Merge pull request #1204 from ddhhss/develop

caic99 · web-flow · commit 55527424b2fc · 2022-09-06T13:13:36.000+08:00
Fix：Bug in parallel computing of compensating force.
diff --git a/source/module_surchem/H_correction_pw.cpp b/source/module_surchem/H_correction_pw.cpp
@@ -287,6 +287,7 @@ void surchem::cal_comp_force(ModuleBase::matrix &force_comp, ModulePW::PW_Basis
             ++iat;
         }
     }
+    Parallel_Reduce::reduce_double_pool(force_comp.c, force_comp.nr * force_comp.nc);
     delete[] vloc_at;
     delete[] N;
     delete[] phi_comp_G;

Original file line number	Diff line number	Diff line change
`@@ -287,6 +287,7 @@ void surchem::cal_comp_force(ModuleBase::matrix &force_comp, ModulePW::PW_Basis`
`287`	`287`	`++iat;`
`288`	`288`	`}`
`289`	`289`	`}`
	`290`	`+ Parallel_Reduce::reduce_double_pool(force_comp.c, force_comp.nr * force_comp.nc);`
`290`	`291`	`delete[] vloc_at;`
`291`	`292`	`delete[] N;`
`292`	`293`	`delete[] phi_comp_G;`