Fix rt-tddft crash (#6410)

ESROAMER · web-flow · commit afd9b089e9cb · 2025-07-23T22:04:44.000+08:00
* Add files via upload

* Add files via upload
diff --git a/source/source_lcao/module_rt/velocity_op.cpp b/source/source_lcao/module_rt/velocity_op.cpp
@@ -295,7 +295,11 @@ void Velocity_op<TR>::calculate_vcomm_r()
                     std::complex<double>* tmp_c[3] = {nullptr, nullptr, nullptr};
                     for (int i = 0; i < 3; i++)
                     {
-                        tmp_c[i] = this->current_term[i]->find_matrix(iat1, iat2, R_vector[0], R_vector[1], R_vector[2])->get_pointer();
+                        hamilt::BaseMatrix<std::complex<double>>* matrix_ptr = this->current_term[i]->find_matrix(iat1, iat2, R_vector[0], R_vector[1], R_vector[2]);
+                        if (matrix_ptr != nullptr)
+                        {
+                            tmp_c[i] = matrix_ptr->get_pointer();
+                        }
                     }
                     // if not found , skip this pair of atoms
                     if (tmp_c[0] != nullptr)
@@ -432,7 +436,11 @@ void Velocity_op<TR>::calculate_grad_term()
             std::complex<double>* tmp_c[3] = {nullptr, nullptr, nullptr};
             for (int i = 0; i < 3; i++)
             {
-                tmp_c[i] = this->current_term[i]->find_matrix(iat1, iat2, R_index2)->get_pointer();
+                hamilt::BaseMatrix<std::complex<double>>* matrix_ptr = this->current_term[i]->find_matrix(iat1, iat2, R_index2);
+                if (matrix_ptr != nullptr)
+                {
+                    tmp_c[i] = matrix_ptr->get_pointer();
+                }
             }
             if (tmp_c[0] != nullptr)
             {

Original file line number	Diff line number	Diff line change
`@@ -295,7 +295,11 @@ void Velocity_op<TR>::calculate_vcomm_r()`
`295`	`295`	`std::complex<double>* tmp_c[3] = {nullptr, nullptr, nullptr};`
`296`	`296`	`for (int i = 0; i < 3; i++)`
`297`	`297`	`{`
`298`		`- tmp_c[i] = this->current_term[i]->find_matrix(iat1, iat2, R_vector[0], R_vector[1], R_vector[2])->get_pointer();`
	`298`	`+ hamilt::BaseMatrix<std::complex<double>>* matrix_ptr = this->current_term[i]->find_matrix(iat1, iat2, R_vector[0], R_vector[1], R_vector[2]);`
	`299`	`+ if (matrix_ptr != nullptr)`
	`300`	`+ {`
	`301`	`+ tmp_c[i] = matrix_ptr->get_pointer();`
	`302`	`+ }`
`299`	`303`	`}`
`300`	`304`	`// if not found , skip this pair of atoms`
`301`	`305`	`if (tmp_c[0] != nullptr)`
`@@ -432,7 +436,11 @@ void Velocity_op<TR>::calculate_grad_term()`
`432`	`436`	`std::complex<double>* tmp_c[3] = {nullptr, nullptr, nullptr};`
`433`	`437`	`for (int i = 0; i < 3; i++)`
`434`	`438`	`{`
`435`		`- tmp_c[i] = this->current_term[i]->find_matrix(iat1, iat2, R_index2)->get_pointer();`
	`439`	`+ hamilt::BaseMatrix<std::complex<double>>* matrix_ptr = this->current_term[i]->find_matrix(iat1, iat2, R_index2);`
	`440`	`+ if (matrix_ptr != nullptr)`
	`441`	`+ {`
	`442`	`+ tmp_c[i] = matrix_ptr->get_pointer();`
	`443`	`+ }`
`436`	`444`	`}`
`437`	`445`	`if (tmp_c[0] != nullptr)`
`438`	`446`	`{`