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Fix: md restart can not read STRU #5215

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Merged
merged 7 commits into from
Oct 12, 2024
Merged

Fix: md restart can not read STRU #5215

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c5214bf
Refactor: rename conv_elec to conv_esolver
YuLiu98 Oct 11, 2024
d55dc22
Refactor: move some print func to Module_IO
YuLiu98 Oct 11, 2024
47d8197
Fix: md restart can not read STRU
YuLiu98 Oct 11, 2024
f97d891
Fix: read STRU in md restart
YuLiu98 Oct 11, 2024
305fbfe
[pre-commit.ci lite] apply automatic fixes
pre-commit-ci-lite[bot] Oct 11, 2024
841e553
Tests: update tests
YuLiu98 Oct 11, 2024
eb31603
Merge branch 'esolver' of github.com:YuLiu98/abacus-develop into esolver
YuLiu98 Oct 11, 2024
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2 changes: 1 addition & 1 deletion source/driver.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -41,7 +41,7 @@ void Driver::init()

// (3) output information
time_t time_finish = std::time(nullptr);
Print_Info::print_time(time_start, time_finish);
ModuleIO::print_time(time_start, time_finish);

// (4) close all of the running logs
ModuleBase::Global_File::close_all_log(GlobalV::MY_RANK, PARAM.inp.out_alllog,PARAM.inp.calculation);
Expand Down
7 changes: 2 additions & 5 deletions source/module_esolver/esolver.h
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Expand Up @@ -58,11 +58,8 @@ class ESolver
return 0;
}

// get conv_elec used in current scf
virtual bool get_conv_elec()
{
return true;
}
bool conv_esolver = true; // whether esolver is converged

std::string classname;
};

Expand Down
13 changes: 2 additions & 11 deletions source/module_esolver/esolver_fp.cpp
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Expand Up @@ -119,23 +119,14 @@ void ESolver_FP::before_all_runners(const Input_para& inp, UnitCell& cell)
return;
}

//------------------------------------------------------------------------------
//! the 12th function of ESolver_KS: get_conv_elec
//! tqzhao add 2024-05-15
//------------------------------------------------------------------------------
bool ESolver_FP::get_conv_elec()
{
return this->conv_elec;
}

//! Something to do after SCF iterations when SCF is converged or comes to the max iter step.
void ESolver_FP::after_scf(const int istep)
{
// 0) output convergence information
ModuleIO::output_convergence_after_scf(this->conv_elec, this->pelec->f_en.etot);
ModuleIO::output_convergence_after_scf(this->conv_esolver, this->pelec->f_en.etot);

// 1) write fermi energy
ModuleIO::output_efermi(this->conv_elec, this->pelec->eferm.ef);
ModuleIO::output_efermi(this->conv_esolver, this->pelec->eferm.ef);

// 2) update delta rho for charge extrapolation
CE.update_delta_rho(GlobalC::ucell, &(this->chr), &(this->sf));
Expand Down
5 changes: 0 additions & 5 deletions source/module_esolver/esolver_fp.h
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Expand Up @@ -44,9 +44,6 @@ namespace ModuleESolver
//! Initialize of the first-principels energy solver
virtual void before_all_runners(const Input_para& inp, UnitCell& cell) override;

// get conv_elec used in current scf
virtual bool get_conv_elec() override;

virtual void init_after_vc(const Input_para& inp, UnitCell& cell); // liuyu add 2023-03-09

//! Electronic states
Expand All @@ -64,8 +61,6 @@ namespace ModuleESolver
//! K points in Brillouin zone
K_Vectors kv;

bool conv_elec; // If electron density is converged in scf.

protected:
//! Something to do after SCF iterations when SCF is converged or comes to the max iter step.
virtual void after_scf(const int istep);
Expand Down
69 changes: 16 additions & 53 deletions source/module_esolver/esolver_ks.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -7,11 +7,12 @@
#include <chrono>
#endif
#include "module_base/timer.h"
#include "module_cell/cal_atoms_info.h"
#include "module_io/json_output/init_info.h"
#include "module_io/output_log.h"
#include "module_io/print_info.h"
#include "module_io/write_istate_info.h"
#include "module_parameter/parameter.h"
#include "module_cell/cal_atoms_info.h"

#include <iostream>
//--------------Temporary----------------
Expand Down Expand Up @@ -221,7 +222,7 @@ void ESolver_KS<T, Device>::before_all_runners(const Input_para& inp, UnitCell&
ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT K-POINTS");

