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Refactor: Remove redundant Input_para from ESolver Class #6370

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Merged
merged 6 commits into from
Jul 10, 2025
Merged

Refactor: Remove redundant Input_para from ESolver Class #6370

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42c6cf2
Refactor: Replace PARAM.inp with inp in ESolver classes for consistency
sunliang98 Jul 9, 2025
f4f81e3
Refactor: Replace local input parameters with PARAM.inp in ESolver cl…
sunliang98 Jul 9, 2025
b1bd0fd
Refactor: Use PARAM.inp.scf_ene_thr in ESolver_KS_LCAO iter_finish me…
sunliang98 Jul 9, 2025
ba989f1
Revert "Refactor: Use PARAM.inp.scf_ene_thr in ESolver_KS_LCAO iter_f…
sunliang98 Jul 10, 2025
758516a
Revert "Refactor: Replace local input parameters with PARAM.inp in ES…
sunliang98 Jul 10, 2025
5ec10bf
Merge branch 'develop' into refactor
sunliang98 Jul 10, 2025
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18 changes: 9 additions & 9 deletions source/source_esolver/esolver_fp.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -47,18 +47,18 @@ ESolver_FP::~ESolver_FP()
void ESolver_FP::before_all_runners(UnitCell& ucell, const Input_para& inp)
{
ModuleBase::TITLE("ESolver_FP", "before_all_runners");
std::string fft_device = PARAM.inp.device;
std::string fft_precison = PARAM.inp.precision;
std::string fft_device = inp.device;
std::string fft_precison = inp.precision;
// LCAO basis doesn't support GPU acceleration on FFT currently
if(PARAM.inp.basis_type == "lcao")
if(inp.basis_type == "lcao")
{
fft_device = "cpu";
}
if ((PARAM.inp.precision=="single") || (PARAM.inp.precision=="mixing"))
if ((inp.precision=="single") || (inp.precision=="mixing"))
{
fft_precison = "mixing";
}
else if (PARAM.inp.precision=="double")
else if (inp.precision=="double")
{
fft_precison = "double";
}
Expand All @@ -79,8 +79,8 @@ void ESolver_FP::before_all_runners(UnitCell& ucell, const Input_para& inp)
pw_rhod = pw_rho;
}
pw_big = static_cast<ModulePW::PW_Basis_Big*>(pw_rhod);
pw_big->setbxyz(PARAM.inp.bx, PARAM.inp.by, PARAM.inp.bz);
sf.set(pw_rhod, PARAM.inp.nbspline);
pw_big->setbxyz(inp.bx, inp.by, inp.bz);
sf.set(pw_rhod, inp.nbspline);

//! 1) read pseudopotentials
elecstate::read_pseudo(GlobalV::ofs_running, ucell);
Expand All @@ -89,7 +89,7 @@ void ESolver_FP::before_all_runners(UnitCell& ucell, const Input_para& inp)
#ifdef __MPI
this->pw_rho->initmpi(GlobalV::NPROC_IN_POOL, GlobalV::RANK_IN_POOL, POOL_WORLD);
#endif
if (this->classname == "ESolver_OF" || PARAM.inp.of_ml_gene_data == 1)
if (this->classname == "ESolver_OF" || inp.of_ml_gene_data == 1)
{
this->pw_rho->setfullpw(inp.of_full_pw, inp.of_full_pw_dim);
}
Expand Down Expand Up @@ -143,7 +143,7 @@ void ESolver_FP::before_all_runners(UnitCell& ucell, const Input_para& inp)
ModuleIO::print_rhofft(this->pw_rhod, this->pw_rho, this->pw_big, GlobalV::ofs_running);

//! 5) initialize the charge extrapolation method if necessary
this->CE.Init_CE(PARAM.inp.nspin, ucell.nat, this->pw_rhod->nrxx, inp.chg_extrap);
this->CE.Init_CE(inp.nspin, ucell.nat, this->pw_rhod->nrxx, inp.chg_extrap);

return;
}
Expand Down
49 changes: 23 additions & 26 deletions source/source_esolver/esolver_ks.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -57,23 +57,20 @@ void ESolver_KS<T, Device>::before_all_runners(UnitCell& ucell, const Input_para
classname = "ESolver_KS";
basisname = "";

scf_thr = PARAM.inp.scf_thr;
scf_ene_thr = PARAM.inp.scf_ene_thr;
maxniter = PARAM.inp.scf_nmax;
niter = maxniter;
niter = inp.scf_nmax;
drho = 0.0;

std::string fft_device = PARAM.inp.device;
std::string fft_device = inp.device;

