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Refactor: Move the print of H(k)&S(k) and wavefunctions to after_scf. #5682

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merged 6 commits into from
Dec 4, 2024
Merged

Refactor: Move the print of H(k)&S(k) and wavefunctions to after_scf. #5682

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09fa28b
Refactor: move writing H(k)&S(k) from update_pot to after_scf.
ErjieWu Dec 3, 2024
4536ed1
Merge branch 'deepmodeling:develop' into hamilt
ErjieWu Dec 3, 2024
d67800c
Fix the print condition of out_mat_hs for tddft
ErjieWu Dec 4, 2024
adaf075
Add override to avoid compile warning.
ErjieWu Dec 4, 2024
e003633
Merge branch 'deepmodeling:develop' into hamilt
ErjieWu Dec 4, 2024
9d3b841
Merge branch 'hamilt' of https://github.com/ErjieWu/abacus-develop in…
ErjieWu Dec 4, 2024
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5 changes: 5 additions & 0 deletions source/module_esolver/esolver_gets.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -143,4 +143,9 @@ void ESolver_GetS::runner(UnitCell& ucell, const int istep)
ModuleBase::timer::tick("ESolver_GetS", "runner");
}

void ESolver_GetS::after_all_runners(UnitCell& ucell) {};
double ESolver_GetS::cal_energy() {};
void ESolver_GetS::cal_force(UnitCell& ucell, ModuleBase::matrix& force) {};
void ESolver_GetS::cal_stress(UnitCell& ucell, ModuleBase::matrix& stress) {};

} // namespace ModuleESolver
8 changes: 4 additions & 4 deletions source/module_esolver/esolver_gets.h
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Expand Up @@ -18,18 +18,18 @@ class ESolver_GetS : public ESolver_KS<std::complex<double>>

void before_all_runners(UnitCell& ucell, const Input_para& inp) override;

void after_all_runners(UnitCell& ucell){};
void after_all_runners(UnitCell& ucell) override;

void runner(UnitCell& ucell, const int istep) override;

//! calculate total energy of a given system
double cal_energy() {};
double cal_energy() override;

//! calcualte forces for the atoms in the given cell
void cal_force(UnitCell& ucell, ModuleBase::matrix& force) {};
void cal_force(UnitCell& ucell, ModuleBase::matrix& force) override;

//! calcualte stress of given cell
void cal_stress(UnitCell& ucell, ModuleBase::matrix& stress) {};
void cal_stress(UnitCell& ucell, ModuleBase::matrix& stress) override;

protected:
// 2d block - cyclic distribution info
Expand Down
9 changes: 9 additions & 0 deletions source/module_esolver/esolver_ks.cpp
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Expand Up @@ -475,6 +475,15 @@ void ESolver_KS<T, Device>::runner(UnitCell& ucell, const int istep)
return;
};

template <typename T, typename Device>
void ESolver_KS<T, Device>::before_scf(UnitCell& ucell, const int istep)
{
ModuleBase::TITLE("ESolver_KS", "before_scf");

//! 1) call before_scf() of ESolver_FP
ESolver_FP::before_scf(ucell, istep);
}

template <typename T, typename Device>
void ESolver_KS<T, Device>::iter_init(UnitCell& ucell, const int istep, const int iter)
{
Expand Down
2 changes: 1 addition & 1 deletion source/module_esolver/esolver_ks.h
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Expand Up @@ -37,7 +37,7 @@ class ESolver_KS : public ESolver_FP

protected:
//! Something to do before SCF iterations.
virtual void before_scf(UnitCell& ucell, const int istep) {};
virtual void before_scf(UnitCell& ucell, const int istep) override;

//! Something to do before hamilt2density function in each iter loop.
virtual void iter_init(UnitCell& ucell, const int istep, const int iter);
Expand Down
178 changes: 87 additions & 91 deletions source/module_esolver/esolver_ks_lcao.cpp
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Expand Up @@ -757,86 +757,13 @@ void ESolver_KS_LCAO<TK, TR>::hamilt2density_single(UnitCell& ucell, int istep,
//------------------------------------------------------------------------------
//! the 12th function of ESolver_KS_LCAO: update_pot
//! mohan add 2024-05-11
//! 1) print Hamiltonian and Overlap matrix (why related to update_pot()?)
//! 2) print wavefunctions (why related to update_pot()?)
//! 3) print potential
//! 1) print potential
//------------------------------------------------------------------------------
template <typename TK, typename TR>
void ESolver_KS_LCAO<TK, TR>::update_pot(UnitCell& ucell, const int istep, const int iter)
{
ModuleBase::TITLE("ESolver_KS_LCAO", "update_pot");