//! 7) print information
Print_Info::setup_parameters(ucell, this->kv);
ModuleIO::setup_parameters(ucell, this->kv);

//! 8) new plane wave basis, fft grids, etc.
#ifdef __MPI
Expand Down Expand Up @@ -419,7 +420,7 @@ void ESolver_KS<T, Device>::runner(const int istep, UnitCell& ucell)
ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT SCF");

bool firstscf = true;
this->conv_elec = false;
this->conv_esolver = false;
this->niter = this->maxniter;

// 4) SCF iterations
Expand All @@ -429,7 +430,7 @@ void ESolver_KS<T, Device>::runner(const int istep, UnitCell& ucell)
for (int iter = 1; iter <= this->maxniter; ++iter)
{
// 5) write head
this->write_head(GlobalV::ofs_running, istep, iter);
ModuleIO::write_head(GlobalV::ofs_running, istep, iter, this->basisname);

#ifdef __MPI
auto iterstart = MPI_Wtime();
Expand Down Expand Up @@ -496,9 +497,9 @@ void ESolver_KS<T, Device>::runner(const int istep, UnitCell& ucell)
PARAM.inp.esolver_type,
diag_ethr,
PARAM.inp.nelec);

// The error of HSolver is larger than drho,
// so a more precise HSolver should be excuconv_elected.
// so a more precise HSolver should be executed.
if (hsolver_error > drho)
{
diag_ethr = hsolver::reset_diag_ethr(GlobalV::ofs_running,
Expand Down Expand Up @@ -540,11 +541,11 @@ void ESolver_KS<T, Device>::runner(const int istep, UnitCell& ucell)
}
#endif

this->conv_elec = (drho < this->scf_thr && not_restart_step && is_U_converged);
this->conv_esolver = (drho < this->scf_thr && not_restart_step && is_U_converged);

// If drho < hsolver_error in the first iter or drho < scf_thr, we
// do not change rho.
if (drho < hsolver_error || this->conv_elec)
if (drho < hsolver_error || this->conv_esolver)
{
if (drho < hsolver_error)
{
Expand Down Expand Up @@ -577,13 +578,13 @@ void ESolver_KS<T, Device>::runner(const int istep, UnitCell& ucell)
}
#ifdef __MPI
MPI_Bcast(&drho, 1, MPI_DOUBLE, 0, PARAPW_WORLD);
MPI_Bcast(&this->conv_elec, 1, MPI_DOUBLE, 0, PARAPW_WORLD);
MPI_Bcast(&this->conv_esolver, 1, MPI_DOUBLE, 0, PARAPW_WORLD);
MPI_Bcast(pelec->charge->rho[0], this->pw_rhod->nrxx, MPI_DOUBLE, 0, PARAPW_WORLD);
#endif

// 9) update potential
// Hamilt should be used after it is constructed.
// this->phamilt->update(conv_elec);
// this->phamilt->update(conv_esolver);
this->update_pot(istep, iter);

// 10) finish scf iterations
Expand Down Expand Up @@ -617,7 +618,7 @@ void ESolver_KS<T, Device>::runner(const int istep, UnitCell& ucell)
#endif //__RAPIDJSON

// 13) check convergence
if (this->conv_elec)
if (this->conv_esolver)
{
this->niter = iter;
break;
Expand All @@ -632,7 +633,7 @@ void ESolver_KS<T, Device>::runner(const int istep, UnitCell& ucell)
std::cout << " >> Leave SCF iteration.\n * * * * * *" << std::endl;
#ifdef __RAPIDJSON
// 14) add Json of efermi energy converge
Json::add_output_efermi_converge(this->pelec->eferm.ef * ModuleBase::Ry_to_eV, this->conv_elec);
Json::add_output_efermi_converge(this->pelec->eferm.ef * ModuleBase::Ry_to_eV, this->conv_esolver);
#endif //__RAPIDJSON

// 15) after scf
Expand Down Expand Up @@ -666,9 +667,9 @@ void ESolver_KS<T, Device>::iter_finish(int& iter)
this->pelec->f_en.etot_old = this->pelec->f_en.etot;

// add a energy threshold for SCF convergence
if (this->conv_elec == 0) // only check when density is not converged
if (this->conv_esolver == 0) // only check when density is not converged
{
this->conv_elec
this->conv_esolver
= (iter != 1 && std::abs(this->pelec->f_en.etot_delta * ModuleBase::Ry_to_eV) < this->scf_ene_thr);
}
}
Expand All @@ -687,33 +688,6 @@ void ESolver_KS<T, Device>::after_scf(const int istep)
}
}