// Fast Fourier Transform
// LCAO basis doesn't support GPU acceleration on FFT currently
if(PARAM.inp.basis_type == "lcao")
if(inp.basis_type == "lcao")
{
fft_device = "cpu";
}
std::string fft_precision = PARAM.inp.precision;
std::string fft_precision = inp.precision;
#ifdef __ENABLE_FLOAT_FFTW
if (PARAM.inp.cal_cond && PARAM.inp.esolver_type == "sdft")
if (inp.cal_cond && inp.esolver_type == "sdft")
{
fft_precision = "mixing";
}
Expand All @@ -83,7 +80,7 @@ void ESolver_KS<T, Device>::before_all_runners(UnitCell& ucell, const Input_para
ModulePW::PW_Basis_K_Big* tmp = static_cast<ModulePW::PW_Basis_K_Big*>(pw_wfc);

// should not use INPUT here, mohan 2024-05-12
tmp->setbxyz(PARAM.inp.bx, PARAM.inp.by, PARAM.inp.bz);
tmp->setbxyz(inp.bx, inp.by, inp.bz);

///----------------------------------------------------------
/// charge mixing
Expand All @@ -92,7 +89,7 @@ void ESolver_KS<T, Device>::before_all_runners(UnitCell& ucell, const Input_para
p_chgmix->set_rhopw(this->pw_rho, this->pw_rhod);

// cell_factor
this->ppcell.cell_factor = PARAM.inp.cell_factor;
this->ppcell.cell_factor = inp.cell_factor;


//! 3) it has been established that
Expand All @@ -103,16 +100,16 @@ void ESolver_KS<T, Device>::before_all_runners(UnitCell& ucell, const Input_para
ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "SETUP UNITCELL");

//! 4) setup the charge mixing parameters
p_chgmix->set_mixing(PARAM.inp.mixing_mode,
PARAM.inp.mixing_beta,
PARAM.inp.mixing_ndim,
PARAM.inp.mixing_gg0,
PARAM.inp.mixing_tau,
PARAM.inp.mixing_beta_mag,
PARAM.inp.mixing_gg0_mag,
PARAM.inp.mixing_gg0_min,
PARAM.inp.mixing_angle,
PARAM.inp.mixing_dmr,
p_chgmix->set_mixing(inp.mixing_mode,
inp.mixing_beta,
inp.mixing_ndim,
inp.mixing_gg0,
inp.mixing_tau,
inp.mixing_beta_mag,
inp.mixing_gg0_mag,
inp.mixing_gg0_min,
inp.mixing_angle,
inp.mixing_dmr,
ucell.omega,
ucell.tpiba);

Expand All @@ -127,7 +124,7 @@ void ESolver_KS<T, Device>::before_all_runners(UnitCell& ucell, const Input_para
}

//! 6) Setup the k points according to symmetry.
this->kv.set(ucell,ucell.symm, PARAM.inp.kpoint_file, PARAM.inp.nspin, ucell.G, ucell.latvec, GlobalV::ofs_running);
this->kv.set(ucell,ucell.symm, inp.kpoint_file, inp.nspin, ucell.G, ucell.latvec, GlobalV::ofs_running);
ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT K-POINTS");

//! 7) print information
Expand Down Expand Up @@ -235,9 +232,9 @@ void ESolver_KS<T, Device>::runner(UnitCell& ucell, const int istep)
// 2) SCF iterations
//----------------------------------------------------------------
bool conv_esolver = false;
this->niter = this->maxniter;
this->niter = PARAM.inp.scf_nmax;
this->diag_ethr = PARAM.inp.pw_diag_thr;
for (int iter = 1; iter <= this->maxniter; ++iter)
for (int iter = 1; iter <= PARAM.inp.scf_nmax; ++iter)
{
//----------------------------------------------------------------
// 3) initialization of SCF iterations
Expand Down Expand Up @@ -398,10 +395,10 @@ void ESolver_KS<T, Device>::iter_finish(UnitCell& ucell, const int istep, int& i
}
#endif

conv_esolver = (drho < this->scf_thr && not_restart_step && is_U_converged);
conv_esolver = (drho < PARAM.inp.scf_thr && not_restart_step && is_U_converged);

