fix bug

haozhihan · haozhihan · commit 6974d425232c · 2024-11-17T17:02:40.000+08:00
diff --git a/source/module_esolver/esolver_ks_pw.cpp b/source/module_esolver/esolver_ks_pw.cpp
@@ -362,7 +362,7 @@ void ESolver_KS_PW<T, Device>::hamilt2density_single(const int istep, const int
     //---------------------------------------------------------------------------------------------------------------
     //---------------------------------for psi init guess!!!!--------------------------------------------------------
     //---------------------------------------------------------------------------------------------------------------
-    if (!PARAM.inp.psi_initializer && PARAM.inp.basis_type == "pw" && iter == 1)
+    if (!PARAM.inp.psi_initializer && PARAM.inp.basis_type == "pw" && this->init_psi == false)
     {
         for (int ik = 0; ik < this->pw_wfc->nks; ++ik)
         {
diff --git a/source/module_esolver/esolver_sdft_pw.cpp b/source/module_esolver/esolver_sdft_pw.cpp
@@ -190,7 +190,7 @@ void ESolver_SDFT_PW<T, Device>::hamilt2density_single(int istep, int iter, doub
     //---------------------------------------------------------------------------------------------------------------
     //---------------------------------for psi init guess!!!!--------------------------------------------------------
     //---------------------------------------------------------------------------------------------------------------
-    if (!PARAM.inp.psi_initializer && PARAM.inp.basis_type == "pw" && iter == 1)
+    if (!PARAM.inp.psi_initializer && PARAM.inp.basis_type == "pw" && this->init_psi == false)
     {
         for (int ik = 0; ik < this->pw_wfc->nks; ++ik)
         {

Original file line number	Diff line number	Diff line change
`@@ -362,7 +362,7 @@ void ESolver_KS_PW<T, Device>::hamilt2density_single(const int istep, const int`
`362`	`362`	`//---------------------------------------------------------------------------------------------------------------`
`363`	`363`	`//---------------------------------for psi init guess!!!!--------------------------------------------------------`
`364`	`364`	`//---------------------------------------------------------------------------------------------------------------`
`365`		`- if (!PARAM.inp.psi_initializer && PARAM.inp.basis_type == "pw" && iter == 1)`
	`365`	`+ if (!PARAM.inp.psi_initializer && PARAM.inp.basis_type == "pw" && this->init_psi == false)`
`366`	`366`	`{`
`367`	`367`	`for (int ik = 0; ik < this->pw_wfc->nks; ++ik)`
`368`	`368`	`{`
Original file line number	Diff line number	Diff line change
`@@ -190,7 +190,7 @@ void ESolver_SDFT_PW<T, Device>::hamilt2density_single(int istep, int iter, doub`
`190`	`190`	`//---------------------------------------------------------------------------------------------------------------`
`191`	`191`	`//---------------------------------for psi init guess!!!!--------------------------------------------------------`
`192`	`192`	`//---------------------------------------------------------------------------------------------------------------`
`193`		`- if (!PARAM.inp.psi_initializer && PARAM.inp.basis_type == "pw" && iter == 1)`
	`193`	`+ if (!PARAM.inp.psi_initializer && PARAM.inp.basis_type == "pw" && this->init_psi == false)`
`194`	`194`	`{`
`195`	`195`	`for (int ik = 0; ik < this->pw_wfc->nks; ++ik)`
`196`	`196`	`{`