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Refactor: Remove the global dependence of all remained functions in DeePKS. #5835

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merged 18 commits into from
Jan 9, 2025
Merged

Refactor: Remove the global dependence of all remained functions in DeePKS. #5835

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a0d1094
Remove global dependence of cal_gevdm and rearrange the calling order…
ErjieWu Jan 7, 2025
224e76b
Move some checks from FORCE_STRESS to LCAO_Deepks_interface.
ErjieWu Jan 7, 2025
4a5a921
Remove the global dependence of cal_e_delta_band.
ErjieWu Jan 7, 2025
4528117
Move cal_gedm to deepks_basic.cpp
ErjieWu Jan 7, 2025
7a97a95
Remove the global dependence of functions related to pdm in DeePKS.
ErjieWu Jan 8, 2025
d6ddec8
Revert "Remove the global dependence of functions related to pdm in D…
ErjieWu Jan 8, 2025
a5e3109
Remove global dependence of pdm related functions in DeePKS.
ErjieWu Jan 8, 2025
2576f32
Fix the compile bug of DeePKS UT test.
ErjieWu Jan 8, 2025
56194a9
Remove the global dependence of functions related to phialpha in DeePKS.
ErjieWu Jan 8, 2025
a542095
Merge branch 'deepmodeling:develop' into refactor
ErjieWu Jan 8, 2025
23f6e19
Simplify some function for LCAO_deepks_io.
ErjieWu Jan 8, 2025
757875a
Update FORCE_STRESS.cpp
ErjieWu Jan 8, 2025
fa188c9
[pre-commit.ci lite] apply automatic fixes
pre-commit-ci-lite[bot] Jan 8, 2025
bbe4023
Merge branch 'develop' into refactor
ErjieWu Jan 9, 2025
fbc288d
Update esolver_ks_lcao.cpp
ErjieWu Jan 9, 2025
123eb51
Update LCAO_deepks_interface.cpp
ErjieWu Jan 9, 2025
7f564cc
Merge branch 'develop' into refactor
ErjieWu Jan 9, 2025
95ea2f5
Merge branch 'develop' into refactor
ErjieWu Jan 9, 2025
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11 changes: 5 additions & 6 deletions source/Makefile.Objects
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Original file line number Diff line number Diff line change
Expand Up @@ -193,21 +193,20 @@ OBJS_CELL=atom_pseudo.o\
read_atom_species.o\

OBJS_DEEPKS=LCAO_deepks.o\
deepks_basic.o\
deepks_descriptor.o\
deepks_force.o\
deepks_fpre.o\
deepks_spre.o\
deepks_descriptor.o\
deepks_orbital.o\
deepks_orbpre.o\
deepks_vdelta.o\
deepks_vdpre.o\
deepks_hmat.o\
deepks_pdm.o\
deepks_phialpha.o\
LCAO_deepks_io.o\
LCAO_deepks_pdm.o\
LCAO_deepks_phialpha.o\
LCAO_deepks_torch.o\
LCAO_deepks_vdelta.o\
LCAO_deepks_interface.o\
cal_gedm.o\


OBJS_ELECSTAT=elecstate.o\
Expand Down
18 changes: 10 additions & 8 deletions source/module_esolver/esolver_ks_lcao.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -225,9 +225,16 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(UnitCell& ucell, const Input_pa
if (PARAM.inp.deepks_scf)
{
// load the DeePKS model from deep neural network
GlobalC::ld.load_model(PARAM.inp.deepks_model);
DeePKS_domain::load_model(PARAM.inp.deepks_model, GlobalC::ld.model_deepks);
// read pdm from file for NSCF or SCF-restart, do it only once in whole calculation
GlobalC::ld.read_projected_DM((PARAM.inp.init_chg == "file"), PARAM.inp.deepks_equiv, *orb_.Alpha);
DeePKS_domain::read_pdm((PARAM.inp.init_chg == "file"),
PARAM.inp.deepks_equiv,
GlobalC::ld.init_pdm,
GlobalC::ld.inlmax,
GlobalC::ld.lmaxd,
GlobalC::ld.inl_l,
*orb_.Alpha,
GlobalC::ld.pdm);
}
#endif

