Fix: DFT+U nscf calculation of nspin=1 and output onsite.dm with out_chg>=0

dyzheng · dyzheng · commit f8db2b97931c · 2025-09-30T10:11:34.000+08:00
diff --git a/source/module_hamilt_lcao/module_dftu/dftu_io.cpp b/source/module_hamilt_lcao/module_dftu/dftu_io.cpp
@@ -55,7 +55,7 @@ void DFTU::output(const UnitCell &ucell)
     
     //Write onsite.dm
     std::ofstream ofdftu;
-    if(PARAM.inp.out_chg[0]){
+    if(PARAM.inp.out_chg[0] != -1){
       if(GlobalV::MY_RANK == 0){
         ofdftu.open(PARAM.globalv.global_out_dir + "onsite.dm");
       }
@@ -309,7 +309,7 @@ void DFTU::read_occup_m(const UnitCell& ucell,
 
                             if (PARAM.inp.nspin == 1 || PARAM.inp.nspin == 2)
                             {
-                                for (int is = 0; is < 2; is++)
+                                for (int is = 0; is < PARAM.inp.nspin; is++)
                                 {
                                     ifdftu >> word;
                                     if (strcmp("spin", word) == 0)

Original file line number	Diff line number	Diff line change
`@@ -55,7 +55,7 @@ void DFTU::output(const UnitCell &ucell)`
`55`	`55`
`56`	`56`	`//Write onsite.dm`
`57`	`57`	`std::ofstream ofdftu;`
`58`		`- if(PARAM.inp.out_chg[0]){`
	`58`	`+ if(PARAM.inp.out_chg[0] != -1){`
`59`	`59`	`if(GlobalV::MY_RANK == 0){`
`60`	`60`	`ofdftu.open(PARAM.globalv.global_out_dir + "onsite.dm");`
`61`	`61`	`}`
`@@ -309,7 +309,7 @@ void DFTU::read_occup_m(const UnitCell& ucell,`
`309`	`309`
`310`	`310`	`if (PARAM.inp.nspin == 1 \|\| PARAM.inp.nspin == 2)`
`311`	`311`	`{`
`312`		`- for (int is = 0; is < 2; is++)`
	`312`	`+ for (int is = 0; is < PARAM.inp.nspin; is++)`
`313`	`313`	`{`
`314`	`314`	`ifdftu >> word;`
`315`	`315`	`if (strcmp("spin", word) == 0)`