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Remove init_basis_lcao from ESolver_LCAO to LCAO_domain (#4746)
* Build: manually link MKL scalapack in absence * add message output * set message type for finding elpa * Add scalapack setup for standard MKL config * move init_basis_lcao from ESolver_LCAO to LCAO_domain namespace * fix some remaining bugs * fix bug when compiling with exx --------- Co-authored-by: caic99 <[email protected]>
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98 changes: 98 additions & 0 deletions
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source/module_hamilt_lcao/hamilt_lcaodft/LCAO_init_basis.cpp
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,98 @@ | ||
| #include "LCAO_domain.h" | ||
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| /// once the GlobalC::exx_info has been deleted, this include can be gone | ||
| /// mohan note 2024-07-21 | ||
| #ifdef __EXX | ||
| #include "module_hamilt_pw/hamilt_pwdft/global.h" | ||
| #endif | ||
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| namespace LCAO_domain | ||
| { | ||
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| void init_basis_lcao(Parallel_Orbitals& pv, | ||
| const double &onsite_radius, | ||
| const double &lcao_ecut, | ||
| const double &lcao_dk, | ||
| const double &lcao_dr, | ||
| const double &lcao_rmax, | ||
| UnitCell& ucell, | ||
| TwoCenterBundle& two_center_bundle) | ||
| { | ||
| ModuleBase::TITLE("ESolver_KS_LCAO", "init_basis_lcao"); | ||
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| const int nlocal = GlobalV::NLOCAL; | ||
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| // autoset NB2D first | ||
| if (GlobalV::NB2D == 0) | ||
| { | ||
| if (nlocal > 0) | ||
| { | ||
| GlobalV::NB2D = (GlobalV::NSPIN == 4) ? 2 : 1; | ||
| } | ||
| if (nlocal > 500) | ||
| { | ||
| GlobalV::NB2D = 32; | ||
| } | ||
| if (nlocal > 1000) | ||
| { | ||
| GlobalV::NB2D = 64; | ||
| } | ||
| } | ||
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| // * reading the localized orbitals/projectors | ||
| // * construct the interpolation tables. | ||
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| two_center_bundle.build_orb(ucell.ntype, ucell.orbital_fn); | ||
| two_center_bundle.build_alpha(GlobalV::deepks_setorb, &ucell.descriptor_file); | ||
| two_center_bundle.build_orb_onsite(onsite_radius); | ||
| // currently deepks only use one descriptor file, so cast bool to int is | ||
| // fine | ||
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| // TODO Due to the omnipresence of GlobalC::ORB, we still have to rely | ||
| // on the old interface for now. | ||
| two_center_bundle.to_LCAO_Orbitals(GlobalC::ORB, lcao_ecut, lcao_dk, lcao_dr, lcao_rmax); | ||
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| ucell.infoNL.setupNonlocal(ucell.ntype, ucell.atoms, GlobalV::ofs_running, GlobalC::ORB); | ||
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| two_center_bundle.build_beta(ucell.ntype, ucell.infoNL.Beta); | ||
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| int Lmax = 0; | ||
| #ifdef __EXX | ||
| Lmax = GlobalC::exx_info.info_ri.abfs_Lmax; | ||
| #endif | ||
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| #ifdef USE_NEW_TWO_CENTER | ||
| two_center_bundle.tabulate(); | ||
| #else | ||
| two_center_bundle.tabulate(lcao_ecut, lcao_dk, lcao_dr, lcao_rmax); | ||
| #endif | ||
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| // setup_2d_division | ||
| #ifdef __MPI | ||
| // storage form of H and S matrices on each processor | ||
| // is determined in 'divide_HS_2d' subroutine | ||
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| int try_nb = pv.init(nlocal, nlocal, GlobalV::NB2D, DIAG_WORLD); | ||
| try_nb += pv.set_nloc_wfc_Eij(GlobalV::NBANDS, GlobalV::ofs_running, GlobalV::ofs_warning); | ||
| if (try_nb != 0) | ||
| { | ||
| pv.set(nlocal, nlocal, 1, pv.blacs_ctxt); | ||
| try_nb = pv.set_nloc_wfc_Eij(GlobalV::NBANDS, GlobalV::ofs_running, GlobalV::ofs_warning); | ||
| } | ||
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| // init blacs context for genelpa | ||
| pv.set_desc_wfc_Eij(nlocal, GlobalV::NBANDS, pv.nrow); | ||
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| #else | ||
| pv.set_serial(nlocal, nlocal); | ||
| pv.nrow_bands = nlocal; | ||
| pv.ncol_bands = GlobalV::NBANDS; | ||
| // Zhang Xiaoyang enable the serial version of LCAO and recovered this function usage. 2024-07-06 | ||
| #endif | ||
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| pv.set_atomic_trace(ucell.get_iat2iwt(), ucell.nat, nlocal); | ||
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| return; | ||
| } | ||
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| } |
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