Fix the print condition of out_mat_hs for tddft

ErjieWu · ErjieWu · commit d67800c2bb1e · 2024-12-04T11:37:37.000+08:00
diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp
@@ -959,7 +959,7 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep)
 #endif
 
     // 6) write Hamiltonian and Overlap matrix
-    if (!PARAM.globalv.gamma_only_local && (PARAM.inp.out_mat_hs[0] || PARAM.inp.deepks_v_delta || PARAM.inp.esolver_type == 'tddft'))
+    if (!PARAM.globalv.gamma_only_local && (PARAM.inp.out_mat_hs[0] || PARAM.inp.deepks_v_delta))
     {
         this->GK.renew(true);
     }

Original file line number	Diff line number	Diff line change
`@@ -959,7 +959,7 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep)`
`959`	`959`	`#endif`
`960`	`960`
`961`	`961`	`// 6) write Hamiltonian and Overlap matrix`
`962`		`- if (!PARAM.globalv.gamma_only_local && (PARAM.inp.out_mat_hs[0] \|\| PARAM.inp.deepks_v_delta \|\| PARAM.inp.esolver_type == 'tddft'))`
	`962`	`+ if (!PARAM.globalv.gamma_only_local && (PARAM.inp.out_mat_hs[0] \|\| PARAM.inp.deepks_v_delta))`
`963`	`963`	`{`
`964`	`964`	`this->GK.renew(true);`
`965`	`965`	`}`