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Refactor: make vl_grid_to_2D and Gint_inout independent of LCAO_Matrix #2758

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Merged
dyzheng merged 3 commits into from
Aug 2, 2023
Merged

Refactor: make vl_grid_to_2D and Gint_inout independent of LCAO_Matrix #2758

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315113c
remove LCAO_Matrix dependence in vl_grid_to_2D
maki49 Jul 26, 2023
cef3051
remove LCAO_Matrix dependence in Gint_inout
maki49 Jul 26, 2023
09fe0fa
Merge branch 'develop' into refactor_gridto2d
hongriTianqi Jul 27, 2023
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4 changes: 2 additions & 2 deletions source/module_hamilt_lcao/hamilt_lcaodft/LCAO_gen_fixedH.cpp
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Expand Up @@ -162,7 +162,7 @@ void LCAO_gen_fixedH::build_ST_new(const char& dtype, const bool& calc_deri, con
// according to global2local_row and global2local_col
// the last paramete: 1 for Sloc, 2 for Hloc
// and 3 for Hloc_fixed.
this->LM->set_HSgamma(iw1_all, iw2_all, olm[0], dtype, HSloc);
this->LM->set_HSgamma(iw1_all, iw2_all, olm[0], HSloc);
}
else // k point algorithm
{
Expand Down Expand Up @@ -642,7 +642,7 @@ void LCAO_gen_fixedH::build_Nonlocal_mu_new(double* NLloc, const bool &calc_deri
// mohan add 2010-12-20
if( nlm_tmp!=0.0 )
{
this->LM->set_HSgamma(iw1_all,iw2_all,nlm_tmp,'N', NLloc);//N stands for nonlocal.
this->LM->set_HSgamma(iw1_all, iw2_all, nlm_tmp, NLloc);//N stands for nonlocal.
}
}
else
Expand Down
3 changes: 1 addition & 2 deletions source/module_hamilt_lcao/hamilt_lcaodft/LCAO_matrix.cpp
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Expand Up @@ -141,8 +141,7 @@ void LCAO_Matrix::allocate_HS_R(const int &nnR)
void LCAO_Matrix::set_HSgamma(
const int &iw1_all, // index i for atomic orbital (row)
const int &iw2_all, // index j for atomic orbital (column)
const double &v, // value for matrix element (i,j)
const char &dtype, // type of the matrix
const double& v, // value for matrix element (i,j)
double* HSloc) //input pointer for store the matrix
{
// use iw1_all and iw2_all to set Hloc
Expand Down
2 changes: 1 addition & 1 deletion source/module_hamilt_lcao/hamilt_lcaodft/LCAO_matrix.h
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Expand Up @@ -190,7 +190,7 @@ class LCAO_Matrix
double* DHloc_fixed_33;


void set_HSgamma(const int &iw1_all, const int &iw2_all, const double &v, const char &dtype, double* HSloc);
void set_HSgamma(const int& iw1_all, const int& iw2_all, const double& v, double* HSloc);
void set_HSk(const int &iw1_all, const int &iw2_all, const std::complex<double> &v, const char &dtype, const int spin = 0);

void set_force (const int& iw1_all, const int& iw2_all, const double& vx, const double& vy,
Expand Down
8 changes: 4 additions & 4 deletions source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.cpp
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Expand Up @@ -59,13 +59,13 @@ void Veff<OperatorLCAO<double>>::contributeHk(int ik)

if(XC_Functional::get_func_type()==3 || XC_Functional::get_func_type()==5)
{
Gint_inout inout(vr_eff1, vofk_eff1, this->LM, Gint_Tools::job_type::vlocal_meta);
this->GG->cal_vlocal(&inout, new_e_iteration);
Gint_inout inout(vr_eff1, vofk_eff1, Gint_Tools::job_type::vlocal_meta);
this->GG->cal_vlocal(&inout, this->LM, new_e_iteration);
}
else
{
Gint_inout inout(vr_eff1, this->LM, Gint_Tools::job_type::vlocal);
this->GG->cal_vlocal(&inout, new_e_iteration);
Gint_inout inout(vr_eff1, Gint_Tools::job_type::vlocal);
this->GG->cal_vlocal(&inout, this->LM, new_e_iteration);
}

