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abacus_fixer
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Merge remote-tracking branch 'upstream/develop' into 2026-08-10-b
2 parents 5117591 + 4ec173c commit 6821497

53 files changed

Lines changed: 108 additions & 128 deletions

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‎source/Makefile.Objects‎

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@@ -754,8 +754,8 @@ OBJS_SRCPW=h_ewald_pw.o\
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vnl_op.o\
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magnetism.o\
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occupy.o\
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structure_factor.o\
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structure_factor_k.o\
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stru_fac.o\
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stru_fac_k.o\
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soc.o\
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sto_iter.o\
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sto_che.o\

‎source/source_esolver/esolver_fp.h‎

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#include "source_estate/module_charge/charge_extra.h" // charge extrapolation
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#include "source_hamilt/module_surchem/surchem.h" // solvation model
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#include "source_base/parallel_grid.h" // Parallel_Grid (value member below)
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#include "source_pw/module_pwdft/structure_factor.h" // structure factor
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#include "source_pw/module_pwdft/stru_fac.h" // structure factor
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#include "source_pw/module_pwdft/vl_pw.h" // local pseudopotential
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#include <fstream>

‎source/source_esolver/esolver_ks_lcaopw.cpp‎

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{
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XC_Functional::set_xc_first_loop(ucell);
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this->exx_lip = std::unique_ptr<Exx_Lip<T>>(new Exx_Lip<T>(GlobalC::exx_info.info_lip,
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ucell.symm,
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&this->kv,
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this->psi_local,
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this->stp.template get_psi_t<T, base_device::DEVICE_CPU>(),
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this->pw_wfc,
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this->pw_rho,
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this->sf,
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&ucell,
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this->pelec));
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}

‎source/source_estate/module_charge/charge_extra.h‎

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#include "charge.h"
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#include "source_cell/unitcell.h"
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#include "source_pw/module_pwdft/structure_factor.h"
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#include "source_pw/module_pwdft/stru_fac.h"
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#ifdef __MPI
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#include "source_base/parallel_grid.h"
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#endif

‎source/source_estate/module_pot/potential_new.h‎

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#include "pot_base.h"
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#include "source_base/complexmatrix.h"
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#include "source_hamilt/module_surchem/surchem.h"
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#include "source_pw/module_pwdft/structure_factor.h"
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#include "source_pw/module_pwdft/stru_fac.h"
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#include "source_pw/module_pwdft/vsep_pw.h"
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#include <memory>

‎source/source_estate/setup_estate_pw.h‎

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#include "source_cell/unitcell.h"
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#include "source_cell/klist.h"
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#include "source_pw/module_pwdft/structure_factor.h"
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#include "source_pw/module_pwdft/stru_fac.h"
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#include "source_estate/elecstate.h"
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#include "source_pw/module_pwdft/vl_pw.h"
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#include "source_pw/module_pwdft/vsep_pw.h"

‎source/source_hamilt/module_surchem/cal_pseudo.cpp‎

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#include "surchem.h"
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#include "source_pw/module_pwdft/structure_factor.h" // Structure_Factor member access (sf->strucFac)
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#include "source_pw/module_pwdft/stru_fac.h" // Structure_Factor member access (sf->strucFac)
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// atom_in surchem::GetAtom;
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‎source/source_hamilt/module_surchem/test/CMakeLists.txt‎

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@@ -15,7 +15,7 @@ AddTest(
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AddTest(
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TARGET MODULE_HAMILT_surchem_cal_pseudo
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LIBS parameter planewave device base psi
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SOURCES cal_pseudo_test.cpp ../cal_pseudo.cpp ../surchem.cpp ../cal_epsilon.cpp ../../../source_pw/module_pwdft/structure_factor.cpp
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SOURCES cal_pseudo_test.cpp ../cal_pseudo.cpp ../surchem.cpp ../cal_epsilon.cpp ../../../source_pw/module_pwdft/stru_fac.cpp
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)
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AddTest(

‎source/source_hamilt/module_surchem/test/setcell.h‎

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#include "source_cell/module_neighbor/sltk_grid_driver.h"
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#include "source_cell/unitcell.h"
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#include "source_base/parallel_grid.h"
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#include "source_pw/module_pwdft/structure_factor.h"
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#include "source_pw/module_pwdft/stru_fac.h"
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namespace GlobalC
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{

‎source/source_hsolver/test/diago_bpcg_test.cpp‎

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#include "source_base/inverse_matrix.h"
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#include "source_base/module_external/lapack_connector.h"
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#include "source_pw/module_pwdft/structure_factor.h"
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#include "source_psi/psi.h"
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#include "source_hamilt/hamilt.h"
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#include "source_pw/module_pwdft/hamilt_pw.h"

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