fix bug in sDFT-BPCG

Qianruipku · Qianruipku · commit 65e4ba199c53 · 2025-01-27T16:47:40.000+08:00
diff --git a/source/module_elecstate/module_charge/charge_mpi.cpp b/source/module_elecstate/module_charge/charge_mpi.cpp
@@ -119,7 +119,7 @@ void Charge::reduce_diff_pools(double* array_rho) const
 void Charge::rho_mpi()
 {
     ModuleBase::TITLE("Charge", "rho_mpi");
-    if (GlobalV::KPAR <= 1) {
+    if (GlobalV::KPAR * PARAM.inp.bndpar <= 1) {
         return;
 }
     ModuleBase::timer::tick("Charge", "rho_mpi");
diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_iter.cpp b/source/module_hamilt_pw/hamilt_stodft/sto_iter.cpp
@@ -668,7 +668,7 @@ void Stochastic_Iter<T, Device>::cal_storho(const UnitCell& ucell,
 
     delmem_complex_op()(porter);
 #ifdef __MPI
-    if(GlobalV::KPAR > 1)
+    if(GlobalV::KPAR * PARAM.inp.bndpar > 1)
     {
         for (int is = 0; is < nspin; ++is)
         {

Original file line number	Diff line number	Diff line change
`@@ -119,7 +119,7 @@ void Charge::reduce_diff_pools(double* array_rho) const`
`119`	`119`	`void Charge::rho_mpi()`
`120`	`120`	`{`
`121`	`121`	`ModuleBase::TITLE("Charge", "rho_mpi");`
`122`		`- if (GlobalV::KPAR <= 1) {`
	`122`	`+ if (GlobalV::KPAR * PARAM.inp.bndpar <= 1) {`
`123`	`123`	`return;`
`124`	`124`	`}`
`125`	`125`	`ModuleBase::timer::tick("Charge", "rho_mpi");`
Original file line number	Diff line number	Diff line change
`@@ -668,7 +668,7 @@ void Stochastic_Iter<T, Device>::cal_storho(const UnitCell& ucell,`
`668`	`668`
`669`	`669`	`delmem_complex_op()(porter);`
`670`	`670`	`#ifdef __MPI`
`671`		`- if(GlobalV::KPAR > 1)`
	`671`	`+ if(GlobalV::KPAR * PARAM.inp.bndpar > 1)`
`672`	`672`	`{`
`673`	`673`	`for (int is = 0; is < nspin; ++is)`
`674`	`674`	`{`