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Refactor: Separate LCAO-in-PW ESolver and HSolver from PW ones (deepm…
…odeling#4536) * LIP ESolver & HSolver minor fixes * release psig_ in PW after initialized fix lip after release psig_ fix test build * rename * [pre-commit.ci lite] apply automatic fixes --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com> Co-authored-by: Mohan Chen <[email protected]>
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| Original file line number | Diff line number | Diff line change |
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| @@ -0,0 +1,153 @@ | ||
| #include "esolver_ks_lcaopw.h" | ||
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| #include "module_hamilt_pw/hamilt_pwdft/elecond.h" | ||
| #include "module_io/input_conv.h" | ||
| #include "module_io/nscf_band.h" | ||
| #include "module_io/output_log.h" | ||
| #include "module_io/write_dos_pw.h" | ||
| #include "module_io/write_istate_info.h" | ||
| #include "module_io/write_wfc_pw.h" | ||
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| #include <iostream> | ||
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| //--------------temporary---------------------------- | ||
| #include "module_elecstate/module_charge/symmetry_rho.h" | ||
| #include "module_elecstate/occupy.h" | ||
| #include "module_hamilt_general/module_ewald/H_Ewald_pw.h" | ||
| #include "module_hamilt_pw/hamilt_pwdft/global.h" | ||
| #include "module_io/print_info.h" | ||
| //-----force------------------- | ||
| #include "module_hamilt_pw/hamilt_pwdft/forces.h" | ||
| //-----stress------------------ | ||
| #include "module_hamilt_pw/hamilt_pwdft/stress_pw.h" | ||
| //--------------------------------------------------- | ||
| #include "module_base/memory.h" | ||
| #include "module_elecstate/elecstate_pw.h" | ||
| #include "module_hamilt_pw/hamilt_pwdft/hamilt_pw.h" | ||
| #include "module_hsolver/diago_iter_assist.h" | ||
| #include "module_hsolver/hsolver_lcaopw.h" | ||
| #include "module_hsolver/kernels/dngvd_op.h" | ||
| #include "module_hsolver/kernels/math_kernel_op.h" | ||
| #include "module_io/berryphase.h" | ||
| #include "module_io/numerical_basis.h" | ||
| #include "module_io/numerical_descriptor.h" | ||
| #include "module_io/rho_io.h" | ||
| #include "module_io/to_wannier90_pw.h" | ||
| #include "module_io/winput.h" | ||
| #include "module_io/write_pot.h" | ||
| #include "module_io/write_wfc_r.h" | ||
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| #include <ATen/kernels/blas.h> | ||
| #include <ATen/kernels/lapack.h> | ||
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| namespace ModuleESolver | ||
| { | ||
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| template <typename T> | ||
| ESolver_KS_LIP<T>::ESolver_KS_LIP() | ||
| { | ||
| this->classname = "ESolver_KS_LIP"; | ||
| this->basisname = "LIP"; | ||
| } | ||
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| template <typename T> | ||
| void ESolver_KS_LIP<T>::allocate_hsolver() | ||
| { | ||
| this->phsol = new hsolver::HSolverLIP<T>(this->pw_wfc); | ||
| } | ||
| template <typename T> | ||
| void ESolver_KS_LIP<T>::deallocate_hsolver() | ||
| { | ||
| if (this->phsol != nullptr) | ||
| { | ||
| delete reinterpret_cast<hsolver::HSolverLIP<T>*>(this->phsol); | ||
| this->phsol = nullptr; | ||
| } | ||
| } | ||
| template <typename T> | ||
| void ESolver_KS_LIP<T>::hamilt2density(const int istep, const int iter, const double ethr) | ||
| { | ||
| ModuleBase::TITLE("ESolver_KS_LIP", "hamilt2density"); | ||
| ModuleBase::timer::tick("ESolver_KS_LIP", "hamilt2density"); | ||
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| if (this->phsol != nullptr) | ||
| { | ||
| // reset energy | ||
| this->pelec->f_en.eband = 0.0; | ||
| this->pelec->f_en.demet = 0.0; | ||
| // choose if psi should be diag in subspace | ||
| // be careful that istep start from 0 and iter start from 1 | ||
| // if (iter == 1) | ||
| hsolver::DiagoIterAssist<T>::need_subspace = ((istep == 0 || istep == 1) && iter == 1) ? false : true; | ||
| hsolver::DiagoIterAssist<T>::SCF_ITER = iter; | ||
| hsolver::DiagoIterAssist<T>::PW_DIAG_THR = ethr; | ||
| hsolver::DiagoIterAssist<T>::PW_DIAG_NMAX = GlobalV::PW_DIAG_NMAX; | ||
