Update deepks_lcao.cpp

ErjieWu · web-flow · commit 68a60723e9a1 · 2024-12-11T21:12:35.000+08:00
diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.cpp
@@ -497,7 +497,7 @@ void hamilt::DeePKS<hamilt::OperatorLCAO<TK, TR>>::cal_HR_IJR(const double* hr_i
 
 inline void get_h_delta_k(int ik, double*& h_delta_k)
 {
-    h_delta_k = GlobalC::ld.H_V_delta[0].data();
+    h_delta_k = GlobalC::ld.H_V_delta[ik].data();
     return;
 }
 inline void get_h_delta_k(int ik, std::complex<double>*& h_delta_k)

Original file line number	Diff line number	Diff line change
`@@ -497,7 +497,7 @@ void hamilt::DeePKS<hamilt::OperatorLCAO<TK, TR>>::cal_HR_IJR(const double* hr_i`
`497`	`497`
`498`	`498`	`inline void get_h_delta_k(int ik, double*& h_delta_k)`
`499`	`499`	`{`
`500`		`- h_delta_k = GlobalC::ld.H_V_delta[0].data();`
	`500`	`+ h_delta_k = GlobalC::ld.H_V_delta[ik].data();`
`501`	`501`	`return;`
`502`	`502`	`}`
`503`	`503`	`inline void get_h_delta_k(int ik, std::complex<double>*& h_delta_k)`