Expand Down Expand Up @@ -928,9 +935,7 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep)
// 1) calculate the kinetic energy density tau, sunliang 2024-09-18
if (PARAM.inp.out_elf[0] > 0)
{
elecstate::lcao_cal_tau<TK>(&(this->GG),
&(this->GK),
this->pelec->charge);
elecstate::lcao_cal_tau<TK>(&(this->GG), &(this->GK), this->pelec->charge);
}

//! 2) call after_scf() of ESolver_KS
Expand Down Expand Up @@ -1047,7 +1052,6 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep)
std::shared_ptr<LCAO_Deepks> ld_shared_ptr(&GlobalC::ld, [](LCAO_Deepks*) {});
LCAO_Deepks_Interface<TK, TR> LDI(ld_shared_ptr);

ModuleBase::timer::tick("ESolver_KS_LCAO", "out_deepks_labels");
LDI.out_deepks_labels(this->pelec->f_en.etot,
this->pelec->klist->get_nks(),
ucell.nat,
Expand All @@ -1061,8 +1065,6 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep)
*(this->psi),
dynamic_cast<const elecstate::ElecStateLCAO<TK>*>(this->pelec)->get_DM(),
p_ham_deepks);

ModuleBase::timer::tick("ESolver_KS_LCAO", "out_deepks_labels");
}
#endif

Expand Down
12 changes: 9 additions & 3 deletions source/module_esolver/lcao_before_scf.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -211,13 +211,19 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)
{
const Parallel_Orbitals* pv = &this->pv;
// allocate <phi(0)|alpha(R)>, phialpha is different every ion step, so it is allocated here
GlobalC::ld.allocate_phialpha(PARAM.inp.cal_force, ucell, orb_, this->gd);
DeePKS_domain::allocate_phialpha(PARAM.inp.cal_force, ucell, orb_, this->gd, pv, GlobalC::ld.phialpha);
// build and save <phi(0)|alpha(R)> at beginning
GlobalC::ld.build_phialpha(PARAM.inp.cal_force, ucell, orb_, this->gd, *(two_center_bundle_.overlap_orb_alpha));
DeePKS_domain::build_phialpha(PARAM.inp.cal_force,
ucell,
orb_,
this->gd,
pv,
*(two_center_bundle_.overlap_orb_alpha),
GlobalC::ld.phialpha);

if (PARAM.inp.deepks_out_unittest)
{
GlobalC::ld.check_phialpha(PARAM.inp.cal_force, ucell, orb_, this->gd);
DeePKS_domain::check_phialpha(PARAM.inp.cal_force, ucell, orb_, this->gd, pv, GlobalC::ld.phialpha);
}
}
#endif
Expand Down
12 changes: 9 additions & 3 deletions source/module_esolver/lcao_others.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -217,13 +217,19 @@ void ESolver_KS_LCAO<TK, TR>::others(UnitCell& ucell, const int istep)
{
const Parallel_Orbitals* pv = &this->pv;
// allocate <phi(0)|alpha(R)>, phialpha is different every ion step, so it is allocated here
GlobalC::ld.allocate_phialpha(PARAM.inp.cal_force, ucell, orb_, this->gd);
DeePKS_domain::allocate_phialpha(PARAM.inp.cal_force, ucell, orb_, this->gd, pv, GlobalC::ld.phialpha);
// build and save <phi(0)|alpha(R)> at beginning
GlobalC::ld.build_phialpha(PARAM.inp.cal_force, ucell, orb_, this->gd, *(two_center_bundle_.overlap_orb_alpha));
DeePKS_domain::build_phialpha(PARAM.inp.cal_force,
ucell,
orb_,
this->gd,
pv,
*(two_center_bundle_.overlap_orb_alpha),
GlobalC::ld.phialpha);

if (PARAM.inp.deepks_out_unittest)
{
GlobalC::ld.check_phialpha(PARAM.inp.cal_force, ucell, orb_, this->gd);
DeePKS_domain::check_phialpha(PARAM.inp.cal_force, ucell, orb_, this->gd, pv, GlobalC::ld.phialpha);
}
}
#endif
Expand Down
153 changes: 10 additions & 143 deletions source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -500,87 +500,16 @@ void Force_Stress_LCAO<T>::getForceStress(UnitCell& ucell,
if (PARAM.inp.deepks_out_labels) // not parallelized yet
{
const std::string file_ftot = PARAM.globalv.global_out_dir + "deepks_ftot.npy";
LCAO_deepks_io::save_npy_f(fcs, file_ftot, ucell.nat,
GlobalV::MY_RANK); // Ty/Bohr, F_tot
LCAO_deepks_io::save_npy_f(fcs, file_ftot, GlobalV::MY_RANK); // Ry/Bohr, F_tot

