abacusmodeling
diff --git a/‎doc/abacus_manual.pdf‎
-307 KB b/‎doc/abacus_manual.pdf‎
-307 KB
diff --git a/‎source/src_pw/charge.cpp‎
Lines changed: 1 addition & 0 deletions b/‎source/src_pw/charge.cpp‎
Lines changed: 1 addition & 0 deletions
diff --git a/‎tests/integrate/260_NO_15_PK_PU_AF/.STRU.swp‎
-12 KB b/‎tests/integrate/260_NO_15_PK_PU_AF/.STRU.swp‎
-12 KB
@@ -1220,6 +1220,7 @@ void Charge::cal_nelec(void)
 	// calculate number of bands (setup.f90)
 	//=======================================
 	double occupied_bands = static_cast<double>(nelec/ModuleBase::DEGSPIN);	
+	if(GlobalV::LSPINORB==1) occupied_bands = static_cast<double>(nelec);
 
 	if( (occupied_bands - std::floor(occupied_bands)) > 0.0 )
 	{
Original file line number	Diff line number	Diff line change
`@@ -1220,6 +1220,7 @@ void Charge::cal_nelec(void)`
`1220`	`1220`	`// calculate number of bands (setup.f90)`
`1221`	`1221`	`//=======================================`
`1222`	`1222`	`double occupied_bands = static_cast<double>(nelec/ModuleBase::DEGSPIN);`
	`1223`	`+ if(GlobalV::LSPINORB==1) occupied_bands = static_cast<double>(nelec);`
`1223`	`1224`
`1224`	`1225`	`if( (occupied_bands - std::floor(occupied_bands)) > 0.0 )`
`1225`	`1226`	`{`