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Refactor DFT+U compact occupation writer #8196

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Merged
mohanchen merged 7 commits into from
Oct 23, 2026
Merged

Refactor DFT+U compact occupation writer #8196

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2e019ee
Test DFT+U compact occupation writer roundtrips
lanshuyue Oct 21, 2026
eaf3c24
Remove legacy DFT+U occupation writer
lanshuyue Oct 21, 2026
37f7cab
Split DFT+U compact occupation writer
lanshuyue Oct 21, 2026
2ee0fee
Simplify DFT+U occupation output interfaces
lanshuyue Oct 21, 2026
f0f0207
Resolve CMake conflicts with develop formatting
lanshuyue Oct 21, 2026
a612a74
Merge branch 'develop' into codex/refactor-dftu-io-writer-pr
lanshuyue Oct 21, 2026
98cd900
Address review: assert mag/nelec diagnostics, drop dead code
lanshuyue Oct 21, 2026
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1 change: 1 addition & 0 deletions source/Makefile.Objects
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Original file line number Diff line number Diff line change
Expand Up @@ -970,6 +970,7 @@ OBJS_SRCPW=h_ewald_pw.o\
dftu_base.o\
dftu_base_io.o\
dftu_base_io_read.o\
dftu_base_io_write.o\
dftu_pw.o\
dftu_pw_tools.o\
yukawa_screening.o\
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20 changes: 6 additions & 14 deletions source/source_esolver/esolver_ks_lcao.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -678,7 +678,6 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(UnitCell& ucell, const int istep, int&
// Read globalv values once into locals so the repeated DFT+U call sites
// below do not each re-enter the global dependency surface.
const std::string& global_out_dir = PARAM.globalv.global_out_dir;
const int npol = PARAM.globalv.npol;
const bool gamma_only_local = PARAM.globalv.gamma_only_local;
finish_dftu_lcao<TK>(conv_esolver,
this->inp_->dft_plus_u,
Expand All @@ -690,7 +689,6 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(UnitCell& ucell, const int istep, int&
hamilt_lcao,
global_out_dir,
this->inp_->nspin,
npol,
gamma_only_local,
istep,
iter,
Expand Down Expand Up @@ -720,15 +718,14 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(UnitCell& ucell, const int istep, int&
// overwrite occ_mat.txt with the latest occupation matrix and the
// actual charge-density residual; ESolver_KS::iter_finish() above has
// computed drho for this electronic step.
const DFTU_BASE::OccmatStepInfo occmat_step{istep,
iter,
this->scf_thr,
this->drho};
DFTU_BASE::write_latest_occmat(*this->dftu_,
ucell,
global_out_dir,
this->inp_->nspin,
npol,
istep,
iter,
this->scf_thr,
this->drho,
occmat_step,
occmat_cfg,
DFTU_BASE::SOC_LAYOUT_SPIN_BASIS_REAL);

Expand All @@ -738,14 +735,9 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(UnitCell& ucell, const int istep, int&
DFTU_BASE::append_ion_step_snapshot(*this->dftu_,
ucell,
global_out_dir,
this->inp_->nspin,
npol,
istep,
iter,
occmat_step,
conv_esolver,
true,
this->scf_thr,
this->drho,
occmat_cfg,
DFTU_BASE::SOC_LAYOUT_SPIN_BASIS_REAL);

Expand Down
22 changes: 7 additions & 15 deletions source/source_esolver/esolver_ks_pw.cpp
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Expand Up @@ -249,8 +249,7 @@ void ESolver_KS_PW<T, Device>::iter_init(UnitCell& ucell, const int istep, const
init_occmat_cfg,
this->kv.isk.data(),
this->inp_->nspin,
this->inp_->kpar,
PARAM.globalv.npol);
this->inp_->kpar);

// mohan add 2025-11: push DFT+U energy from Plus_U instance to ElecState
if (this->inp_->dft_plus_u)
Expand Down Expand Up @@ -380,22 +379,20 @@ void ESolver_KS_PW<T, Device>::iter_finish(UnitCell& ucell, const int istep, int
this->inp_->scf_nmax,
this->inp_->out_occ_mat,
this->inp_->dft_plus_u};
const DFTU_BASE::OccmatStepInfo occmat_step{istep,
iter,
this->scf_thr,
this->drho};
// Read globalv values once into locals so the repeated DFT+U call sites
// below do not each re-enter the global dependency surface.
const std::string& global_out_dir = PARAM.globalv.global_out_dir;
const int npol = PARAM.globalv.npol;
const bool latest_ready = (iter > 1 || istep > 0);
if (latest_ready)
{
DFTU_BASE::write_latest_occmat(*this->dftu_,
ucell,
global_out_dir,
this->inp_->nspin,
npol,
istep,
iter,
this->scf_thr,
this->drho,
occmat_step,
occmat_cfg,
DFTU_BASE::SOC_LAYOUT_PAULI);
}
Expand All @@ -408,14 +405,9 @@ void ESolver_KS_PW<T, Device>::iter_finish(UnitCell& ucell, const int istep, int
DFTU_BASE::append_ion_step_snapshot(*this->dftu_,
ucell,
global_out_dir,
this->inp_->nspin,
npol,
istep,
iter,
occmat_step,
conv_esolver,
occmat_ready,
this->scf_thr,
this->drho,
occmat_cfg,
DFTU_BASE::SOC_LAYOUT_PAULI);

