Fix: SOC calculation in PW code would caused nan (#1212)

dyzheng · web-flow · commit f73db986919d · 2022-09-08T03:49:31.000Z
diff --git a/source/module_hsolver/hsolver_pw.cpp b/source/module_hsolver/hsolver_pw.cpp
@@ -158,7 +158,7 @@ void HSolverPW::hamiltSolvePsiK(hamilt::Hamilt* hm, psi::Psi<std::complex<double
 
 void HSolverPW::update_precondition(std::vector<double> &h_diag, const int ik, const int npw)
 {
-    h_diag.resize(h_diag.size(), 1.0);
+    h_diag.assign(h_diag.size(), 1.0);
     int precondition_type = 2;
     const double tpiba2 = this->wfc_basis->tpiba2;
     

Original file line number	Diff line number	Diff line change
`@@ -158,7 +158,7 @@ void HSolverPW::hamiltSolvePsiK(hamilt::Hamilt* hm, psi::Psi<std::complex<double`
`158`	`158`
`159`	`159`	`void HSolverPW::update_precondition(std::vector<double> &h_diag, const int ik, const int npw)`
`160`	`160`	`{`
`161`		`- h_diag.resize(h_diag.size(), 1.0);`
	`161`	`+ h_diag.assign(h_diag.size(), 1.0);`
`162`	`162`	`int precondition_type = 2;`
`163`	`163`	`const double tpiba2 = this->wfc_basis->tpiba2;`
`164`	`164`