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Update LCAO_matrix and related functions and delete LCAO_gen_fixedH #4400

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merged 10 commits into from
Jun 16, 2024
Merged

Update LCAO_matrix and related functions and delete LCAO_gen_fixedH #4400

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d47daaa
add set_force and set_stress in LCAO_domain.h
mohanchen Jun 15, 2024
7a4c7d5
remove set_force and set_stress in LCAO_matrix
mohanchen Jun 15, 2024
31a134d
add new files LCAO_nl_beta and LCAO_nl_mu
mohanchen Jun 15, 2024
b051f5c
move build_ST_new to LCAO_set_st.cpp
mohanchen Jun 15, 2024
37ea076
delete LCAO_gen_fixedH
mohanchen Jun 15, 2024
276cdad
delete useless print_Hk and print_Hgamma functions in LCAO_matrix.h a…
mohanchen Jun 15, 2024
30d76c9
refactor the forces in LCAO
mohanchen Jun 15, 2024
388f398
remove GlobalC in fedm
mohanchen Jun 15, 2024
fe00845
update force-related files
mohanchen Jun 15, 2024
46d8804
fix a small bug in Makefile
mohanchen Jun 15, 2024
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26 changes: 15 additions & 11 deletions source/Makefile.Objects
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Original file line number Diff line number Diff line change
Expand Up @@ -499,23 +499,27 @@ OBJS_LCAO=DM_gamma.o\
td_velocity.o\
upsi.o\
FORCE_STRESS.o\
FORCE_gamma.o\
FORCE_gamma_edm.o\
FORCE_gamma_tvnl.o\
FORCE_gamma_vl.o\
FORCE_k.o\
foverlap_k.o\
ftvnl_dphi_k.o\
fvl_dphi_k.o\
fvnl_dbeta_k.o\
LCAO_gen_fixedH.o\
grid_init.o\
FORCE_gamma.o\
FORCE_k.o\
fvl_dphi_gamma.o\
fvl_dphi_k.o\
fedm_gamma.o\
fedm_k.o\
ftvnl_dphi_gamma.o\
ftvnl_dphi_k.o\
fvnl_dbeta_gamma.o\
fvnl_dbeta_k.o\
grid_init.o\
spar_dh.o\
spar_exx.o\
spar_hsr.o\
spar_st.o\
spar_u.o\
LCAO_matrix.o\
LCAO_set_fs.o\
LCAO_set_st.o\
LCAO_nl_mu.o\
LCAO_nl_beta.o\
LCAO_nnr.o\
center2_orb-orb11.o\
center2_orb-orb21.o\
Expand Down
5 changes: 0 additions & 5 deletions source/module_esolver/esolver_ks_lcao.cpp
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Expand Up @@ -163,9 +163,6 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(Input& inp, UnitCell& ucell)
this->init_basis_lcao(this->orb_con, inp, ucell);
//------------------init Basis_lcao----------------------

// 4) redundant ParaV and LM pointers
this->gen_h.LM = &this->LM;

//! pass basis-pointer to EState and Psi
/*
Inform: on getting rid of ORB_control and Parallel_Orbitals
Expand Down Expand Up @@ -381,7 +378,6 @@ void ESolver_KS_LCAO<TK, TR>::cal_force(ModuleBase::matrix& force)
this->pelec,
this->psi,
this->LM,
this->gen_h, // mohan add 2024-04-02
this->GG, // mohan add 2024-04-01
this->GK, // mohan add 2024-04-01
uot_,
Expand Down Expand Up @@ -1433,7 +1429,6 @@ ModuleIO::Output_Mat_Sparse<TK> ESolver_KS_LCAO<TK, TR>::create_Output_Mat_Spars
istep,
this->pelec->pot->get_effective_v(),
this->orb_con.ParaV,
this->gen_h, // mohan add 2024-04-06
this->GK, // mohan add 2024-04-01
uot_,
this->LM,
Expand Down
2 changes: 0 additions & 2 deletions source/module_esolver/esolver_ks_lcao.h
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Expand Up @@ -75,8 +75,6 @@ namespace ModuleESolver
// we will get rid of this class soon, don't use it, mohan 2024-03-28
Local_Orbital_Charge LOC;

