#ifdef __RAPIDJSON
//add Json of cell coo stress force
// add Json of cell coo stress force
double unit_transform = ModuleBase::RYDBERG_SI / pow(ModuleBase::BOHR_RADIUS_SI, 3) * 1.0e-8;
double fac = ModuleBase::Ry_to_eV / 0.529177;
Json::add_output_cell_coo_stress_force(
&GlobalC::ucell,
force,fac,
stress,unit_transform);
#endif //__RAPIDJSON

time_t fend = time(NULL);
Json::add_output_cell_coo_stress_force(&GlobalC::ucell, force, fac, stress, unit_transform);
#endif //__RAPIDJSON

time_t fend = time(nullptr);

++istep;
}
Expand Down
1 change: 0 additions & 1 deletion tests/integrate/108_PW_RE_NEW/INPUT
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Original file line number Diff line number Diff line change
Expand Up @@ -19,7 +19,6 @@ mixing_beta 0.7
scf_thr 1e-08
cal_force 1
cal_stress 1
out_stru 1
chg_extrap second-order #atomic; first-order; second-order; dm:coefficients of SIA
pseudo_dir ../../../tests/PP_ORB

21 changes: 21 additions & 0 deletions tests/integrate/108_PW_RE_NEW/STRU_ION1_D.ref
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Original file line number Diff line number Diff line change
@@ -0,0 +1,21 @@
ATOMIC_SPECIES
Al 26.9820 Al.PD04.PBE.UPF upf201

LATTICE_CONSTANT
1.8897261255

LATTICE_VECTORS
4.8314802193 -0.3938948371 0.4195082125
-0.2269965014 2.9416829246 -0.2217641351
0.4439510395 -0.3954231677 4.8313338363

ATOMIC_POSITIONS
Direct

Al #label
0.0000 #magnetism
4 #number of atoms
0.0080517295 0.9967447610 0.0068914330 m 1 1 1
0.5068064301 0.5032799067 0.0031126280 m 1 1 1
0.5069481864 0.0032554942 0.5031087758 m 1 1 1
0.0081936541 0.4967198382 0.5068871632 m 1 1 1
5 changes: 3 additions & 2 deletions tests/integrate/108_PW_RE_NEW/result.ref
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Original file line number Diff line number Diff line change
@@ -1,5 +1,6 @@
etotref -253.6810827494803391
etotref -253.6810827494790033
etotperatomref -63.4202706874
totalforceref 0.078384
totalstressref 2.163967
totaltimeref 4.32
STRU_ION1_D_pass 0
totaltimeref 4.77
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