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Refactor: remove the inheritance in Gint (#4462)
* remove inheritance in Gint * fix cuda * fix format * [pre-commit.ci lite] apply automatic fixes --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
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149 changes: 82 additions & 67 deletions
149
source/module_hamilt_lcao/module_gint/gint_gamma_env.cpp
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,87 +1,102 @@ | ||
| #include "gint_gamma.h" | ||
| #include "grid_technique.h" | ||
| #include "module_base/timer.h" | ||
| #include "module_base/ylm.h" | ||
| #include "module_basis/module_ao/ORB_read.h" | ||
| #include "module_hamilt_pw/hamilt_pwdft/global.h" | ||
| #include "module_base/ylm.h" | ||
| #include "module_base/timer.h" | ||
|
|
||
| void Gint_Gamma::cal_env(const double* wfc, double* rho,UnitCell &ucell) | ||
| void Gint_Gamma::cal_env(const double* wfc, double* rho, UnitCell& ucell) | ||
| { | ||
| ModuleBase::TITLE("Grid_Integral","cal_env"); | ||
| ModuleBase::TITLE("Grid_Integral", "cal_env"); | ||
|
|
||
| // it's a uniform grid to save orbital values, so the delta_r is a constant. | ||
| const double delta_r = this->dr_uniform; | ||
| const int max_size = this->gridt->max_atom; | ||
| const int LD_pool = max_size*ucell.nwmax; | ||
| const double delta_r = this->gridt->dr_uniform; | ||
| const int max_size = this->gridt->max_atom; | ||
| const int LD_pool = max_size * ucell.nwmax; | ||
|
|
||
| if(max_size!=0) | ||
| { | ||
| const int nbx = this->gridt->nbx; | ||
| const int nby = this->gridt->nby; | ||
| const int nbz_start = this->gridt->nbzp_start; | ||
| const int nbz = this->gridt->nbzp; | ||
| const int ncyz = this->ny*this->nplane; // mohan add 2012-03-25 | ||
| if (max_size != 0) | ||
| { | ||
| const int nbx = this->gridt->nbx; | ||
| const int nby = this->gridt->nby; | ||
| const int nbz_start = this->gridt->nbzp_start; | ||
| const int nbz = this->gridt->nbzp; | ||
| const int ncyz = this->ny * this->nplane; // mohan add 2012-03-25 | ||
|
|
||
| for(int grid_index = 0; grid_index < this->nbxx; grid_index++) | ||
| for (int grid_index = 0; grid_index < this->nbxx; grid_index++) | ||
| { | ||
|
|
||
| // get the value: how many atoms has orbital value on this grid. | ||
| const int size = this->gridt->how_many_atoms[ grid_index ]; | ||
| if(size==0) continue; | ||
| // get the value: how many atoms has orbital value on this grid. | ||
| const int size = this->gridt->how_many_atoms[grid_index]; | ||
| if (size == 0) | ||
| continue; | ||
|
|
||
| int * block_iw, * block_index, * block_size; | ||
| bool** cal_flag; | ||
| Gint_Tools::get_block_info(*this->gridt, this->bxyz, size, grid_index, block_iw, block_index, block_size, cal_flag); | ||
| int *block_iw, *block_index, *block_size; | ||
| bool** cal_flag; | ||
| Gint_Tools::get_block_info(*this->gridt, | ||
| this->bxyz, | ||
| size, | ||
| grid_index, | ||
| block_iw, | ||
| block_index, | ||
| block_size, | ||
| cal_flag); | ||
|
|
||
| //evaluate psi on grids | ||
| Gint_Tools::Array_Pool<double> psir_ylm(this->bxyz, LD_pool); | ||