const std::string file_fbase = PARAM.globalv.global_out_dir + "deepks_fbase.npy";
if (PARAM.inp.deepks_scf)
{
const std::string file_fbase = PARAM.globalv.global_out_dir + "deepks_fbase.npy";
LCAO_deepks_io::save_npy_f(fcs - fvnl_dalpha,
file_fbase,
ucell.nat,
GlobalV::MY_RANK); // Ry/Bohr, F_base

if (!PARAM.inp.deepks_equiv) // training with force label not supported by equivariant version now
{
torch::Tensor gdmx;
if (PARAM.globalv.gamma_only_local)
{
const std::vector<std::vector<double>>& dm_gamma
= dynamic_cast<const elecstate::ElecStateLCAO<double>*>(pelec)->get_DM()->get_DMK_vector();

DeePKS_domain::cal_gdmx(GlobalC::ld.lmaxd,
GlobalC::ld.inlmax,
kv.get_nks(),
kv.kvec_d,
GlobalC::ld.phialpha,
GlobalC::ld.inl_index,
dm_gamma,
ucell,
orb,
pv,
gd,
gdmx);
}
else
{
const std::vector<std::vector<std::complex<double>>>& dm_k
= dynamic_cast<const elecstate::ElecStateLCAO<std::complex<double>>*>(pelec)
->get_DM()
->get_DMK_vector();

DeePKS_domain::cal_gdmx(GlobalC::ld.lmaxd,
GlobalC::ld.inlmax,
kv.get_nks(),
kv.kvec_d,
GlobalC::ld.phialpha,
GlobalC::ld.inl_index,
dm_k,
ucell,
orb,
pv,
gd,
gdmx);
}
std::vector<torch::Tensor> gevdm;
GlobalC::ld.cal_gevdm(ucell.nat, gevdm);
torch::Tensor gvx;
DeePKS_domain::cal_gvx(ucell.nat,
GlobalC::ld.inlmax,
GlobalC::ld.des_per_atom,
GlobalC::ld.inl_l,
gevdm,
gdmx,
gvx);

if (PARAM.inp.deepks_out_unittest)
{
DeePKS_domain::check_gdmx(gdmx);
DeePKS_domain::check_gvx(gvx);
}

LCAO_deepks_io::save_npy_gvx(ucell.nat,
GlobalC::ld.des_per_atom,
gvx,
PARAM.globalv.global_out_dir,
GlobalV::MY_RANK);
}
LCAO_deepks_io::save_npy_f(fcs - fvnl_dalpha, file_fbase, GlobalV::MY_RANK); // Ry/Bohr, F_base
}
else
{
const std::string file_fbase = PARAM.globalv.global_out_dir + "deepks_fbase.npy";
LCAO_deepks_io::save_npy_f(fcs, file_fbase, ucell.nat,
GlobalV::MY_RANK); // no scf, F_base=F_tot
LCAO_deepks_io::save_npy_f(fcs, file_fbase, GlobalV::MY_RANK); // no scf, F_base=F_tot
}
}
#endif
Expand Down Expand Up @@ -758,80 +687,18 @@ void Force_Stress_LCAO<T>::getForceStress(UnitCell& ucell,
ucell.omega,
GlobalV::MY_RANK); // change to energy unit Ry when printing, S_tot, w/ model

// wenfei add 2021/11/2
const std::string file_sbase = PARAM.globalv.global_out_dir + "deepks_sbase.npy";
if (PARAM.inp.deepks_scf)
{
const std::string file_sbase = PARAM.globalv.global_out_dir + "deepks_sbase.npy";
LCAO_deepks_io::save_npy_s(scs - svnl_dalpha,
file_sbase,
ucell.omega,
GlobalV::MY_RANK); // change to energy unit Ry when printing, S_base;

if (!PARAM.inp.deepks_equiv) // training with stress label not supported by equivariant version now
{
torch::Tensor gdmepsl;
if (PARAM.globalv.gamma_only_local)
{
const std::vector<std::vector<double>>& dm_gamma
= dynamic_cast<const elecstate::ElecStateLCAO<double>*>(pelec)->get_DM()->get_DMK_vector();