//------------------------------------------------------------------------------
//! the 8th function of ESolver_KS: print_head
//! mohan add 2024-05-12
//------------------------------------------------------------------------------
template <typename T, typename Device>
void ESolver_KS<T, Device>::print_head()
{
std::cout << " " << std::setw(7) << "ITER";

if (PARAM.inp.nspin == 2)
{
std::cout << std::setw(10) << "TMAG";
std::cout << std::setw(10) << "AMAG";
}

std::cout << std::setw(15) << "ETOT(eV)";
std::cout << std::setw(15) << "EDIFF(eV)";
std::cout << std::setw(11) << "DRHO";

if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5)
{
std::cout << std::setw(11) << "DKIN";
}

std::cout << std::setw(11) << "TIME(s)" << std::endl;
}

//------------------------------------------------------------------------------
//! the 8th function of ESolver_KS: print_iter
//! mohan add 2024-05-12
Expand All @@ -725,18 +699,7 @@ void ESolver_KS<T, Device>::print_iter(const int iter,
const double duration,
const double ethr)
{
this->pelec->print_etot(this->conv_elec, iter, drho, dkin, duration, PARAM.inp.printe, ethr);
}

//------------------------------------------------------------------------------
//! the 9th function of ESolver_KS: write_head
//! mohan add 2024-05-12
//------------------------------------------------------------------------------
template <typename T, typename Device>
void ESolver_KS<T, Device>::write_head(std::ofstream& ofs_running, const int istep, const int iter)
{
ofs_running << "\n " << this->basisname << " ALGORITHM --------------- ION=" << std::setw(4) << istep + 1
<< " ELEC=" << std::setw(4) << iter << "--------------------------------\n";
this->pelec->print_etot(this->conv_esolver, iter, drho, dkin, duration, PARAM.inp.printe, ethr);
}

//------------------------------------------------------------------------------
Expand Down
14 changes: 1 addition & 13 deletions source/module_esolver/esolver_ks.h
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Original file line number Diff line number Diff line change
Expand Up @@ -73,12 +73,7 @@ class ESolver_KS : public ESolver_FP
virtual void update_pot(const int istep, const int iter) {};

protected:

// Print the headline on the screen:
// ITER ETOT(eV) EDIFF(eV) DRHO TIME(s)
void print_head();

// Print inforamtion in each iter
// Print inforamtion in each iter
// G1 -3.435545e+03 0.000000e+00 3.607e-01 2.862e-01
// for metaGGA
// ITER ETOT(eV) EDIFF(eV) DRHO DKIN TIME(s)
Expand All @@ -90,13 +85,6 @@ class ESolver_KS : public ESolver_FP
const double duration,
const double ethr);

// Write the headline in the running_log file
// "PW/LCAO" ALGORITHM --------------- ION= 1 ELEC= 1--------------------------------
void write_head(
std::ofstream& ofs_running,
const int istep,
const int iter);

//! Hamiltonian
hamilt::Hamilt<T, Device>* p_hamilt = nullptr;

Expand Down
16 changes: 8 additions & 8 deletions source/module_esolver/esolver_ks_lcao.cpp
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Expand Up @@ -136,7 +136,7 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(const Input_para& inp, UnitCell
this->kv.set(ucell.symm, PARAM.inp.kpoint_file, PARAM.inp.nspin, ucell.G, ucell.latvec, GlobalV::ofs_running);
ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT K-POINTS");

Print_Info::setup_parameters(ucell, this->kv);
ModuleIO::setup_parameters(ucell, this->kv);
}
else
{
Expand Down Expand Up @@ -817,7 +817,7 @@ void ESolver_KS_LCAO<TK, TR>::update_pot(const int istep, const int iter)
ModuleBase::TITLE("ESolver_KS_LCAO", "update_pot");

// 1) print Hamiltonian and Overlap matrix
if (this->conv_elec || iter == PARAM.inp.scf_nmax)
if (this->conv_esolver || iter == PARAM.inp.scf_nmax)
{
if (!PARAM.globalv.gamma_only_local && (PARAM.inp.out_mat_hs[0] || PARAM.inp.deepks_v_delta))
{
Expand Down Expand Up @@ -875,7 +875,7 @@ void ESolver_KS_LCAO<TK, TR>::update_pot(const int istep, const int iter)
}