// 1) print Hamiltonian and Overlap matrix
if (this->conv_esolver || iter == PARAM.inp.scf_nmax)
{
if (!PARAM.globalv.gamma_only_local && (PARAM.inp.out_mat_hs[0] || PARAM.inp.deepks_v_delta))
{
this->GK.renew(true);
}
for (int ik = 0; ik < this->kv.get_nks(); ++ik)
{
if (PARAM.inp.out_mat_hs[0] || PARAM.inp.deepks_v_delta)
{
this->p_hamilt->updateHk(ik);
}
bool bit = false; // LiuXh, 2017-03-21
// if set bit = true, there would be error in soc-multi-core
// calculation, noted by zhengdy-soc
if (this->psi != nullptr && (istep % PARAM.inp.out_interval == 0))
{
hamilt::MatrixBlock<TK> h_mat;
hamilt::MatrixBlock<TK> s_mat;

this->p_hamilt->matrix(h_mat, s_mat);

if (PARAM.inp.out_mat_hs[0])
{
ModuleIO::save_mat(istep,
h_mat.p,
PARAM.globalv.nlocal,
bit,
PARAM.inp.out_mat_hs[1],
1,
PARAM.inp.out_app_flag,
"H",
"data-" + std::to_string(ik),
this->pv,
GlobalV::DRANK);
ModuleIO::save_mat(istep,
s_mat.p,
PARAM.globalv.nlocal,
bit,
PARAM.inp.out_mat_hs[1],
1,
PARAM.inp.out_app_flag,
"S",
"data-" + std::to_string(ik),
this->pv,
GlobalV::DRANK);
}
#ifdef __DEEPKS
if (PARAM.inp.deepks_out_labels && PARAM.inp.deepks_v_delta)
{
DeePKS_domain::save_h_mat(h_mat.p, this->pv.nloc);
}
#endif
}
}
}

// 2) print wavefunctions
if (elecstate::ElecStateLCAO<TK>::out_wfc_lcao && (this->conv_esolver || iter == PARAM.inp.scf_nmax)
&& (istep % PARAM.inp.out_interval == 0))
{
ModuleIO::write_wfc_nao(elecstate::ElecStateLCAO<TK>::out_wfc_lcao,
this->psi[0],
this->pelec->ekb,
this->pelec->wg,
this->pelec->klist->kvec_c,
this->pv,
istep);
}

if (!this->conv_esolver)
{
elecstate::cal_ux(ucell);
Expand Down Expand Up @@ -962,7 +889,9 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(UnitCell& ucell, const int istep, int&
//! 1) call after_scf() of ESolver_KS
//! 2) write density matrix for sparse matrix
//! 4) write density matrix
//! 6) write Exx matrix
//! 5) write Exx matrix
//! 6) write Hamiltonian and Overlap matrix
//! 7) write wavefunctions
//! 11) write deepks information
//! 12) write rpa information
//! 13) write HR in npz format
Expand All @@ -982,10 +911,10 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep)
this->pelec->cal_tau(*(this->psi));
}

//! 5) call after_scf() of ESolver_KS
//! 2) call after_scf() of ESolver_KS
ESolver_KS<TK>::after_scf(ucell, istep);

//! 6) write density matrix for sparse matrix
//! 3) write density matrix for sparse matrix
ModuleIO::write_dmr(dynamic_cast<const elecstate::ElecStateLCAO<TK>*>(this->pelec)->get_DM()->get_DMR_vector(),
this->pv,
PARAM.inp.out_dm1,
Expand All @@ -995,7 +924,7 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep)
&ucell.nat,
istep);

//! 7) write density matrix
//! 4) write density matrix
if (PARAM.inp.out_dm)
{
std::vector<double> efermis(PARAM.inp.nspin == 2 ? 2 : 1);
Expand All @@ -1012,7 +941,7 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep)
}

#ifdef __EXX
//! 8) write Hexx matrix for NSCF (see `out_chg` in docs/advanced/input_files/input-main.md)
//! 5) write Hexx matrix for NSCF (see `out_chg` in docs/advanced/input_files/input-main.md)
if (PARAM.inp.calculation != "nscf")
{
if (GlobalC::exx_info.info_global.cal_exx && PARAM.inp.out_chg[0]
Expand All @@ -1031,7 +960,74 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep)
}
#endif

//! 9) Write DeePKS information
// 6) write Hamiltonian and Overlap matrix
if (!PARAM.globalv.gamma_only_local && (PARAM.inp.out_mat_hs[0] || PARAM.inp.deepks_v_delta))
{
this->GK.renew(true);
}
for (int ik = 0; ik < this->kv.get_nks(); ++ik)
{
if (PARAM.inp.out_mat_hs[0] || PARAM.inp.deepks_v_delta)
{
this->p_hamilt->updateHk(ik);
}
bool bit = false; // LiuXh, 2017-03-21
// if set bit = true, there would be error in soc-multi-core
// calculation, noted by zhengdy-soc
if (this->psi != nullptr && (istep % PARAM.inp.out_interval == 0))
{
hamilt::MatrixBlock<TK> h_mat;
hamilt::MatrixBlock<TK> s_mat;

this->p_hamilt->matrix(h_mat, s_mat);

if (PARAM.inp.out_mat_hs[0])
{
ModuleIO::save_mat(istep,
h_mat.p,
PARAM.globalv.nlocal,
bit,
PARAM.inp.out_mat_hs[1],
1,
PARAM.inp.out_app_flag,
"H",
"data-" + std::to_string(ik),
this->pv,
GlobalV::DRANK);
ModuleIO::save_mat(istep,
s_mat.p,
PARAM.globalv.nlocal,
bit,
PARAM.inp.out_mat_hs[1],
1,
PARAM.inp.out_app_flag,
"S",
"data-" + std::to_string(ik),
this->pv,
GlobalV::DRANK);
}
#ifdef __DEEPKS
if (PARAM.inp.deepks_out_labels && PARAM.inp.deepks_v_delta)
{
DeePKS_domain::save_h_mat(h_mat.p, this->pv.nloc);
}
#endif
}
}