DeePKS_domain::cal_gdmepsl(GlobalC::ld.lmaxd,
GlobalC::ld.inlmax,
kv.get_nks(),
kv.kvec_d,
GlobalC::ld.phialpha,
GlobalC::ld.inl_index,
dm_gamma,
ucell,
orb,
pv,
gd,
gdmepsl);
}
else
{
const std::vector<std::vector<std::complex<double>>>& dm_k
= dynamic_cast<const elecstate::ElecStateLCAO<std::complex<double>>*>(pelec)
->get_DM()
->get_DMK_vector();

DeePKS_domain::cal_gdmepsl(GlobalC::ld.lmaxd,
GlobalC::ld.inlmax,
kv.get_nks(),
kv.kvec_d,
GlobalC::ld.phialpha,
GlobalC::ld.inl_index,
dm_k,
ucell,
orb,
pv,
gd,
gdmepsl);
}

std::vector<torch::Tensor> gevdm;
GlobalC::ld.cal_gevdm(ucell.nat, gevdm);
torch::Tensor gvepsl;
DeePKS_domain::cal_gvepsl(ucell.nat,
GlobalC::ld.inlmax,
GlobalC::ld.des_per_atom,
GlobalC::ld.inl_l,
gevdm,
gdmepsl,
gvepsl);

if (PARAM.inp.deepks_out_unittest)
{
DeePKS_domain::check_gdmepsl(gdmepsl);
DeePKS_domain::check_gvepsl(gvepsl);
}

LCAO_deepks_io::save_npy_gvepsl(ucell.nat,
GlobalC::ld.des_per_atom,
gvepsl,
PARAM.globalv.global_out_dir,
GlobalV::MY_RANK); // unitless, grad_vepsl
}
}
else
{
LCAO_deepks_io::save_npy_s(scs, file_sbase, ucell.omega,
GlobalV::MY_RANK); // sbase = stot
}
}
#endif
Expand Down
38 changes: 11 additions & 27 deletions source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp
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Expand Up @@ -252,15 +252,23 @@ void Force_LCAO<double>::ftable(const bool isforce,
if (PARAM.inp.deepks_scf)
{
// when deepks_scf is on, the init pdm should be same as the out pdm, so we should not recalculate the pdm
// GlobalC::ld.cal_projected_DM(dm, ucell, orb, gd);

DeePKS_domain::cal_descriptor(ucell.nat,
GlobalC::ld.inlmax,
GlobalC::ld.inl_l,
GlobalC::ld.pdm,
descriptor,
GlobalC::ld.des_per_atom);
GlobalC::ld.cal_gedm(ucell.nat, descriptor);
DeePKS_domain::cal_gedm(ucell.nat,
GlobalC::ld.lmaxd,
GlobalC::ld.nmaxd,
GlobalC::ld.inlmax,
GlobalC::ld.des_per_atom,
GlobalC::ld.inl_l,
descriptor,
GlobalC::ld.pdm,
GlobalC::ld.model_deepks,
GlobalC::ld.gedm,
GlobalC::ld.E_delta);

const int nks = 1;
DeePKS_domain::cal_f_delta<double>(dm_gamma,
Expand Down Expand Up @@ -302,32 +310,8 @@ void Force_LCAO<double>::ftable(const bool isforce,
}

#ifdef __DEEPKS
// It seems these test should not all be here, should be moved in the future
// Also, these test are not in multi-k case now
if (PARAM.inp.deepks_scf && PARAM.inp.deepks_out_unittest)
{
const int nks = 1; // 1 for gamma-only
LCAO_deepks_io::print_dm(nks, PARAM.globalv.nlocal, this->ParaV->nrow, dm_gamma);

GlobalC::ld.check_projected_dm();

DeePKS_domain::check_descriptor(GlobalC::ld.inlmax,
GlobalC::ld.des_per_atom,
GlobalC::ld.inl_l,
ucell,
PARAM.globalv.global_out_dir,
descriptor);

GlobalC::ld.check_gedm();

GlobalC::ld.cal_e_delta_band(dm_gamma, nks);

std::ofstream ofs("E_delta_bands.dat");
ofs << std::setprecision(10) << GlobalC::ld.e_delta_band;

std::ofstream ofs1("E_delta.dat");
ofs1 << std::setprecision(10) << GlobalC::ld.E_delta;

DeePKS_domain::check_f_delta(ucell.nat, fvnl_dalpha, svnl_dalpha);
}
#endif
Expand Down
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