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DFT+U Refactor #7538

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DFT+U Refactor #7538

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0eb0796
format dftu_io.cpp
Jun 30, 2026
0e95a10
update output formats of DFT+U
Jun 30, 2026
87b9a09
update dftu, remove PARAM
Jun 30, 2026
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4 changes: 2 additions & 2 deletions source/source_esolver/esolver_ks_lcao.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -370,7 +370,7 @@ void ESolver_KS_LCAO<TK, TR>::iter_init(UnitCell& ucell, const int istep, const
}
#endif

init_dftu_lcao<TK>(istep, iter, PARAM.inp, &(this->dftu), this->dmat.dm, ucell, this->chr.rho, this->pw_rho->nrxx);
init_dftu_lcao<TK>(istep, iter, PARAM.inp.dft_plus_u, &(this->dftu), this->dmat.dm, ucell, this->chr.rho, this->pw_rho->nrxx);

#ifdef __MLALGO
// the density matrixes of DeePKS have been updated in each iter
Expand Down Expand Up @@ -481,7 +481,7 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(UnitCell& ucell, const int istep, int&
const std::vector<std::vector<TK>>& dm_vec = this->dmat.dm->get_DMK_vector();

// 1) calculate the local occupation number matrix and energy correction in DFT+U
finish_dftu_lcao<TK>(iter, conv_esolver, PARAM.inp, &(this->dftu), ucell, dm_vec, this->kv, this->p_chgmix->get_mixing_beta(), hamilt_lcao);
finish_dftu_lcao<TK>(iter, conv_esolver, PARAM.inp.dft_plus_u, PARAM.inp.out_chg[0], &(this->dftu), ucell, dm_vec, this->kv, this->p_chgmix->get_mixing_beta(), hamilt_lcao, PARAM.globalv.global_out_dir, PARAM.inp.nspin, PARAM.globalv.npol);

// 2) for deepks, calculate delta_e, output labels during electronic steps
this->deepks.delta_e(ucell, this->kv, this->orb_, this->pv, this->gd, dm_vec, this->pelec->f_en, PARAM.inp);
Expand Down
39 changes: 26 additions & 13 deletions source/source_lcao/dftu_lcao.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -9,14 +9,14 @@ namespace ModuleESolver
template <typename TK>
void init_dftu_lcao(const int istep,
const int iter,
const Input_para& inp,
int dft_plus_u,
void* dftu,
void* dm,
const UnitCell& ucell,
double** rho,
const int nrxx)
{
if (!inp.dft_plus_u)
if (!dft_plus_u)
{
return;
}
Expand All @@ -36,15 +36,19 @@ void init_dftu_lcao(const int istep,
template <typename TK>
void finish_dftu_lcao(const int iter,
const bool conv_esolver,
const Input_para& inp,
int dft_plus_u,
bool out_chg,
void* dftu,
const UnitCell& ucell,
const std::vector<std::vector<TK>>& dm_vec,
const K_Vectors& kv,
const double mixing_beta,
void* hamilt_lcao)
void* hamilt_lcao,
const std::string& global_out_dir,
int nspin,
int npol)
{
if (!inp.dft_plus_u)
if (!dft_plus_u)
{
return;
}
Expand All @@ -54,7 +58,7 @@ void finish_dftu_lcao(const int iter,

/// old DFT+U method calculates energy correction in esolver,
/// new DFT+U method calculates energy in Hamiltonian
if (inp.dft_plus_u == 2)
if (dft_plus_u == 2)
{
if (dftu_ptr->omc != 2)
{
Expand All @@ -63,7 +67,7 @@ void finish_dftu_lcao(const int iter,
}
dftu_ptr->cal_energy_correction(ucell, iter);
}
dftu_ptr->output(ucell);
dftu_ptr->output(ucell, out_chg, global_out_dir, nspin, npol);

/// use the converged occupation matrix for next MD/Relax SCF calculation
if (conv_esolver)
Expand All @@ -75,15 +79,16 @@ void finish_dftu_lcao(const int iter,
/// Template instantiation
template void init_dftu_lcao<double>(const int istep,
const int iter,
const Input_para& inp,
int dft_plus_u,
void* dftu,
void* dm,
const UnitCell& ucell,
double** rho,
const int nrxx);

template void init_dftu_lcao<std::complex<double>>(const int istep,
const int iter,
const Input_para& inp,
int dft_plus_u,
void* dftu,
void* dm,
const UnitCell& ucell,
Expand All @@ -92,21 +97,29 @@ template void init_dftu_lcao<std::complex<double>>(const int istep,