// 7) write wavefunctions
if (elecstate::ElecStateLCAO<TK>::out_wfc_lcao && (istep % PARAM.inp.out_interval == 0))
{
ModuleIO::write_wfc_nao(elecstate::ElecStateLCAO<TK>::out_wfc_lcao,
this->psi[0],
this->pelec->ekb,
this->pelec->wg,
this->pelec->klist->kvec_c,
this->pv,
istep);
}

//! 8) Write DeePKS information
#ifdef __DEEPKS
std::shared_ptr<LCAO_Deepks> ld_shared_ptr(&GlobalC::ld, [](LCAO_Deepks*) {});
LCAO_Deepks_Interface LDI = LCAO_Deepks_Interface(ld_shared_ptr);
Expand All @@ -1053,7 +1049,7 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep)
ModuleBase::timer::tick("ESolver_KS_LCAO", "out_deepks_labels");
#endif

//! 10) Perform RDMFT calculations
//! 9) Perform RDMFT calculations
/******** test RDMFT *********/
if ( PARAM.inp.rdmft == true ) // rdmft, added by jghan, 2024-10-17
{
Expand All @@ -1079,7 +1075,7 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep)


#ifdef __EXX
// 11) Write RPA information.
// 10) Write RPA information.
if (PARAM.inp.rpa)
{
// ModuleRPA::DFT_RPA_interface
Expand All @@ -1094,7 +1090,7 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep)
}
#endif

// 12) write HR in npz format.
// 11) write HR in npz format.
if (PARAM.inp.out_hr_npz)
{
this->p_hamilt->updateHk(0); // first k point, up spin
Expand All @@ -1113,7 +1109,7 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep)
}
}

// 13) write density matrix in the 'npz' format.
// 12) write density matrix in the 'npz' format.
if (PARAM.inp.out_dm_npz)
{
const elecstate::DensityMatrix<TK, double>* dm
Expand All @@ -1128,7 +1124,7 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep)
}
}

//! 14) Print out information every 'out_interval' steps.
//! 13) Print out information every 'out_interval' steps.
if (PARAM.inp.calculation != "md" || istep % PARAM.inp.out_interval == 0)
{
//! Print out sparse matrix
Expand All @@ -1154,7 +1150,7 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep)
}
}

//! 15) Print out atomic magnetization only when 'spin_constraint' is on.
//! 14) Print out atomic magnetization only when 'spin_constraint' is on.
if (PARAM.inp.sc_mag_switch)
{
spinconstrain::SpinConstrain<TK>& sc = spinconstrain::SpinConstrain<TK>::getScInstance();
Expand All @@ -1163,14 +1159,14 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep)
sc.print_Mag_Force(GlobalV::ofs_running);
}

//! 16) Clean up RA.
//! 15) Clean up RA.
//! this should be last function and put it in the end, mohan request 2024-11-28
if (!PARAM.inp.cal_force && !PARAM.inp.cal_stress)
{
RA.delete_grid();
}

//! 17) Print out quasi-orbitals.
//! 16) Print out quasi-orbitals.
if (PARAM.inp.qo_switch)
{
toQO tqo(PARAM.inp.qo_basis, PARAM.inp.qo_strategy, PARAM.inp.qo_thr, PARAM.inp.qo_screening_coeff);
Expand All @@ -1185,7 +1181,7 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep)
tqo.calculate();
}

//! 18) Print out kinetic matrix.
//! 17) Print out kinetic matrix.
if (PARAM.inp.out_mat_tk[0])
{
hamilt::HS_Matrix_K<TK> hsk(&pv, true);
Expand Down Expand Up @@ -1220,7 +1216,7 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep)
delete ekinetic;
}

//! 19) Wannier 90 function, added by jingan in 2018.11.7
//! 18) Wannier 90 function, added by jingan in 2018.11.7
if (PARAM.inp.calculation == "nscf" && PARAM.inp.towannier90)
{
std::cout << FmtCore::format("\n * * * * * *\n << Start %s.\n", "Wave function to Wannier90");
Expand Down Expand Up @@ -1259,7 +1255,7 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep)
std::cout << FmtCore::format(" >> Finish %s.\n * * * * * *\n", "Wave function to Wannier90");
}

//! 20) berry phase calculations, added by jingan
//! 19) berry phase calculations, added by jingan
if (PARAM.inp.calculation == "nscf" &&
berryphase::berry_phase_flag &&
ModuleSymmetry::Symmetry::symm_flag != 1)
Expand Down
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