// 2) print wavefunctions
if (elecstate::ElecStateLCAO<TK>::out_wfc_lcao && (this->conv_elec || iter == PARAM.inp.scf_nmax)
if (elecstate::ElecStateLCAO<TK>::out_wfc_lcao && (this->conv_esolver || iter == PARAM.inp.scf_nmax)
&& (istep % PARAM.inp.out_interval == 0))
{
ModuleIO::write_wfc_nao(elecstate::ElecStateLCAO<TK>::out_wfc_lcao,
Expand All @@ -887,7 +887,7 @@ void ESolver_KS_LCAO<TK, TR>::update_pot(const int istep, const int iter)
istep);
}

if (!this->conv_elec)
if (!this->conv_esolver)
{
if (PARAM.inp.nspin == 4)
{
Expand Down Expand Up @@ -977,7 +977,7 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(int& iter)
}
}

if (GlobalC::exx_info.info_global.cal_exx && this->conv_elec)
if (GlobalC::exx_info.info_global.cal_exx && this->conv_esolver)
{
// Kerker mixing does not work for the density matrix.
// In the separate loop case, it can still work in the subsequent inner loops where Hexx(DM) is fixed.
Expand All @@ -989,7 +989,7 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(int& iter)
}
if (GlobalC::exx_info.info_ri.real_number)
{
this->conv_elec = this->exd->exx_after_converge(
this->conv_esolver = this->exd->exx_after_converge(
*this->p_hamilt,
*dynamic_cast<const elecstate::ElecStateLCAO<TK>*>(this->pelec)->get_DM(),
this->kv,
Expand All @@ -1000,7 +1000,7 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(int& iter)
}
else
{
this->conv_elec = this->exc->exx_after_converge(
this->conv_esolver = this->exc->exx_after_converge(
*this->p_hamilt,
*dynamic_cast<const elecstate::ElecStateLCAO<TK>*>(this->pelec)->get_DM(),
this->kv,
Expand Down Expand Up @@ -1080,7 +1080,7 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(int& iter)
}

// 6) use the converged occupation matrix for next MD/Relax SCF calculation
if (PARAM.inp.dft_plus_u && this->conv_elec)
if (PARAM.inp.dft_plus_u && this->conv_esolver)
{
GlobalC::dftu.initialed_locale = true;
}
Expand Down
12 changes: 6 additions & 6 deletions source/module_esolver/esolver_ks_lcao_tddft.cpp
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Expand Up @@ -233,7 +233,7 @@ void ESolver_KS_LCAO_TDDFT::hamilt2density(const int istep, const int iter, cons
void ESolver_KS_LCAO_TDDFT::update_pot(const int istep, const int iter)
{
// print Hamiltonian and Overlap matrix
if (this->conv_elec)
if (this->conv_esolver)
{
if (!PARAM.globalv.gamma_only_local)
{
Expand Down Expand Up @@ -282,8 +282,8 @@ void ESolver_KS_LCAO_TDDFT::update_pot(const int istep, const int iter)
}
}

if (elecstate::ElecStateLCAO<std::complex<double>>::out_wfc_lcao && (this->conv_elec || iter == PARAM.inp.scf_nmax)
&& (istep % PARAM.inp.out_interval == 0))
if (elecstate::ElecStateLCAO<std::complex<double>>::out_wfc_lcao
&& (this->conv_esolver || iter == PARAM.inp.scf_nmax) && (istep % PARAM.inp.out_interval == 0))
{
ModuleIO::write_wfc_nao(elecstate::ElecStateLCAO<std::complex<double>>::out_wfc_lcao,
this->psi[0],
Expand All @@ -295,7 +295,7 @@ void ESolver_KS_LCAO_TDDFT::update_pot(const int istep, const int iter)
}

// Calculate new potential according to new Charge Density
if (!this->conv_elec)
if (!this->conv_esolver)
{
if (PARAM.inp.nspin == 4)
{
Expand All @@ -316,7 +316,7 @@ void ESolver_KS_LCAO_TDDFT::update_pot(const int istep, const int iter)
const int nlocal = PARAM.globalv.nlocal;

// store wfc and Hk laststep
if (istep >= (wf.init_wfc == "file" ? 0 : 1) && this->conv_elec)
if (istep >= (wf.init_wfc == "file" ? 0 : 1) && this->conv_esolver)
{
if (this->psi_laststep == nullptr)
{
Expand Down Expand Up @@ -378,7 +378,7 @@ void ESolver_KS_LCAO_TDDFT::update_pot(const int istep, const int iter)
}

// print "eigen value" for tddft
if (this->conv_elec)
if (this->conv_esolver)
{
GlobalV::ofs_running << "---------------------------------------------------------------"
"---------------------------------"
Expand Down
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