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Refactor: remove GlobalC::ORB #5085

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Merged
merged 3 commits into from
Sep 13, 2024
Merged

Refactor: remove GlobalC::ORB #5085

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8781602
remove GlobalC::ORB in module_ri
jinzx10 Sep 11, 2024
9c4a7b6
[pre-commit.ci lite] apply automatic fixes
pre-commit-ci-lite[bot] Sep 11, 2024
a86763d
remove GlobalC::ORB
jinzx10 Sep 12, 2024
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9 changes: 0 additions & 9 deletions source/module_basis/module_ao/ORB_read.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -15,10 +15,6 @@
//==============================
/// PLEASE avoid using 'ORB' as global variable
// mohan note 2021-03-23
namespace GlobalC
{
LCAO_Orbitals ORB;
}

LCAO_Orbitals::LCAO_Orbitals()
{
Expand All @@ -41,11 +37,6 @@ LCAO_Orbitals::~LCAO_Orbitals()
delete[] Alpha;
}

const LCAO_Orbitals& LCAO_Orbitals::get_const_instance()
{
return GlobalC::ORB;
}

std::vector<double> LCAO_Orbitals::cutoffs() const {
std::vector<double> cutoffs(ntype);
for (int it = 0; it < ntype; ++it) {
Expand Down
10 changes: 0 additions & 10 deletions source/module_basis/module_ao/ORB_read.h
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Expand Up @@ -22,9 +22,6 @@ class LCAO_Orbitals
LCAO_Orbitals();
~LCAO_Orbitals();

// static function to get global instance
static const LCAO_Orbitals& get_const_instance();

void init(
std::ofstream& ofs_in,
const int& ntype,
Expand Down Expand Up @@ -134,11 +131,4 @@ class LCAO_Orbitals
friend class TwoCenterBundle; // for the sake of TwoCenterBundle::to_LCAO_Orbitals
};

/// PLEASE avoid using 'ORB' as global variable
///
///mohan note 2021 - 03 - 23
namespace GlobalC
{
extern LCAO_Orbitals ORB;
}
#endif
14 changes: 9 additions & 5 deletions source/module_esolver/esolver_ks_lcao.cpp
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Expand Up @@ -63,7 +63,7 @@ namespace ModuleESolver
//! mohan add 2024-05-11
//------------------------------------------------------------------------------
template <typename TK, typename TR>
ESolver_KS_LCAO<TK, TR>::ESolver_KS_LCAO(): orb_(GlobalC::ORB)
ESolver_KS_LCAO<TK, TR>::ESolver_KS_LCAO()
{
this->classname = "ESolver_KS_LCAO";
this->basisname = "LCAO";
Expand Down Expand Up @@ -204,8 +204,8 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(const Input_para& inp, UnitCell
{
XC_Functional::set_xc_first_loop(ucell);
// initialize 2-center radial tables for EXX-LRI
if (GlobalC::exx_info.info_ri.real_number) { this->exx_lri_double->init(MPI_COMM_WORLD, this->kv); }
else { this->exx_lri_complex->init(MPI_COMM_WORLD, this->kv); }
if (GlobalC::exx_info.info_ri.real_number) { this->exx_lri_double->init(MPI_COMM_WORLD, this->kv, orb_); }
else { this->exx_lri_complex->init(MPI_COMM_WORLD, this->kv, orb_); }
}
}
#endif
Expand Down Expand Up @@ -463,6 +463,7 @@ void ESolver_KS_LCAO<TK, TR>::after_all_runners()
this->GG,
this->GK,
this->kv,
orb_.cutoffs(),
this->pelec->wg,
GlobalC::GridD
#ifdef __EXX
Expand Down Expand Up @@ -490,6 +491,7 @@ void ESolver_KS_LCAO<TK, TR>::after_all_runners()
this->kv,
this->pelec->wg,
GlobalC::GridD,
orb_.cutoffs(),
this->two_center_bundle_
#ifdef __EXX
, this->exx_lri_double ? &this->exx_lri_double->Hexxs : nullptr
Expand Down Expand Up @@ -1175,8 +1177,9 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(const int istep)
RPA_LRI<TK, double> rpa_lri_double(GlobalC::exx_info.info_ri);
rpa_lri_double.cal_postSCF_exx(*dynamic_cast<const elecstate::ElecStateLCAO<TK>*>(this->pelec)->get_DM(),
MPI_COMM_WORLD,
this->kv);
rpa_lri_double.init(MPI_COMM_WORLD, this->kv);
this->kv,
orb_);
rpa_lri_double.init(MPI_COMM_WORLD, this->kv, orb_.cutoffs());
rpa_lri_double.out_for_RPA(this->pv, *(this->psi), this->pelec);
}
#endif
Expand Down Expand Up @@ -1265,6 +1268,7 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(const int istep)
this->kv.kvec_d,
&hR,
&GlobalC::ucell,
orb_.cutoffs(),
&GlobalC::GridD,
two_center_bundle_.kinetic_orb.get());

