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Fix: DFT+U nscf calculation of nspin=1 and output onsite.dm with out_chg>=0 #6550

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Merged
merged 2 commits into from
Sep 30, 2025
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Fix: DFT+U nscf calculation of nspin=1 and output onsite.dm with out_chg>=0 #6550

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f8db2b9
Fix: DFT+U nscf calculation of nspin=1 and output onsite.dm with out_…
Sep 30, 2025
e28409d
Fix: nscf force calculation with DFT+U
Sep 30, 2025
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5 changes: 4 additions & 1 deletion source/module_esolver/esolver_ks_lcao.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -669,7 +669,10 @@ void ESolver_KS_LCAO<TK, TR>::iter_init(UnitCell& ucell, const int istep, const

if (PARAM.inp.dft_plus_u)
{
if (istep != 0 || iter != 1)
// set_dmr to calculate the onsite-matrix and the energy correction for DFT+U,
// in SCF calculation, the DMR is updated from the second iteration
// in NSCF calculation, the DMR is not updated, so always set_dmr here
if (istep != 0 || iter != 1 || PARAM.inp.calculation == "nscf")
{
GlobalC::dftu.set_dmr(dynamic_cast<elecstate::ElecStateLCAO<TK>*>(this->pelec)->get_DM());
}
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4 changes: 2 additions & 2 deletions source/module_hamilt_lcao/module_dftu/dftu_io.cpp
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Expand Up @@ -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");
}
Expand Down Expand Up @@ -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)
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