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Author: ESROAMER

source/module_esolver/esolver_ks_lcao_tddft.cpp

@@ -116,8 +116,50 @@ void ESolver_KS_LCAO_TDDFT::before_all_runners(const Input_para& inp, UnitCell&
 
     // this line should be optimized
     this->pelec_td = dynamic_cast<elecstate::ElecStateLCAO_TDDFT*>(this->pelec);
+
+    this->atoms_fixed = !ucell.if_atoms_can_move();
 }
+void ESolver_KS_LCAO_TDDFT::cal_force(ModuleBase::matrix& force)
+{
+    if(atoms_fixed)
+    {
+        return;
+    }
+    ModuleBase::TITLE("ESolver_KS_LCAO_TDDFT", "cal_force");
+    ModuleBase::timer::tick("ESolver_KS_LCAO_TDDFT", "cal_force");
+
+    Force_Stress_LCAO<std::complex<>double> fsl(this->RA, GlobalC::ucell.nat);
+
+    fsl.getForceStress(PARAM.inp.cal_force,
+                       PARAM.inp.cal_stress,
+                       PARAM.inp.test_force,
+                       PARAM.inp.test_stress,
+                       this->pv,
+                       this->pelec,
+                       this->psi,
+                       this->GG, // mohan add 2024-04-01
+                       this->GK, // mohan add 2024-04-01
+                       two_center_bundle_,
+                       orb_,
+                       force,
+                       this->scs,
+                       this->sf,
+                       this->kv,
+                       this->pw_rho,
+#ifdef __EXX
+                       *this->exx_lri_double,
+                       *this->exx_lri_complex,
+#endif
+                       &GlobalC::ucell.symm);
 
+    // delete RA after cal_force
+
+    this->RA.delete_grid();
+
+    this->have_force = true;
+
+    ModuleBase::timer::tick("ESolver_KS_LCAO_TDDFT", "cal_force");
+}
 void ESolver_KS_LCAO_TDDFT::hamilt2density(const int istep, const int iter, const double ethr)
 {
     pelec->charge->save_rho_before_sum_band();

source/module_esolver/esolver_ks_lcao_tddft.h

@@ -18,6 +18,8 @@ class ESolver_KS_LCAO_TDDFT : public ESolver_KS_LCAO<std::complex<double>, doubl
 
     void before_all_runners(const Input_para& inp, UnitCell& cell) override;
 
+    void cal_force(ModuleBase::matrix& force) override;
+
     psi::Psi<std::complex<double>>* psi_laststep = nullptr;
 
     std::complex<double>** Hk_laststep = nullptr;
@@ -37,6 +39,8 @@ class ESolver_KS_LCAO_TDDFT : public ESolver_KS_LCAO<std::complex<double>, doubl
     virtual void after_scf(const int istep) override;
 
     void cal_edm_tddft();
+
+    bool atom_fixed = false;
 };
 
 } // namespace ModuleESolver