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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,157 @@ | ||
| #include "hsolver.h" | ||
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| namespace hsolver | ||
| { | ||
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| double reset_diag_ethr(std::ofstream& ofs_running, | ||
| const std::string basis_type, | ||
| const std::string esolver_type, | ||
| const std::string precision_flag_in, | ||
| const double hsover_error, | ||
| const double drho_in, | ||
| const double diag_ethr_in, | ||
| const double nelec_in) | ||
| { | ||
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| double new_diag_ethr = 0.0; | ||
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| if (basis_type == "pw" && esolver_type == "ksdft") | ||
| { | ||
| ofs_running << " Notice: Threshold on eigenvalues was too large.\n"; | ||
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| ModuleBase::WARNING("scf", "Threshold on eigenvalues was too large."); | ||
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| ofs_running << " hsover_error=" << hsover_error << " > DRHO=" << drho_in << std::endl; | ||
| ofs_running << " Origin diag ethr = " << diag_ethr_in << std::endl; | ||
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| new_diag_ethr = 0.1 * drho_in / nelec_in; | ||
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| // It is essential for single precision implementation to keep the diag ethr | ||
| // value less or equal to the single-precision limit of convergence(0.5e-4). | ||
| // modified by denghuilu at 2023-05-15 | ||
| if (precision_flag_in == "single") | ||
| { | ||
| new_diag_ethr = std::max(new_diag_ethr, static_cast<double>(0.5e-4)); | ||
| } | ||
| ofs_running << " New diag ethr = " << new_diag_ethr << std::endl; | ||
| } | ||
| else | ||
| { | ||
| new_diag_ethr = 0.0; | ||
| } | ||
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| return new_diag_ethr; | ||
| }; | ||
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| double cal_hsolve_error(const std::string basis_type, | ||
| const std::string esolver_type, | ||
| const double diag_ethr_in, | ||
| const double nelec_in) | ||
| { | ||
| if (basis_type == "pw" && esolver_type == "ksdft") | ||
| { | ||
| return diag_ethr_in * static_cast<double>(std::max(1.0, nelec_in)); | ||
| } | ||
| else | ||
| { | ||
| return 0.0; | ||
| } | ||
| }; | ||
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| // double set_diagethr(double diag_ethr_in, | ||
| // const int istep, | ||
| // const int iter, | ||
| // const double drho, | ||
| // std::string basis_type, | ||
| // std::string esolver_type) | ||
| // { | ||
| // if (basis_type = "pw" && esolver_type = "ksdft") | ||
| // { | ||
| // // It is too complex now and should be modified. | ||
| // if (iter == 1) | ||
| // { | ||
| // if (std::abs(diag_ethr_in - 1.0e-2) < 1.0e-6) | ||
| // { | ||
| // if (GlobalV::init_chg == "file") | ||
| // { | ||
| // //====================================================== | ||
| // // if you think that the starting potential is good | ||
| // // do not spoil it with a louly first diagonalization: | ||
| // // set a strict diag ethr in the input file | ||
| // // ()diago_the_init | ||
| // //====================================================== | ||
| // diag_ethr_in = 1.0e-5; | ||
| // } | ||
| // else | ||
| // { | ||
| // //======================================================= | ||
| // // starting atomic potential is probably far from scf | ||
| // // don't waste iterations in the first diagonalization | ||
| // //======================================================= | ||
| // diag_ethr_in = 1.0e-2; | ||
| // } | ||
| // } | ||
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| // if (GlobalV::CALCULATION == "md" || GlobalV::CALCULATION == "relax" || GlobalV::CALCULATION == "cell-relax") | ||
| // { | ||
| // diag_ethr_in = std::max(diag_ethr_in, static_cast<double>(GlobalV::PW_DIAG_THR)); | ||
| // } | ||
| // } | ||
| // else | ||
| // { | ||
| // if (iter == 2) | ||
| // { | ||
| // diag_ethr_in = 1.e-2; | ||
| // } | ||
| // diag_ethr_in = std::min(diag_ethr_in, | ||
| // static_cast<double>(0.1) * drho | ||
| // / std::max(static_cast<double>(1.0), static_cast<double>(GlobalV::nelec))); | ||
| // } | ||
| // // It is essential for single precision implementation to keep the diag ethr | ||
| // // value less or equal to the single-precision limit of convergence(0.5e-4). | ||
| // // modified by denghuilu at 2023-05-15 | ||
| // if (GlobalV::precision_flag == "single") | ||
| // { | ||
| // diag_ethr_in = std::max(diag_ethr_in, static_cast<double>(0.5e-4)); | ||
| // } | ||
| // } | ||
| // else if (basis_type = "pw" && esolver_type = "sdft") | ||
| // { | ||
| // if (iter == 1) | ||
| // { | ||
| // if (istep == 0) | ||
| // { | ||
| // if (GlobalV::init_chg == "file") | ||
| // { | ||
| // diag_ethr_in = 1.0e-5; | ||
| // } | ||
| // diag_ethr_in = std::max(diag_ethr_in, GlobalV::PW_DIAG_THR); | ||
| // } | ||
| // else | ||
| // { | ||
| // diag_ethr_in = std::max(diag_ethr_in, 1.0e-5); | ||
| // } | ||
| // } | ||
| // else | ||
| // { | ||
| // if (GlobalV::NBANDS > 0 && this->stoiter.KS_ne > 1e-6) | ||
| // { | ||
| // diag_ethr_in = std::min(diag_ethr_in, 0.1 * drho / std::max(1.0, this->stoiter.KS_ne)); | ||
| // } | ||
| // else | ||
| // { | ||
| // diag_ethr_in = 0.0; | ||
| // } | ||
| // } | ||
| // } | ||
| // else | ||
| // { | ||
| // diag_ethr_in = 0.0; | ||
| // } | ||
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| // return 0.0; | ||
| // }; | ||
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| } // namespace hsolver |
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