modify back paw

A-006 · A-006 · commit 383b0f20bff2 · 2025-04-02T09:30:01.000+08:00
diff --git a/source/module_hsolver/diago_david.cpp b/source/module_hsolver/diago_david.cpp
@@ -165,6 +165,11 @@ int DiagoDavid<T, Device>::diag_once(const HPsiFunc& hpsi_func,
     {
         if(this->use_paw)
         {
+#ifdef USE_PAW
+            GlobalC::paw_cell.paw_nl_psi(1,
+                                         reinterpret_cast<const std::complex<double>*>(psi_in + m * ld_psi),
+                                         reinterpret_cast<std::complex<double>*>(&this->spsi[m * dim]));
+#endif
         }
         else
         {
@@ -186,6 +191,11 @@ int DiagoDavid<T, Device>::diag_once(const HPsiFunc& hpsi_func,
                          pre_matrix_mv_m[m]);
         if(this->use_paw)
         {
+#ifdef USE_PAW
+            GlobalC::paw_cell.paw_nl_psi(1,
+                                         reinterpret_cast<const std::complex<double>*>(basis + dim * m),
+                                         reinterpret_cast<std::complex<double>*>(&this->spsi[m * dim]));
+#endif
         }
         else
         {

Original file line number	Diff line number	Diff line change
`@@ -165,6 +165,11 @@ int DiagoDavid<T, Device>::diag_once(const HPsiFunc& hpsi_func,`
`165`	`165`	`{`
`166`	`166`	`if(this->use_paw)`
`167`	`167`	`{`
	`168`	`+#ifdef USE_PAW`
	`169`	`+ GlobalC::paw_cell.paw_nl_psi(1,`
	`170`	`+ reinterpret_cast<const std::complex<double>>(psi_in + m ld_psi),`
	`171`	`+ reinterpret_cast<std::complex<double>>(&this->spsi[m dim]));`
	`172`	`+#endif`
`168`	`173`	`}`
`169`	`174`	`else`
`170`	`175`	`{`
`@@ -186,6 +191,11 @@ int DiagoDavid<T, Device>::diag_once(const HPsiFunc& hpsi_func,`
`186`	`191`	`pre_matrix_mv_m[m]);`
`187`	`192`	`if(this->use_paw)`
`188`	`193`	`{`
	`194`	`+#ifdef USE_PAW`
	`195`	`+ GlobalC::paw_cell.paw_nl_psi(1,`
	`196`	`+ reinterpret_cast<const std::complex<double>>(basis + dim m),`
	`197`	`+ reinterpret_cast<std::complex<double>>(&this->spsi[m dim]));`
	`198`	`+#endif`
`189`	`199`	`}`
`190`	`200`	`else`
`191`	`201`	`{`