this->new_e_iteration = false;
Expand Down
20 changes: 13 additions & 7 deletions source/module_hamilt_lcao/module_gint/gint_gamma.h
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Expand Up @@ -33,7 +33,7 @@ class Gint_Gamma : public Gint
// there is an additional step in calculating vlocal for gamma point
// namely the redistribution of Hamiltonian from grid to 2D block format
// hence we have an additional layer outside the unified interface
void cal_vlocal(Gint_inout *inout, const bool new_e_iteration);
void cal_vlocal(Gint_inout* inout, LCAO_Matrix* lm, const bool new_e_iteration);

//------------------------------------------------------
// in gint_gamma_env.cpp
Expand All @@ -45,12 +45,18 @@ class Gint_Gamma : public Gint

double*** DM; //pointer to LOC.DM

//------------------------------------------------------
// in gint_gamma_vl.cpp
//------------------------------------------------------
// method for redistributing the Hamiltonian
// from grid to 2D format
void vl_grid_to_2D(const int lgd, LCAO_Matrix& lm, const bool new_e_iteration);
///------------------------------------------------------
/// in gint_gamma_vl.cpp
///------------------------------------------------------
/// method for redistributing the Hamiltonian
/// from grid to 2D format
/// pass a setter function to customize row/col major and outputs
void vl_grid_to_2D(const double* vl_grid,
const Parallel_2D& p2d,
const int loc_grid_dim,
const bool new_e_iteration,
double* vl_2d,
std::function<void(const int&, const int&, const double&, double*)> setfunc);

///===============================
/// Use MPI_Alltoallv to convert a grid distributed matrix
Expand Down
25 changes: 13 additions & 12 deletions source/module_hamilt_lcao/module_gint/gint_gamma_vl.cpp
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Expand Up @@ -26,7 +26,7 @@ extern "C"
void Cblacs_pcoord(int icontxt, int pnum, int *prow, int *pcol);
}

void Gint_Gamma::cal_vlocal(Gint_inout *inout, const bool new_e_iteration)
void Gint_Gamma::cal_vlocal(Gint_inout* inout, LCAO_Matrix* lm, bool new_e_iteration)
{
const int max_size = this->gridt->max_atom;
const int lgd = this->gridt->lgd;
Expand All @@ -40,10 +40,10 @@ void Gint_Gamma::cal_vlocal(Gint_inout *inout, const bool new_e_iteration)
}

this->cal_gint(inout);
this->vl_grid_to_2D(pvpR_grid, *lm->ParaV, lgd, new_e_iteration, lm->Hloc.data(),
std::bind(&LCAO_Matrix::set_HSgamma, lm, std::placeholders::_1, std::placeholders::_2, std::placeholders::_3, std::placeholders::_4));

this->vl_grid_to_2D(lgd,inout->lm[0], new_e_iteration);

if (max_size >0 && lgd > 0) delete[] pvpR_grid;
if (max_size > 0 && lgd > 0) delete[] pvpR_grid;
}
}

Expand Down Expand Up @@ -192,7 +192,8 @@ inline int setBufferParameter(
}
#endif

void Gint_Gamma::vl_grid_to_2D(const int lgd_now, LCAO_Matrix &lm, const bool new_e_iteration)
void Gint_Gamma::vl_grid_to_2D(const double* vl_grid, const Parallel_2D& p2d, const int loc_grid_dim, const bool new_e_iteration, double* vl_2d,
std::function<void(const int&, const int&, const double&, double*)> setfunc)
{
ModuleBase::timer::tick("Gint_Gamma","distri_vl");
// setup send buffer and receive buffer size
Expand All @@ -201,7 +202,7 @@ void Gint_Gamma::vl_grid_to_2D(const int lgd_now, LCAO_Matrix &lm, const bool ne
{
ModuleBase::timer::tick("Gint_Gamma","distri_vl_index");
#ifdef __MPI
setBufferParameter(*this->gridt, lm.ParaV->comm_2D, lm.ParaV->blacs_ctxt, lm.ParaV->nb,
setBufferParameter(*this->gridt, p2d.comm_2D, p2d.blacs_ctxt, p2d.nb,
this->sender_index_size, this->sender_local_index,
this->sender_size_process, this->sender_displacement_process,
this->sender_size, this->sender_buffer,
Expand All @@ -226,11 +227,11 @@ void Gint_Gamma::vl_grid_to_2D(const int lgd_now, LCAO_Matrix &lm, const bool ne
const int icol=this->sender_local_index[i+1];
if(irow<=icol)
{
this->sender_buffer[i/2]=pvpR_grid[irow*lgd_now+icol];
this->sender_buffer[i / 2] = vl_grid[irow * loc_grid_dim + icol];
}
else
{
this->sender_buffer[i/2]=pvpR_grid[icol*lgd_now+irow];
this->sender_buffer[i / 2] = vl_grid[icol * loc_grid_dim + irow];
}
}

