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Test: add coverage of force/stress for SOC, and delete useless code
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11 files changed

+9
-925
lines changed

11 files changed

+9
-925
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source/Makefile.Objects

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@@ -571,8 +571,6 @@ OBJS_LCAO=evolve_elec.o\
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stress_tools.o\
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edm.o\
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pulay_force_stress_center2.o\
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fvnl_dbeta_gamma.o\
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fvnl_dbeta_k.o\
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grid_init.o\
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spar_dh.o\
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spar_exx.o\

source/module_hamilt_lcao/hamilt_lcaodft/CMakeLists.txt

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@@ -21,8 +21,6 @@ if(ENABLE_LCAO)
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FORCE_k.cpp
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stress_tools.cpp
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edm.cpp
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fvnl_dbeta_gamma.cpp
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fvnl_dbeta_k.cpp
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grid_init.cpp
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spar_dh.cpp
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spar_exx.cpp

source/module_hamilt_lcao/hamilt_lcaodft/FORCE.h

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@@ -116,17 +116,6 @@ class Force_LCAO
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ModuleBase::matrix& stvnl_dphi,
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Record_adj* ra = nullptr);
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void cal_fvnl_dbeta(const elecstate::DensityMatrix<T, double>* dm,
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const Parallel_Orbitals& pv,
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const UnitCell& ucell,
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const LCAO_Orbitals& orb,
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const TwoCenterIntegrator& intor_orb_beta,
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Grid_Driver& gd,
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const bool isforce,
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const bool isstress,
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ModuleBase::matrix& fvnl_dbeta,
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ModuleBase::matrix& svnl_dbeta);
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//-------------------------------------------
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// forces related to local pseudopotentials
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//-------------------------------------------

source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp

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@@ -219,17 +219,6 @@ void Force_LCAO<double>::ftable(const bool isforce,
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//tvnl_dphi
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PulayForceStress::cal_pulay_fs(ftvnl_dphi, stvnl_dphi, *dm, ucell, pv, dHx, dHxy, isforce, isstress);
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/*this->cal_fvnl_dbeta(dm,
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pv,
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ucell,
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orb,
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*(two_center_bundle.overlap_orb_beta),
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GlobalC::GridD,
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isforce,
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isstress,
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fvnl_dbeta,
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svnl_dbeta);*/
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// vl_dphi
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PulayForceStress::cal_pulay_fs(fvl_dphi, svl_dphi, *dm, ucell, pelec->pot, gint, isforce, isstress, false/*reset dm to gint*/);
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source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp

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@@ -319,17 +319,6 @@ void Force_LCAO<std::complex<double>>::ftable(const bool isforce,
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// vl_dphi
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PulayForceStress::cal_pulay_fs(fvl_dphi, svl_dphi, *dm, ucell, pelec->pot, gint, isforce, isstress, false/*reset dm to gint*/);
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/*this->cal_fvnl_dbeta(dm,
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pv,
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ucell,
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orb,
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*(two_center_bundle.overlap_orb_beta),
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GlobalC::GridD,
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isforce,
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isstress,
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fvnl_dbeta,
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svnl_dbeta);*/
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#ifdef __DEEPKS
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if (PARAM.inp.deepks_scf)
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{

source/module_hamilt_lcao/hamilt_lcaodft/fvnl_dbeta_gamma.cpp

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