template void finish_dftu_lcao<double>(const int iter,
const bool conv_esolver,
const Input_para& inp,
int dft_plus_u,
bool out_chg,
void* dftu,
const UnitCell& ucell,
const std::vector<std::vector<double>>& dm_vec,
const K_Vectors& kv,
const double mixing_beta,
void* hamilt_lcao);
void* hamilt_lcao,
const std::string& global_out_dir,
int nspin,
int npol);
template void finish_dftu_lcao<std::complex<double>>(const int iter,
const bool conv_esolver,
const Input_para& inp,
int dft_plus_u,
bool out_chg,
void* dftu,
const UnitCell& ucell,
const std::vector<std::vector<std::complex<double>>>& dm_vec,
const K_Vectors& kv,
const double mixing_beta,
void* hamilt_lcao);
void* hamilt_lcao,
const std::string& global_out_dir,
int nspin,
int npol);

} // namespace ModuleESolver
14 changes: 9 additions & 5 deletions source/source_lcao/dftu_lcao.h
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Original file line number Diff line number Diff line change
Expand Up @@ -3,7 +3,6 @@

#include "source_cell/unitcell.h"
#include "source_cell/klist.h"
#include "source_io/module_parameter/input_parameter.h"

namespace ModuleESolver
{
Expand All @@ -26,7 +25,7 @@ namespace ModuleESolver
template <typename TK>
void init_dftu_lcao(const int istep,
const int iter,
const Input_para& inp,
int dft_plus_u,
void* dftu,
void* dm,
const UnitCell& ucell,
Expand All @@ -41,7 +40,8 @@ void init_dftu_lcao(const int istep,
*
* @param iter Current SCF iteration
* @param conv_esolver Whether ESolver has converged
* @param inp Input parameters
* @param dft_plus_u DFT+U mode (0=disabled, 1=old, 2=new)
* @param out_chg Whether to output onsite.dm
* @param dftu DFT+U object
* @param ucell Unit cell
* @param dm_vec Density matrix vector
Expand All @@ -52,13 +52,17 @@ void init_dftu_lcao(const int istep,
template <typename TK>
void finish_dftu_lcao(const int iter,
const bool conv_esolver,
const Input_para& inp,
int dft_plus_u,
bool out_chg,
void* dftu,
const UnitCell& ucell,
const std::vector<std::vector<TK>>& dm_vec,
const K_Vectors& kv,
const double mixing_beta,
void* hamilt_lcao);
void* hamilt_lcao,
const std::string& global_out_dir,
int nspin,
int npol);

} // namespace ModuleESolver

Expand Down
8 changes: 4 additions & 4 deletions source/source_lcao/module_dftu/dftu.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -238,9 +238,9 @@ void Plus_U::init(UnitCell& cell, // unitcell class
{
std::stringstream sst;
sst << "initial_onsite.dm";
this->read_occup_m(cell,sst.str());
this->read_occup_m(cell, sst.str(), PARAM.inp.init_chg, PARAM.inp.nspin, PARAM.globalv.npol);
#ifdef __MPI
this->local_occup_bcast(cell);
this->local_occup_bcast(cell, PARAM.inp.nspin, PARAM.globalv.npol);
#endif

mark_locale_initialized();
Expand All @@ -252,9 +252,9 @@ void Plus_U::init(UnitCell& cell, // unitcell class
{
std::stringstream sst;
sst << PARAM.globalv.global_readin_dir << "onsite.dm";
this->read_occup_m(cell,sst.str());
this->read_occup_m(cell, sst.str(), PARAM.inp.init_chg, PARAM.inp.nspin, PARAM.globalv.npol);
#ifdef __MPI
this->local_occup_bcast(cell);
this->local_occup_bcast(cell, PARAM.inp.nspin, PARAM.globalv.npol);
#endif
mark_locale_initialized();
}
Expand Down
21 changes: 16 additions & 5 deletions source/source_lcao/module_dftu/dftu.h
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Expand Up @@ -369,15 +369,26 @@ class Plus_U
// For reading/writing/broadcasting/copying relevant data structures
//=============================================================
public:
void output(const UnitCell& ucell);
void output(const UnitCell& ucell,
bool out_chg,
const std::string& global_out_dir,
int nspin,
int npol);

private:
void write_occup_m(const UnitCell& ucell,
std::ofstream& ofs,
bool diag=false);
std::ofstream& ofs,
bool diag,
int nspin,
int npol);
void read_occup_m(const UnitCell& ucell,
const std::string& fn);
void local_occup_bcast(const UnitCell& ucell);
const std::string& fn,
const std::string& init_chg,
int nspin,
int npol);
void local_occup_bcast(const UnitCell& ucell,
int nspin,
int npol);

//=============================================================
// In dftu_yukawa.cpp
Expand Down
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