Expand All @@ -242,7 +243,7 @@ void Gint_Gamma::vl_grid_to_2D(const int lgd_now, LCAO_Matrix &lm, const bool ne
#ifdef __MPI
MPI_Alltoallv(this->sender_buffer, this->sender_size_process, this->sender_displacement_process, MPI_DOUBLE,
this->receiver_buffer, this->receiver_size_process,
this->receiver_displacement_process, MPI_DOUBLE, lm.ParaV->comm_2D);
this->receiver_displacement_process, MPI_DOUBLE, p2d.comm_2D);
#endif

#ifdef __DEBUG
Expand All @@ -252,9 +253,9 @@ void Gint_Gamma::vl_grid_to_2D(const int lgd_now, LCAO_Matrix &lm, const bool ne
// put local data to H matrix
for(int i=0; i<this->receiver_index_size; i+=2)
{
const int g_row=this->receiver_global_index[i];
const int g_col=this->receiver_global_index[i+1];
lm.set_HSgamma(g_row,g_col,this->receiver_buffer[i/2],'L', lm.Hloc.data());
const int g_row = this->receiver_global_index[i];
const int g_col = this->receiver_global_index[i + 1];
setfunc(g_row, g_col, this->receiver_buffer[i / 2], vl_2d);
}

ModuleBase::timer::tick("Gint_Gamma","distri_vl_value");
Expand Down
10 changes: 3 additions & 7 deletions source/module_hamilt_lcao/module_gint/gint_tools.h
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Expand Up @@ -6,7 +6,6 @@
#include "grid_technique.h"
#include <cstdlib>
#include "module_elecstate/module_charge/charge.h"
#include "module_hamilt_lcao/hamilt_lcaodft/LCAO_matrix.h"

namespace Gint_Tools
{
Expand All @@ -28,7 +27,6 @@ class Gint_inout
bool isforce;
bool isstress;
int ispin;
LCAO_Matrix *lm;

//output
double** rho;
Expand Down Expand Up @@ -129,19 +127,17 @@ class Gint_inout
}

// vlocal, gamma point
Gint_inout(const double* vl_in, LCAO_Matrix *lm_in, Gint_Tools::job_type job_in)
Gint_inout(const double* vl_in, Gint_Tools::job_type job_in)
{
vl = vl_in;
lm = lm_in;
job = job_in;
}

// mGGA vlocal, gamma point
Gint_inout(const double* vl_in, const double* vofk_in, LCAO_Matrix *lm_in, Gint_Tools::job_type job_in)
Gint_inout(const double* vl_in, const double* vofk_in, Gint_Tools::job_type job_in)
{
vl = vl_in;
vofk = vofk_in;
lm = lm_in;
vofk = vofk_in;
job = job_in;
}
};
Expand Down
2 changes: 1 addition & 1 deletion source/module_ri/RI_2D_Comm.hpp
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Expand Up @@ -122,7 +122,7 @@ void RI_2D_Comm::add_Hexx(
if(GlobalV::GAMMA_ONLY_LOCAL)
lm.set_HSgamma(iwt0, iwt1,
RI::Global_Func::convert<double>(H(iw0_b, iw1_b)) * RI::Global_Func::convert<double>(frac),
'L', lm.Hloc.data());
lm.Hloc.data());
else
lm.set_HSk(iwt0, iwt1,
RI::Global_Func::convert<std::complex<double>>(H(iw0_b, iw1_b)) * frac,
Expand Down