// add energy threshold for SCF convergence
if (this->scf_ene_thr > 0.0)
if (PARAM.inp.scf_ene_thr > 0.0)
{
// calculate energy of output charge density
this->update_pot(ucell, istep, iter, conv_esolver);
Expand All @@ -415,7 +412,7 @@ void ESolver_KS<T, Device>::iter_finish(UnitCell& ucell, const int istep, int& i
{
// update the convergence flag
conv_esolver
= (std::abs(this->pelec->f_en.etot_delta * ModuleBase::Ry_to_eV) < this->scf_ene_thr);
= (std::abs(this->pelec->f_en.etot_delta * ModuleBase::Ry_to_eV) < PARAM.inp.scf_ene_thr);
}
}

Expand Down
3 changes: 0 additions & 3 deletions source/source_esolver/esolver_ks.h
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Original file line number Diff line number Diff line change
Expand Up @@ -76,11 +76,8 @@ class ESolver_KS : public ESolver_FP
std::string basisname; //! esolver_ks_lcao.cpp
double esolver_KS_ne = 0.0; //! number of electrons
double diag_ethr; //! the threshold for diagonalization
double scf_thr; //! scf density threshold
double scf_ene_thr; //! scf energy threshold
double drho; //! the difference between rho_in (before HSolver) and rho_out (After HSolver)
double hsolver_error; //! the error of HSolver
int maxniter; //! maximum iter steps for scf
int niter; //! iter steps actually used in scf
bool oscillate_esolver = false; // whether esolver is oscillated
};
Expand Down
52 changes: 26 additions & 26 deletions source/source_esolver/esolver_ks_lcao.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -139,11 +139,11 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(UnitCell& ucell, const Input_pa
int ncol = 0;
if (PARAM.globalv.gamma_only_local)
{
nsk = PARAM.inp.nspin;
nsk = inp.nspin;
ncol = this->pv.ncol_bands;
if (PARAM.inp.ks_solver == "genelpa" || PARAM.inp.ks_solver == "elpa" || PARAM.inp.ks_solver == "lapack"
|| PARAM.inp.ks_solver == "pexsi" || PARAM.inp.ks_solver == "cusolver"
|| PARAM.inp.ks_solver == "cusolvermp")
if (inp.ks_solver == "genelpa" || inp.ks_solver == "elpa" || inp.ks_solver == "lapack"
|| inp.ks_solver == "pexsi" || inp.ks_solver == "cusolver"
|| inp.ks_solver == "cusolvermp")
{
ncol = this->pv.ncol;
}
Expand All @@ -154,22 +154,22 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(UnitCell& ucell, const Input_pa
#ifdef __MPI
ncol = this->pv.ncol_bands;
#else
ncol = PARAM.inp.nbands;
ncol = inp.nbands;
#endif
}
this->psi = new psi::Psi<TK>(nsk, ncol, this->pv.nrow, this->kv.ngk, true);
}

// 5) read psi from file
if (PARAM.inp.init_wfc == "file")
if (inp.init_wfc == "file")
{
if (!ModuleIO::read_wfc_nao(PARAM.globalv.global_readin_dir,
this->pv,
*(this->psi),
this->pelec,
this->pelec->klist->ik2iktot,
this->pelec->klist->get_nkstot(),
PARAM.inp.nspin))
inp.nspin))
{
ModuleBase::WARNING_QUIT("ESolver_KS_LCAO", "read electronic wave functions failed");
}
Expand All @@ -178,16 +178,16 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(UnitCell& ucell, const Input_pa
// 6) initialize the density matrix
// DensityMatrix is allocated here, DMK is also initialized here
// DMR is not initialized here, it will be constructed in each before_scf
dynamic_cast<elecstate::ElecStateLCAO<TK>*>(this->pelec)->init_DM(&this->kv, &(this->pv), PARAM.inp.nspin);
dynamic_cast<elecstate::ElecStateLCAO<TK>*>(this->pelec)->init_DM(&this->kv, &(this->pv), inp.nspin);

// 7) initialize exact exchange calculations
#ifdef __EXX
if (PARAM.inp.calculation == "scf" || PARAM.inp.calculation == "relax" || PARAM.inp.calculation == "cell-relax"
|| PARAM.inp.calculation == "md")
if (inp.calculation == "scf" || inp.calculation == "relax" || inp.calculation == "cell-relax"
|| inp.calculation == "md")
{
if (GlobalC::exx_info.info_global.cal_exx)
{
if (PARAM.inp.init_wfc != "file")
if (inp.init_wfc != "file")
{ // if init_wfc==file, directly enter the EXX loop
XC_Functional::set_xc_first_loop(ucell);
}
Expand All @@ -208,7 +208,7 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(UnitCell& ucell, const Input_pa
#endif

