fix a bug in rhog_symmetry (#2039)

maki49 · web-flow · commit fd3d35591ed3 · 2023-03-10T11:08:23.000+08:00
* fix: modify atom-sort algorithm and coresponding unit test

* fix a bug in rhog_symmetry

* modify result.ref
diff --git a/source/module_cell/module_symmetry/symmetry.cpp b/source/module_cell/module_symmetry/symmetry.cpp
@@ -1409,7 +1409,7 @@ void Symmetry::rhog_symmetry(std::complex<double> *rhogtot,
                         // for each pricell in supercell:
                         for(int ipt=0;ipt<this->ncell;++ipt)
                         {
-                            arg = ( tmp_gdirect_double * (gtrans[isym]+ptrans[ipt]) ) * ModuleBase::TWO_PI;
+                            arg = ( tmp_gdirect_double * (gtrans[invmap[isym]]+ptrans[ipt]) ) * ModuleBase::TWO_PI;
                             cos_arg += cos(arg);
                             sin_arg += sin(arg);   
                         }
diff --git a/tests/integrate/108_PW_RE_MB/result.ref b/tests/integrate/108_PW_RE_MB/result.ref
@@ -1,4 +1,4 @@
-etotref -211.6198578530745920
-etotperatomref -105.8099289265
-totalforceref 6.583242
+etotref -211.6198578559943826
+etotperatomref -105.8099289280
+totalforceref 6.583530
 totaltimeref 0.33222

Original file line number	Diff line number	Diff line change
`@@ -1409,7 +1409,7 @@ void Symmetry::rhog_symmetry(std::complex<double> *rhogtot,`
`1409`	`1409`	`// for each pricell in supercell:`
`1410`	`1410`	`for(int ipt=0;ipt<this->ncell;++ipt)`
`1411`	`1411`	`{`
`1412`		`- arg = ( tmp_gdirect_double * (gtrans[isym]+ptrans[ipt]) ) * ModuleBase::TWO_PI;`
	`1412`	`+ arg = ( tmp_gdirect_double * (gtrans[invmap[isym]]+ptrans[ipt]) ) * ModuleBase::TWO_PI;`
`1413`	`1413`	`cos_arg += cos(arg);`
`1414`	`1414`	`sin_arg += sin(arg);`
`1415`	`1415`	`}`