LCAO_gen_fixedH gen_h; // mohan add 2024-04-02

// used for k-dependent grid integration.
Gint_k GK;

Expand Down
1 change: 0 additions & 1 deletion source/module_esolver/esolver_ks_lcao_elec.cpp
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Expand Up @@ -145,7 +145,6 @@ void ESolver_KS_LCAO<TK, TR>::beforesolver(const int istep)
this->p_hamilt = new hamilt::HamiltLCAO<TK, TR>(
GlobalV::GAMMA_ONLY_LOCAL ? &(this->GG) : nullptr,
GlobalV::GAMMA_ONLY_LOCAL ? nullptr : &(this->GK),
&(this->gen_h),
&(this->LM),
&(this->LOC),
this->pelec->pot,
Expand Down
4 changes: 1 addition & 3 deletions source/module_esolver/esolver_ks_lcao_tddft.cpp
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Expand Up @@ -91,7 +91,6 @@ void ESolver_KS_LCAO_TDDFT::before_all_runners(Input& inp, UnitCell& ucell)

// this part will be updated soon
// pass Hamilt-pointer to Operator
this->gen_h.LM = &this->LM;
this->LOC.ParaV = this->LM.ParaV;;
this->LOWF.ParaV = this->LM.ParaV;

Expand Down Expand Up @@ -435,8 +434,7 @@ void ESolver_KS_LCAO_TDDFT::after_scf(const int istep)
uot_,
tmp_DM->get_paraV_pointer(),
this->RA,
this->LM, // mohan add 2024-04-02
this->gen_h); // mohan add 2024-02
this->LM); // mohan add 2024-04-02
}
ESolver_KS_LCAO<std::complex<double>, double>::after_scf(istep);
}
Expand Down
4 changes: 2 additions & 2 deletions source/module_esolver/io_npz.cpp
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Expand Up @@ -117,7 +117,7 @@ void ESolver_KS_LCAO<TK, TR>::read_mat_npz(std::string& zipname, hamilt::HContai
assert(orbital_info[iw*3] == GlobalC::ucell.atoms[it].iw2n[iw]);
assert(orbital_info[iw*3+1] == GlobalC::ucell.atoms[it].iw2l[iw]);
const int im = GlobalC::ucell.atoms[it].iw2m[iw];
const int m = (im % 2 == 0) ? -im/2 : (im+1)/2; // copied from LCAO_gen_fixedH.cpp
const int m = (im % 2 == 0) ? -im/2 : (im+1)/2;
assert(orbital_info[iw*3+2] == m);
}
}
Expand Down Expand Up @@ -413,7 +413,7 @@ void ESolver_KS_LCAO<TK, TR>::output_mat_npz(std::string& zipname, const hamilt:
orbital_info[iw*3] = GlobalC::ucell.atoms[it].iw2n[iw];
orbital_info[iw*3+1] = GlobalC::ucell.atoms[it].iw2l[iw];
const int im = GlobalC::ucell.atoms[it].iw2m[iw];
const int m = (im % 2 == 0) ? -im/2 : (im+1)/2; // copied from LCAO_gen_fixedH.cpp
const int m = (im % 2 == 0) ? -im/2 : (im+1)/2;
orbital_info[iw*3+2] = m;
}
shape={(size_t)GlobalC::ucell.atoms[it].nw,3};
Expand Down
18 changes: 11 additions & 7 deletions source/module_hamilt_lcao/hamilt_lcaodft/CMakeLists.txt
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Expand Up @@ -17,15 +17,15 @@ if(ENABLE_LCAO)
operator_lcao/dftu_lcao.cpp
FORCE_STRESS.cpp
FORCE_gamma.cpp
FORCE_gamma_edm.cpp
FORCE_gamma_tvnl.cpp
FORCE_gamma_vl.cpp
FORCE_k.cpp
foverlap_k.cpp
ftvnl_dphi_k.cpp
fvl_dphi_gamma.cpp
fvl_dphi_k.cpp
fedm_gamma.cpp
fedm_k.cpp
ftvnl_dphi_gamma.cpp
ftvnl_dphi_k.cpp
fvnl_dbeta_gamma.cpp
fvnl_dbeta_k.cpp
LCAO_gen_fixedH.cpp
grid_init.cpp
spar_dh.cpp
spar_exx.cpp
Expand All @@ -34,7 +34,11 @@ if(ENABLE_LCAO)
spar_u.cpp
LCAO_matrix.cpp
LCAO_nnr.cpp
record_adj.cpp
LCAO_set_fs.cpp
LCAO_set_st.cpp
LCAO_nl_mu.cpp
LCAO_nl_beta.cpp
record_adj.cpp
center2_orb-orb11.cpp
center2_orb-orb21.cpp
center2_orb-orb22.cpp
Expand Down
19 changes: 10 additions & 9 deletions source/module_hamilt_lcao/hamilt_lcaodft/FORCE.h
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Expand Up @@ -6,7 +6,6 @@
#include "module_base/matrix.h"
#include "module_elecstate/module_dm/density_matrix.h"
#include "module_hamilt_lcao/hamilt_lcaodft/LCAO_matrix.h"
#include "module_hamilt_lcao/hamilt_lcaodft/LCAO_gen_fixedH.h"
#include "module_hamilt_lcao/hamilt_lcaodft/local_orbital_charge.h"
#include "module_psi/psi.h"
#include "module_hamilt_lcao/module_gint/gint_gamma.h"
Expand Down Expand Up @@ -44,8 +43,10 @@ class Force_LCAO
elecstate::Potential* pot;