Expand Down
2 changes: 2 additions & 0 deletions source/source_lcao/module_dftu/unittests/CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -144,6 +144,7 @@ if(ENABLE_MPI)
../../../source_pw/module_pwdft/dftu_base.cpp
../../../source_pw/module_pwdft/dftu_base_io.cpp
../../../source_pw/module_pwdft/dftu_base_io_read.cpp
../../../source_pw/module_pwdft/dftu_base_io_write.cpp
../../../source_pw/module_pwdft/yukawa_screening.cpp
../../../source_estate/occ_matrix.cpp
../../../source_estate/occ_mixer.cpp
Expand Down Expand Up @@ -213,6 +214,7 @@ if(ENABLE_MPI)
../../../source_pw/module_pwdft/dftu_base.cpp
../../../source_pw/module_pwdft/dftu_base_io.cpp
../../../source_pw/module_pwdft/dftu_base_io_read.cpp
../../../source_pw/module_pwdft/dftu_base_io_write.cpp
../../../source_pw/module_pwdft/yukawa_screening.cpp
../../../source_estate/occ_matrix.cpp
../../../source_estate/occ_mixer.cpp
Expand Down
6 changes: 1 addition & 5 deletions source/source_lcao/setup_dftu_lcao.cpp
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Expand Up @@ -49,7 +49,6 @@ void finish_dftu_lcao(const bool conv_esolver,
void* hamilt_lcao,
const std::string& global_out_dir,
int nspin,
int npol,
const bool gamma_only_local,
int istep,
int iter,
Expand Down Expand Up @@ -82,8 +81,7 @@ void finish_dftu_lcao(const bool conv_esolver,
DFTU_LCAO::cal_energy_correction(*dftu_ptr, ucell, PARAM.inp.nspin);
}
}
DFTU_BASE::output(*dftu_ptr, ucell, global_out_dir, nspin, npol,
istep, iter, occmat_cfg, DFTU_BASE::SOC_LAYOUT_SPIN_BASIS_REAL);
DFTU_BASE::prepare_ion_step_output(global_out_dir, istep, iter, occmat_cfg);

/// use the converged occupation matrix for next MD/Relax SCF calculation
if (conv_esolver)
Expand All @@ -103,7 +101,6 @@ template void finish_dftu_lcao<double>(const bool conv_esolver,
void* hamilt_lcao,
const std::string& global_out_dir,
int nspin,
int npol,
const bool gamma_only_local,
int istep,
int iter,
Expand All @@ -119,7 +116,6 @@ template void finish_dftu_lcao<std::complex<double>>(const bool conv_esolver,
void* hamilt_lcao,
const std::string& global_out_dir,
int nspin,
int npol,
const bool gamma_only_local,
int istep,
int iter,
Expand Down
2 changes: 0 additions & 2 deletions source/source_lcao/setup_dftu_lcao.h
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Expand Up @@ -56,7 +56,6 @@ void init_dftu_lcao(int dft_plus_u,
* @param hamilt_lcao Hamiltonian LCAO object
* @param global_out_dir Output directory for occ_mat.txt and occ_matg{#}.txt
* @param nspin Number of spin channels (1, 2, or 4)
* @param npol Number of polarizations
* @param gamma_only_local Whether only the Gamma point is used for LCAO
* @param istep Ionic-step index, starting from 0
* @param iter Electronic-iteration index, starting from 1
Expand All @@ -74,7 +73,6 @@ void finish_dftu_lcao(const bool conv_esolver,
void* hamilt_lcao,
const std::string& global_out_dir,
int nspin,
int npol,
const bool gamma_only_local,
int istep,
int iter,
Expand Down
1 change: 1 addition & 0 deletions source/source_pw/module_pwdft/CMakeLists.txt
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Expand Up @@ -36,6 +36,7 @@ list(
dftu_base.cpp
dftu_base_io.cpp
dftu_base_io_read.cpp
dftu_base_io_write.cpp
dftu_pw.cpp
dftu_pw_tools.cpp
yukawa_screening.cpp
Expand Down
4 changes: 2 additions & 2 deletions source/source_pw/module_pwdft/dftu_base.cpp
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Expand Up @@ -184,7 +184,7 @@ void Plus_U_Base::init_base(UnitCell& cell,
DFTU_BASE::read_occup_m(cell, this->occmat_, this->l_channel,
readin_fn, nspin, npol, soc_layout);
#ifdef __MPI
DFTU_BASE::local_occup_bcast(cell, this->occmat_, this->l_channel, nspin, npol);
DFTU_BASE::local_occup_bcast(cell, this->occmat_, this->l_channel);
#endif

this->set_occmat_ready();
Expand Down Expand Up @@ -216,7 +216,7 @@ void Plus_U_Base::init_base(UnitCell& cell,
DFTU_BASE::read_occup_m(cell, this->occmat_, this->l_channel,
readin_fn, nspin, npol, soc_layout);
#ifdef __MPI
DFTU_BASE::local_occup_bcast(cell, this->occmat_, this->l_channel, nspin, npol);
DFTU_BASE::local_occup_bcast(cell, this->occmat_, this->l_channel);
#endif
this->set_occmat_ready();
}
Expand Down
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