update the cal_psedudo.cpp

A-006 · A-006 · commit cf36c6fcfbd8 · 2024-11-27T21:38:39.000+08:00
diff --git a/source/module_hamilt_general/module_surchem/cal_pseudo.cpp b/source/module_hamilt_general/module_surchem/cal_pseudo.cpp
@@ -8,7 +8,8 @@ void surchem::gauss_charge(const UnitCell& cell,
                            complex<double>* N,
                            Structure_Factor* sf)
 {
-    sf->setup_structure_factor(&GlobalC::ucell, rho_basis); // call strucFac(ntype,ngmc)
+    UnitCell cell_tmp = cell;
+    sf->setup_structure_factor(&cell_tmp, rho_basis); // call strucFac(ntype,ngmc)
     for (int it = 0; it < cell.ntype; it++)
     {
         double RCS = GetAtom.atom_RCS[cell.atoms[it].ncpp.psd];

Original file line number	Diff line number	Diff line change
`@@ -8,7 +8,8 @@ void surchem::gauss_charge(const UnitCell& cell,`
`8`	`8`	`complex<double>* N,`
`9`	`9`	`Structure_Factor* sf)`
`10`	`10`	`{`
`11`		`- sf->setup_structure_factor(&GlobalC::ucell, rho_basis); // call strucFac(ntype,ngmc)`
	`11`	`+ UnitCell cell_tmp = cell;`
	`12`	`+ sf->setup_structure_factor(&cell_tmp, rho_basis); // call strucFac(ntype,ngmc)`
`12`	`13`	`for (int it = 0; it < cell.ntype; it++)`
`13`	`14`	`{`
`14`	`15`	`double RCS = GetAtom.atom_RCS[cell.atoms[it].ncpp.psd];`