// orthonormal force + contribution from T and VNL
void ftable(const bool isforce,
void ftable(
const bool isforce,
const bool isstress,
const UnitCell& ucell,
const psi::Psi<T>* psi,
const elecstate::ElecState* pelec,
ModuleBase::matrix& foverlap,
Expand All @@ -59,7 +60,6 @@ class Force_LCAO
#ifdef __DEEPKS
ModuleBase::matrix& svnl_dalpha,
#endif
LCAO_gen_fixedH& gen_h, // mohan add 2024-04-02
typename TGint<T>::type& gint,
const ORB_gen_tables* uot,
const Parallel_Orbitals& pv,
Expand All @@ -71,7 +71,6 @@ class Force_LCAO
// get the ds, dt, dvnl.
void allocate(const Parallel_Orbitals& pv,
LCAO_Matrix& lm,
LCAO_gen_fixedH& gen_h,
const ORB_gen_tables* uot,
const int& nks = 0,
const std::vector<ModuleBase::Vector3<double>>& kvec_d = {});
Expand All @@ -88,22 +87,24 @@ class Force_LCAO
// forces related to energy density matrix
//-------------------------------------------------------------

void cal_foverlap(const bool isforce,
void cal_fedm(
const bool isforce,
const bool isstress,
const UnitCell& ucell,
const elecstate::DensityMatrix<T, double>* dm,
const psi::Psi<T>* psi,
const Parallel_Orbitals& pv,
const elecstate::ElecState* pelec,
LCAO_Matrix& lm,
ModuleBase::matrix& foverlap,
ModuleBase::matrix& soverlap,
const K_Vectors* kv = nullptr,
Record_adj* ra = nullptr,
const elecstate::DensityMatrix<T, double>* DM = nullptr);
Record_adj* ra = nullptr);