Expand Down
2 changes: 1 addition & 1 deletion source/module_esolver/esolver_ks_lcao.h
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Expand Up @@ -79,7 +79,7 @@ class ESolver_KS_LCAO : public ESolver_KS<TK> {
TwoCenterBundle two_center_bundle_;

// temporary introduced during removing GlobalC::ORB
LCAO_Orbitals& orb_;
LCAO_Orbitals orb_;

// Temporarily store the stress to unify the interface with PW,
// because it's hard to seperate force and stress calculation in LCAO.
Expand Down
1 change: 1 addition & 0 deletions source/module_esolver/esolver_ks_lcao_tddft.cpp
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Expand Up @@ -425,6 +425,7 @@ void ESolver_KS_LCAO_TDDFT::after_scf(const int istep)
kv,
two_center_bundle_.overlap_orb.get(),
tmp_DM->get_paraV_pointer(),
orb_,
this->RA);
}
ESolver_KS_LCAO<std::complex<double>, double>::after_scf(istep);
Expand Down
4 changes: 2 additions & 2 deletions source/module_esolver/lcao_before_scf.cpp
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Expand Up @@ -210,11 +210,11 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(const int istep)
#ifdef __EXX // set xc type before the first cal of xc in pelec->init_scf
if (GlobalC::exx_info.info_ri.real_number)
{
this->exd->exx_beforescf(this->kv, *this->p_chgmix, GlobalC::ucell, this->pv);
this->exd->exx_beforescf(this->kv, *this->p_chgmix, GlobalC::ucell, this->pv, orb_);
}
else
{
this->exc->exx_beforescf(this->kv, *this->p_chgmix, GlobalC::ucell, this->pv);
this->exc->exx_beforescf(this->kv, *this->p_chgmix, GlobalC::ucell, this->pv, orb_);
}
#endif // __EXX

Expand Down
7 changes: 5 additions & 2 deletions source/module_esolver/lcao_gets.cpp
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Expand Up @@ -63,7 +63,8 @@ void ESolver_KS_LCAO<std::complex<double>, double>::get_S(void)
this->p_hamilt = new hamilt::HamiltLCAO<std::complex<double>, double>(
&this->pv,
this->kv,
*(two_center_bundle_.overlap_orb));
*(two_center_bundle_.overlap_orb),
orb_.cutoffs());
dynamic_cast<hamilt::OperatorLCAO<std::complex<double>, double>*>(
this->p_hamilt->ops)
->contributeHR();
Expand Down Expand Up @@ -103,7 +104,9 @@ void ESolver_KS_LCAO<std::complex<double>, std::complex<double>>::get_S(void)
std::complex<double>>(
&this->pv,
this->kv,
*(two_center_bundle_.overlap_orb));
*(two_center_bundle_.overlap_orb),
orb_.cutoffs()
);
dynamic_cast<
hamilt::OperatorLCAO<std::complex<double>, std::complex<double>>*>(
this->p_hamilt->ops)
Expand Down
1 change: 1 addition & 0 deletions source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp
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Expand Up @@ -257,6 +257,7 @@ void Force_Stress_LCAO<T>::getForceStress(const bool isforce,
GlobalC::ucell,
&GlobalC::GridD,
two_center_bundle.overlap_orb_onsite.get(),
orb.cutoffs(),
&GlobalC::dftu);

tmp_dftu.cal_force_stress(isforce, isstress, force_dftu, stress_dftu);
Expand Down
16 changes: 15 additions & 1 deletion source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp
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Expand Up @@ -6,6 +6,7 @@
#include "module_base/timer.h"
#include "module_hamilt_lcao/module_dftu/dftu.h"
#include "module_hamilt_pw/hamilt_pwdft/global.h"
#include <vector>

#ifdef __DEEPKS
#include "module_hamilt_lcao/module_deepks/LCAO_deepks.h"
Expand Down Expand Up @@ -41,7 +42,7 @@ namespace hamilt
{

template <typename TK, typename TR>
HamiltLCAO<TK, TR>::HamiltLCAO(const Parallel_Orbitals* paraV, const K_Vectors& kv_in, const TwoCenterIntegrator& intor_overlap_orb)
HamiltLCAO<TK, TR>::HamiltLCAO(const Parallel_Orbitals* paraV, const K_Vectors& kv_in, const TwoCenterIntegrator& intor_overlap_orb, const std::vector<double>& orb_cutoff)
{
this->classname = "HamiltLCAO";

