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Feature: add stress for DFT+U and DeltaSpin in PW code
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dyzheng
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Sep 2, 2024
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457 changes: 276 additions & 181 deletions
457
source/module_hamilt_pw/hamilt_pwdft/fs_nonlocal_tools.cpp
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113 changes: 113 additions & 0 deletions
113
source/module_hamilt_pw/hamilt_pwdft/stress_func_onsite.cpp
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,113 @@ | ||
| #include "module_base/module_device/device.h" | ||
| #include "module_base/timer.h" | ||
| #include "module_hamilt_pw/hamilt_pwdft/onsite_projector.h" | ||
| #include "module_parameter/parameter.h" | ||
| #include "module_hamilt_lcao/module_dftu/dftu.h" | ||
| #include "module_hamilt_lcao/module_deltaspin/spin_constrain.h" | ||
| #include "stress_func.h" | ||
| // calculate the nonlocal pseudopotential stress in PW | ||
| template <typename FPTYPE, typename Device> | ||
| void Stress_Func<FPTYPE, Device>::stress_onsite(ModuleBase::matrix& sigma, | ||
| const ModuleBase::matrix& wg, | ||
| const ModulePW::PW_Basis_K* wfc_basis, | ||
| const UnitCell& ucell_in, | ||
| const psi::Psi<complex<FPTYPE>, Device>* psi_in, | ||
| ModuleSymmetry::Symmetry* p_symm) | ||
| { | ||
| ModuleBase::TITLE("Stress_Func", "stress_onsite"); | ||
| if(psi_in == nullptr || wfc_basis == nullptr) | ||
| { | ||
| return; | ||
| } | ||
| ModuleBase::timer::tick("Stress_Func", "stress_onsite"); | ||
|
|
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| FPTYPE* stress_device = nullptr; | ||
| resmem_var_op()(this->ctx, stress_device, 9); | ||
| setmem_var_op()(this->ctx, stress_device, 0, 9); | ||
| std::vector<FPTYPE> sigma_onsite(9, 0.0); | ||
|
|
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| auto* onsite_p = projectors::OnsiteProjector<FPTYPE, Device>::get_instance(); | ||
|
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| const int nks = wfc_basis->nks; | ||
| for (int ik = 0; ik < nks; ik++) // loop k points | ||
| { | ||
| // skip zero weights to speed up | ||
| int nbands_occ = wg.nc; | ||
| while (wg(ik, nbands_occ - 1) == 0.0) | ||
| { | ||
| nbands_occ--; | ||
| if (nbands_occ == 0) | ||
| { | ||
| break; | ||
| } | ||
| } | ||
| const int npm = nbands_occ; | ||
|
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| // calculate becp = <psi|beta> for all beta functions | ||
| onsite_p->get_fs_tools()->cal_becp(ik, npm); | ||
| // calculate dbecp = <psi|d(beta)/dR> for all beta functions | ||
| // calculate stress = \sum <psi|d(beta_j)/dR> * <psi|beta_i> * D_{ij} | ||
| for (int ipol = 0; ipol < 3; ipol++) | ||
| { | ||
| for (int jpol = 0; jpol <= ipol; jpol++) | ||
| { | ||
| FPTYPE* stress_device_tmp = stress_device + (ipol * 3 + jpol); | ||
| onsite_p->get_fs_tools()->cal_dbecp_s(ik, npm, ipol, jpol, nullptr); | ||
| if(PARAM.inp.dft_plus_u) | ||
| { | ||
| auto* dftu = ModuleDFTU::DFTU::get_instance(); | ||
| onsite_p->get_fs_tools()->cal_stress_dftu(ik, npm, stress_device_tmp, dftu->orbital_corr, dftu->get_eff_pot_pw(0)); | ||
| } | ||
| if(PARAM.inp.sc_mag_switch) | ||
| { | ||
| SpinConstrain<std::complex<double>, Device>& sc = SpinConstrain<std::complex<double>, Device>::getScInstance(); | ||
| const std::vector<ModuleBase::Vector3<double>>& lambda = sc.get_sc_lambda(); | ||
| onsite_p->get_fs_tools()->cal_stress_dspin(ik, npm, stress_device_tmp, lambda.data()); | ||
| } | ||
| } | ||
| } | ||
| } | ||
| // transfer stress from device to host | ||
| syncmem_var_d2h_op()(this->cpu_ctx, this->ctx, sigma_onsite.data(), stress_device, 9); | ||
| delmem_var_op()(this->ctx, stress_device); | ||
| // sum up forcenl from all processors | ||
| for (int l = 0; l < 3; l++) | ||
| { | ||
| for (int m = 0; m < 3; m++) | ||
| { | ||
| if (m > l) | ||
| { | ||
| sigma_onsite[l * 3 + m] = sigma_onsite[m * 3 + l]; | ||
| } | ||
| Parallel_Reduce::reduce_all(sigma_onsite[l * 3 + m]); // qianrui fix a bug for kpar > 1 | ||
| } | ||
| } | ||
| // rescale the stress with 1/omega | ||
| for (int ipol = 0; ipol < 3; ipol++) | ||
| { | ||
| for (int jpol = 0; jpol < 3; jpol++) | ||
| { | ||
| sigma_onsite[ipol * 3 + jpol] *= 1.0 / ucell_in.omega; | ||
| } | ||
| } | ||
|
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| for (int ipol = 0; ipol < 3; ipol++) | ||
| { | ||
| for (int jpol = 0; jpol < 3; jpol++) | ||
| { | ||
| sigma(ipol, jpol) = sigma_onsite[ipol * 3 + jpol]; | ||
| } | ||
| } | ||
| // do symmetry | ||
| if (ModuleSymmetry::Symmetry::symm_flag == 1) | ||
| { | ||
| p_symm->symmetrize_mat3(sigma, ucell_in.lat); | ||
| } // end symmetry | ||
|
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| ModuleBase::timer::tick("Stress_Func", "stress_onsite"); | ||
| } | ||
|
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| template class Stress_Func<double, base_device::DEVICE_CPU>; | ||
| #if ((defined __CUDA) || (defined __ROCM)) | ||
| template class Stress_Func<double, base_device::DEVICE_GPU>; | ||
| #endif |
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