fix init

jieli-matrix · jieli-matrix · commit c57b8240cd6a · 2025-03-20T17:57:08.000+08:00
diff --git a/source/module_psi/psi_init.cpp b/source/module_psi/psi_init.cpp
@@ -265,7 +265,7 @@ void PSIInit<T, Device>::initialize_psi(Psi<std::complex<double>>* psi,
         {
             for (int ik = 0; ik < this->pw_wfc->nks; ++ik)
             {
-                if(ik > 0) continue;
+                if(PARAM.inp.use_k_continuity && ik > 0) continue;
                 //! Update Hamiltonian from other kpoint to the given one
                 p_hamilt->updateHk(ik);
 

Original file line number	Diff line number	Diff line change
`@@ -265,7 +265,7 @@ void PSIInit<T, Device>::initialize_psi(Psi<std::complex<double>>* psi,`
`265`	`265`	`{`
`266`	`266`	`for (int ik = 0; ik < this->pw_wfc->nks; ++ik)`
`267`	`267`	`{`
`268`		`- if(ik > 0) continue;`
	`268`	`+ if(PARAM.inp.use_k_continuity && ik > 0) continue;`
`269`	`269`	`//! Update Hamiltonian from other kpoint to the given one`
`270`	`270`	`p_hamilt->updateHk(ik);`
`271`	`271`