//-------------------------------------------------------------
// forces related to kinetic and non-local pseudopotentials
//--------------------------------------------------------------
void cal_ftvnl_dphi(const elecstate::DensityMatrix<T, double>* DM,
void cal_ftvnl_dphi(const elecstate::DensityMatrix<T, double>* dm,
const Parallel_Orbitals& pv,
const UnitCell& ucell,
LCAO_Matrix& lm,
Expand All @@ -113,7 +114,7 @@ class Force_LCAO
ModuleBase::matrix& stvnl_dphi,
Record_adj* ra = nullptr);

void cal_fvnl_dbeta(const elecstate::DensityMatrix<T, double>* DM,
void cal_fvnl_dbeta(const elecstate::DensityMatrix<T, double>* dm,
const Parallel_Orbitals& pv,
const UnitCell& ucell,
const LCAO_Orbitals& orb,
Expand Down
8 changes: 2 additions & 6 deletions source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp
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Expand Up @@ -33,7 +33,6 @@ void Force_Stress_LCAO<T>::getForceStress(const bool isforce,
const elecstate::ElecState* pelec,
const psi::Psi<T>* psi,
LCAO_Matrix& lm,
LCAO_gen_fixedH &gen_h, // mohan add 2024-04-02
Gint_Gamma &gint_gamma, // mohan add 2024-04-01
Gint_k &gint_k, // mohan add 2024-04-01
const ORB_gen_tables* uot,
Expand Down Expand Up @@ -156,7 +155,6 @@ void Force_Stress_LCAO<T>::getForceStress(const bool isforce,
#ifdef __DEEPKS
svnl_dalpha,
#endif
gen_h, // mohan add 2024-04-02
gint_gamma,
gint_k,
uot,
Expand Down Expand Up @@ -744,7 +742,6 @@ void Force_Stress_LCAO<double>::integral_part(
#if __DEEPKS
ModuleBase::matrix& svnl_dalpha,
#endif
LCAO_gen_fixedH &gen_h, // mohan add 2024-04-02
Gint_Gamma &gint_gamma, // mohan add 2024-04-01
Gint_k &gint_k, // mohan add 2024-04-01
const ORB_gen_tables* uot,
Expand All @@ -755,6 +752,7 @@ void Force_Stress_LCAO<double>::integral_part(

flk.ftable(isforce,
isstress,
GlobalC::ucell,
psi,
pelec,
foverlap,
Expand All @@ -768,7 +766,6 @@ void Force_Stress_LCAO<double>::integral_part(
#if __DEEPKS
svnl_dalpha,
#endif
gen_h,
gint_gamma,
uot,
pv,
Expand All @@ -795,7 +792,6 @@ void Force_Stress_LCAO<std::complex<double>>::integral_part(
#if __DEEPKS
ModuleBase::matrix& svnl_dalpha,
#endif
LCAO_gen_fixedH &gen_h, // mohan add 2024-04-02
Gint_Gamma &gint_gamma,
Gint_k &gint_k,
const ORB_gen_tables* uot,
Expand All @@ -805,6 +801,7 @@ void Force_Stress_LCAO<std::complex<double>>::integral_part(
{
flk.ftable(isforce,
isstress,
GlobalC::ucell,
psi,
pelec,
foverlap,
Expand All @@ -818,7 +815,6 @@ void Force_Stress_LCAO<std::complex<double>>::integral_part(
#if __DEEPKS
svnl_dalpha,
#endif
gen_h,
gint_k,
uot,
pv,
Expand Down
2 changes: 0 additions & 2 deletions source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.h
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Expand Up @@ -36,7 +36,6 @@ class Force_Stress_LCAO
const elecstate::ElecState* pelec,
const psi::Psi<T>* psi,
LCAO_Matrix &lm,
LCAO_gen_fixedH &gen_h, // mohan add 2024-04-02
Gint_Gamma &gint_gamma, // mohan add 2024-04-01
Gint_k &gint_k, // mohan add 2024-04-01
const ORB_gen_tables* uot,
Expand Down Expand Up @@ -88,7 +87,6 @@ class Force_Stress_LCAO
#if __DEEPKS
ModuleBase::matrix& svnl_dalpha,
#endif
LCAO_gen_fixedH &gen_h, // mohan add 2024-04-02
Gint_Gamma &gint_gamma,
Gint_k &gint_k,
const ORB_gen_tables* uot,
Expand Down
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