| Gint_Tools::cal_psir_ylm(*this->gridt, | ||
| this->bxyz, | ||
| size, grid_index, delta_r, | ||
| block_index, block_size, | ||
| cal_flag, | ||
| psir_ylm.ptr_2D); | ||
| // evaluate psi on grids | ||
| Gint_Tools::Array_Pool<double> psir_ylm(this->bxyz, LD_pool); | ||
| Gint_Tools::cal_psir_ylm(*this->gridt, | ||
| this->bxyz, | ||
| size, | ||
| grid_index, | ||
| delta_r, | ||
| block_index, | ||
| block_size, | ||
| cal_flag, | ||
| psir_ylm.ptr_2D); | ||
|
|
||
| int* vindex = Gint_Tools::get_vindex(this->bxyz, this->bx, this->by, this->bz, | ||
| this->nplane, this->gridt->start_ind[grid_index], ncyz); | ||
| int* vindex = Gint_Tools::get_vindex(this->bxyz, | ||
| this->bx, | ||
| this->by, | ||
| this->bz, | ||
| this->nplane, | ||
| this->gridt->start_ind[grid_index], | ||
| ncyz); | ||
|
|
||
| for (int ia1=0; ia1<size; ia1++) | ||
| { | ||
| const int mcell_index1 = this->gridt->bcell_start[grid_index] + ia1; | ||
| const int iat = this->gridt->which_atom[mcell_index1]; | ||
| const int T1 = ucell.iat2it[iat]; | ||
| Atom *atom1 = &ucell.atoms[T1]; | ||
| const int I1 = ucell.iat2ia[iat]; | ||
| // get the start index of local orbitals. | ||
| const int start1 = ucell.itiaiw2iwt(T1, I1, 0); | ||
| for (int ib=0; ib<this->bxyz; ib++) | ||
| { | ||
| if(cal_flag[ib][ia1]) | ||
| { | ||
| int iw1_lo = this->gridt->trace_lo[start1]; | ||
| double* psi1 = &psir_ylm.ptr_2D[ib][block_index[ia1]]; | ||
| double tmp = 0.0; | ||
| for (int iw=0; iw< atom1->nw; ++iw, ++iw1_lo) | ||
| { | ||
| tmp += psi1[iw] * wfc[iw1_lo]; | ||
| }//iw | ||
| rho[ vindex[ib] ] += tmp; | ||
| }// cal_flag | ||
| }//ib | ||
| }// ia1 | ||
| for (int ia1 = 0; ia1 < size; ia1++) | ||
| { | ||
| const int mcell_index1 = this->gridt->bcell_start[grid_index] + ia1; | ||
| const int iat = this->gridt->which_atom[mcell_index1]; | ||
| const int T1 = ucell.iat2it[iat]; | ||
| Atom* atom1 = &ucell.atoms[T1]; | ||
| const int I1 = ucell.iat2ia[iat]; | ||
| // get the start index of local orbitals. | ||
| const int start1 = ucell.itiaiw2iwt(T1, I1, 0); | ||
| for (int ib = 0; ib < this->bxyz; ib++) | ||
| { | ||
| if (cal_flag[ib][ia1]) | ||
| { | ||
| int iw1_lo = this->gridt->trace_lo[start1]; | ||
| double* psi1 = &psir_ylm.ptr_2D[ib][block_index[ia1]]; | ||
| double tmp = 0.0; | ||
| for (int iw = 0; iw < atom1->nw; ++iw, ++iw1_lo) | ||
| { | ||
| tmp += psi1[iw] * wfc[iw1_lo]; | ||
| } // iw | ||
| rho[vindex[ib]] += tmp; | ||
| } // cal_flag | ||
| } // ib | ||
| } // ia1 | ||
|
|
||
| delete[] vindex; | ||
| delete[] block_iw; | ||
| delete[] block_index; | ||
| delete[] block_size; | ||
| for(int ib=0; ib<this->bxyz; ++ib) | ||
| { | ||
| delete[] cal_flag[ib]; | ||
| } | ||
| delete[] cal_flag; | ||
| } | ||
| } | ||
| delete[] vindex; | ||
| delete[] block_iw; | ||
| delete[] block_index; | ||
| delete[] block_size; | ||
| for (int ib = 0; ib < this->bxyz; ++ib) | ||
| { | ||
| delete[] cal_flag[ib]; | ||
| } | ||
| delete[] cal_flag; | ||
| } | ||
| } | ||
|
|
||
| return; | ||
| } | ||
|
|
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