Expand All @@ -57,6 +58,7 @@ HamiltLCAO<TK, TR>::HamiltLCAO(const Parallel_Orbitals* paraV, const K_Vectors&
this->hR,
this->sR,
&GlobalC::ucell,
orb_cutoff,
&GlobalC::GridD,
&intor_overlap_orb);
}
Expand Down Expand Up @@ -130,6 +132,7 @@ HamiltLCAO<TK, TR>::HamiltLCAO(Gint_Gamma* GG_in,
this->hR,
this->sR,
&GlobalC::ucell,
orb.cutoffs(),
&GlobalC::GridD,
two_center_bundle.overlap_orb.get());

Expand All @@ -140,6 +143,7 @@ HamiltLCAO<TK, TR>::HamiltLCAO(Gint_Gamma* GG_in,
this->kv->kvec_d,
this->hR,
&GlobalC::ucell,
orb.cutoffs(),
&GlobalC::GridD,
two_center_bundle.kinetic_orb.get());
this->getOperator()->add(ekinetic);
Expand All @@ -153,6 +157,7 @@ HamiltLCAO<TK, TR>::HamiltLCAO(Gint_Gamma* GG_in,
this->kv->kvec_d,
this->hR,
&GlobalC::ucell,
orb.cutoffs(),
&GlobalC::GridD,
two_center_bundle.overlap_orb_beta.get());
this->getOperator()->add(nonlocal);
Expand All @@ -174,6 +179,7 @@ HamiltLCAO<TK, TR>::HamiltLCAO(Gint_Gamma* GG_in,
pot_in,
this->hR, // no explicit call yet
&GlobalC::ucell,
orb.cutoffs(),
&GlobalC::GridD
);
this->getOperator()->add(veff);
Expand Down Expand Up @@ -215,6 +221,7 @@ HamiltLCAO<TK, TR>::HamiltLCAO(Gint_Gamma* GG_in,
GlobalC::ucell,
&GlobalC::GridD,
two_center_bundle.overlap_orb_onsite.get(),
orb.cutoffs(),
&GlobalC::dftu);
}
this->getOperator()->add(dftu);
Expand All @@ -240,6 +247,7 @@ HamiltLCAO<TK, TR>::HamiltLCAO(Gint_Gamma* GG_in,
pot_in,
this->hR,
&GlobalC::ucell,
orb.cutoffs(),
&GlobalC::GridD);
// reset spin index and real space Hamiltonian matrix
int start_spin = -1;
Expand All @@ -256,6 +264,7 @@ HamiltLCAO<TK, TR>::HamiltLCAO(Gint_Gamma* GG_in,
this->hR,
this->sR,
&GlobalC::ucell,
orb.cutoffs(),
&GlobalC::GridD,
two_center_bundle.overlap_orb.get());
if (this->getOperator() == nullptr)
Expand All @@ -275,6 +284,7 @@ HamiltLCAO<TK, TR>::HamiltLCAO(Gint_Gamma* GG_in,
this->kv->kvec_d,
this->hR,
&GlobalC::ucell,
orb.cutoffs(),
&GlobalC::GridD,
two_center_bundle.kinetic_orb.get());
this->getOperator()->add(ekinetic);
Expand All @@ -288,6 +298,7 @@ HamiltLCAO<TK, TR>::HamiltLCAO(Gint_Gamma* GG_in,
this->kv->kvec_d,
this->hR,
&GlobalC::ucell,
orb.cutoffs(),
&GlobalC::GridD,
two_center_bundle.overlap_orb_beta.get());
// TDDFT velocity gague will calculate full non-local potential including the original one and the
Expand Down Expand Up @@ -326,6 +337,7 @@ HamiltLCAO<TK, TR>::HamiltLCAO(Gint_Gamma* GG_in,
this->hR,
kv,
&GlobalC::ucell,
orb.cutoffs(),
&GlobalC::GridD,
two_center_bundle.overlap_orb.get());
this->getOperator()->add(td_ekinetic);
Expand All @@ -334,6 +346,7 @@ HamiltLCAO<TK, TR>::HamiltLCAO(Gint_Gamma* GG_in,
this->kv->kvec_d,
this->hR,
&GlobalC::ucell,
orb,
&GlobalC::GridD);
this->getOperator()->add(td_nonlocal);
}
Expand All @@ -355,6 +368,7 @@ HamiltLCAO<TK, TR>::HamiltLCAO(Gint_Gamma* GG_in,
GlobalC::ucell,
&GlobalC::GridD,
two_center_bundle.overlap_orb_onsite.get(),
orb.cutoffs(),
&GlobalC::dftu);
}
this->getOperator()->add(dftu);
Expand Down
3 changes: 2 additions & 1 deletion source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h
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Expand Up @@ -9,6 +9,7 @@
#include "module_hamilt_lcao/module_gint/gint_k.h"
#include "module_hamilt_lcao/module_hcontainer/hcontainer.h"
#include "module_hamilt_lcao/hamilt_lcaodft/hs_matrix_k.hpp"
#include <vector>
#ifdef __EXX
#include "module_ri/Exx_LRI.h"
#endif
Expand Down Expand Up @@ -43,7 +44,7 @@ class HamiltLCAO : public Hamilt<TK>
/**
* @brief Constructor of vacuum Operators, only HR and SR will be initialed as empty HContainer
*/
HamiltLCAO(const Parallel_Orbitals* paraV, const K_Vectors& kv_in, const TwoCenterIntegrator& intor_overlap_orb);
HamiltLCAO(const Parallel_Orbitals* paraV, const K_Vectors& kv_in, const TwoCenterIntegrator& intor_overlap_orb, const std::vector<double>& orb_cutoff);