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| // It is not a good choice to overload another solve function here, this will spoil the concept of | ||
| // multiple inheritance and polymorphism. But for now, we just do it in this way. | ||
| // In the future, there will be a series of class ESolver_KS_LCAO_PW, HSolver_LCAO_PW and so on. | ||
| std::weak_ptr<psi::Psi<T>> psig = this->p_wf_init->get_psig(); | ||
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| if (psig.expired()) | ||
| { | ||
| ModuleBase::WARNING_QUIT("ESolver_KS_PW::hamilt2density", "psig lifetime is expired"); | ||
| } | ||
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| // from HSolverLIP | ||
| this->phsol->solve(this->p_hamilt, // hamilt::Hamilt<T>* pHamilt, | ||
| this->kspw_psi[0], // psi::Psi<T>& psi, | ||
| this->pelec, // elecstate::ElecState<T>* pelec, | ||
| psig.lock().get()[0]); // psi::Psi<T>& transform, | ||
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| if (GlobalV::out_bandgap) | ||
| { | ||
| if (!GlobalV::TWO_EFERMI) | ||
| { | ||
| this->pelec->cal_bandgap(); | ||
| } | ||
| else | ||
| { | ||
| this->pelec->cal_bandgap_updw(); | ||
| } | ||
| } | ||
| } | ||
| else | ||
| { | ||
| ModuleBase::WARNING_QUIT("ESolver_KS_LIP", "HSolver has not been allocated."); | ||
| } | ||
| // add exx | ||
| #ifdef __LCAO | ||
| #ifdef __EXX | ||
| this->pelec->set_exx(GlobalC::exx_lip.get_exx_energy()); // Peize Lin add 2019-03-09 | ||
| #endif | ||
| #endif | ||
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| // calculate the delta_harris energy | ||
| // according to new charge density. | ||
| // mohan add 2009-01-23 | ||
| this->pelec->cal_energies(1); | ||
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| Symmetry_rho srho; | ||
| for (int is = 0; is < GlobalV::NSPIN; is++) | ||
| { | ||
| srho.begin(is, *(this->pelec->charge), this->pw_rhod, GlobalC::Pgrid, GlobalC::ucell.symm); | ||
| } | ||
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| // compute magnetization, only for LSDA(spin==2) | ||
| GlobalC::ucell.magnet.compute_magnetization(this->pelec->charge->nrxx, | ||
| this->pelec->charge->nxyz, | ||
| this->pelec->charge->rho, | ||
| this->pelec->nelec_spin.data()); | ||
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| // deband is calculated from "output" charge density calculated | ||
| // in sum_band | ||
| // need 'rho(out)' and 'vr (v_h(in) and v_xc(in))' | ||
| this->pelec->f_en.deband = this->pelec->cal_delta_eband(); | ||
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| ModuleBase::timer::tick("ESolver_KS_LIP", "hamilt2density"); | ||
| } | ||
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| template class ESolver_KS_LIP<std::complex<float>>; | ||
| template class ESolver_KS_LIP<std::complex<double>>; | ||
| // LIP is not supported on GPU yet. | ||
| } // namespace ModuleESolver |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,29 @@ | ||
| #ifndef ESOLVER_KS_LIP_H | ||
| #define ESOLVER_KS_LIP_H | ||
| #include "module_esolver/esolver_ks_pw.h" | ||
| #include "module_hsolver/hsolver_lcaopw.h" | ||
| namespace ModuleESolver | ||
| { | ||
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| template <typename T> | ||
| class ESolver_KS_LIP : public ESolver_KS_PW<T, base_device::DEVICE_CPU> | ||
| { | ||
| private: | ||
| using Real = typename GetTypeReal<T>::type; | ||
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| public: | ||
| ESolver_KS_LIP(); | ||
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| ~ESolver_KS_LIP() = default; | ||
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| /// All the other interfaces except this one are the same as ESolver_KS_PW. | ||
| virtual void hamilt2density(const int istep, const int iter, const double ethr) override; | ||
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| protected: | ||
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| virtual void allocate_hsolver() override; | ||
| virtual void deallocate_hsolver() override; | ||
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| }; | ||
| } // namespace ModuleESolver | ||
| #endif |
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