// 8) initialize DFT+U
if (PARAM.inp.dft_plus_u)
if (inp.dft_plus_u)
{
auto* dftu = ModuleDFTU::DFTU::get_instance();
dftu->init(ucell, &this->pv, this->kv.get_nks(), &orb_);
Expand All @@ -219,7 +219,7 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(UnitCell& ucell, const Input_pa
ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "LOCAL POTENTIAL");

// 10) inititlize the charge density
this->chr.allocate(PARAM.inp.nspin);
this->chr.allocate(inp.nspin);
this->pelec->omega = ucell.omega;

// 11) initialize the potential
Expand All @@ -238,13 +238,13 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(UnitCell& ucell, const Input_pa
// 12) initialize deepks
#ifdef __MLALGO
LCAO_domain::DeePKS_init(ucell, pv, this->kv.get_nks(), orb_, this->ld, GlobalV::ofs_running);
if (PARAM.inp.deepks_scf)
if (inp.deepks_scf)
{
// load the DeePKS model from deep neural network
DeePKS_domain::load_model(PARAM.inp.deepks_model, ld.model_deepks);
DeePKS_domain::load_model(inp.deepks_model, ld.model_deepks);
// read pdm from file for NSCF or SCF-restart, do it only once in whole calculation
DeePKS_domain::read_pdm((PARAM.inp.init_chg == "file"),
PARAM.inp.deepks_equiv,
DeePKS_domain::read_pdm((inp.init_chg == "file"),
inp.deepks_equiv,
ld.init_pdm,
ucell.nat,
orb_.Alpha[0].getTotal_nchi() * ucell.nat,
Expand All @@ -257,11 +257,11 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(UnitCell& ucell, const Input_pa

// 13) set occupations
// tddft does not need to set occupations in the first scf
if (PARAM.inp.ocp && inp.esolver_type != "tddft")
if (inp.ocp && inp.esolver_type != "tddft")
{
elecstate::fixed_weights(PARAM.inp.ocp_kb,
PARAM.inp.nbands,
PARAM.inp.nelec,
elecstate::fixed_weights(inp.ocp_kb,
inp.nbands,
inp.nelec,
this->pelec->klist,
this->pelec->wg,
this->pelec->skip_weights);
Expand Down Expand Up @@ -289,7 +289,7 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(UnitCell& ucell, const Input_pa
}

// 15) initialize rdmft, added by jghan
if (PARAM.inp.rdmft == true)
if (inp.rdmft == true)
{
rdmft_solver.init(this->GG,
this->GK,
Expand All @@ -300,8 +300,8 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(UnitCell& ucell, const Input_pa
*(this->pelec),
this->orb_,
two_center_bundle_,
PARAM.inp.dft_functional,
PARAM.inp.rdmft_power_alpha);
inp.dft_functional,
inp.rdmft_power_alpha);
}

ModuleBase::timer::tick("ESolver_KS_LCAO", "before_all_runners");
Expand Down Expand Up @@ -853,7 +853,7 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(UnitCell& ucell, const int istep, int&
*this->p_hamilt,
*this->pelec,
*this->p_chgmix,
this->scf_ene_thr,
PARAM.inp.scf_ene_thr,
iter,
istep,
conv_esolver)
Expand All @@ -862,7 +862,7 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(UnitCell& ucell, const int istep, int&
*this->p_hamilt,
*this->pelec,
*this->p_chgmix,
this->scf_ene_thr,
PARAM.inp.scf_ene_thr,
iter,
istep,
conv_esolver);
Expand Down
6 changes: 3 additions & 3 deletions source/source_esolver/esolver_ks_lcaopw.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -93,9 +93,9 @@ namespace ModuleESolver
this->kv.ngk,
true);
#ifdef __EXX
if (PARAM.inp.calculation == "scf" || PARAM.inp.calculation == "relax"
|| PARAM.inp.calculation == "cell-relax"
|| PARAM.inp.calculation == "md") {
if (inp.calculation == "scf" || inp.calculation == "relax"
|| inp.calculation == "cell-relax"
|| inp.calculation == "md") {
if (GlobalC::exx_info.info_global.cal_exx)
{
XC_Functional::set_xc_first_loop(ucell);
Expand Down
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