~HamiltLCAO()
{
Expand Down
11 changes: 4 additions & 7 deletions source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.cpp
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Expand Up @@ -89,12 +89,11 @@ void hamilt::DeePKS<hamilt::OperatorLCAO<TK, TR>>::initialize_HR(Grid_Driver* Gr
const ModuleBase::Vector3<double>& tau1 = adjs.adjacent_tau[ad1];
const ModuleBase::Vector3<int>& R_index1 = adjs.box[ad1];
// choose the real adjacent atoms
const LCAO_Orbitals& orb = LCAO_Orbitals::get_const_instance();
// Note: the distance of atoms should less than the cutoff radius,
// When equal, the theoretical value of matrix element is zero,
// but the calculated value is not zero due to the numerical error, which would lead to result changes.
if (this->ucell->cal_dtau(iat0, iat1, R_index1).norm() * this->ucell->lat0
< orb.Phi[T1].getRcut() + orb.Alpha[0].getRcut())
< ptr_orb_->Phi[T1].getRcut() + ptr_orb_->Alpha[0].getRcut())
{
is_adj[ad1] = true;
}
Expand Down Expand Up @@ -310,8 +309,6 @@ void hamilt::DeePKS<hamilt::OperatorLCAO<TK, TR>>::calculate_HR()
const Parallel_Orbitals* paraV = this->H_V_delta->get_paraV();
const int npol = this->ucell->get_npol();

const LCAO_Orbitals& orb = LCAO_Orbitals::get_const_instance();

// 1. calculate <psi|alpha> for each pair of atoms
for (int iat0 = 0; iat0 < this->ucell->nat; iat0++)
{
Expand All @@ -327,9 +324,9 @@ void hamilt::DeePKS<hamilt::OperatorLCAO<TK, TR>>::calculate_HR()
if (!GlobalV::deepks_equiv)
{
int ib = 0;
for (int L0 = 0; L0 <= orb.Alpha[0].getLmax(); ++L0)
for (int L0 = 0; L0 <= ptr_orb_->Alpha[0].getLmax(); ++L0)
{
for (int N0 = 0; N0 < orb.Alpha[0].getNchi(L0); ++N0)
for (int N0 = 0; N0 < ptr_orb_->Alpha[0].getNchi(L0); ++N0)
{
const int inl = GlobalC::ld.get_inl(T0, I0, L0, N0);
const double* pgedm = GlobalC::ld.get_gedms(inl);
Expand All @@ -354,7 +351,7 @@ void hamilt::DeePKS<hamilt::OperatorLCAO<TK, TR>>::calculate_HR()
int nproj = 0;
for (int il = 0; il < GlobalC::ld.get_lmaxd() + 1; il++)
{
nproj += (2 * il + 1) * orb.Alpha[0].getNchi(il);
nproj += (2 * il + 1) * ptr_orb_->Alpha[0].getNchi(il);
}
for (int iproj = 0; iproj < nproj; iproj++)
{
Expand Down
1 change: 0 additions & 1 deletion source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dftu_force_stress.hpp
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Expand Up @@ -64,7 +64,6 @@ void DFTU<OperatorLCAO<TK, TR>>::cal_force_stress(const bool cal_force,
const ModuleBase::Vector3<double>& tau1 = adjs.adjacent_tau[ad];
const Atom* atom1 = &ucell->atoms[T1];

const LCAO_Orbitals& orb = LCAO_Orbitals::get_const_instance();
auto all_indexes = paraV->get_indexes_row(iat1);
auto col_indexes = paraV->get_indexes_col(iat1);
// insert col_indexes into all_indexes to get universal set with no repeat elements
Expand Down
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