Skip to content

change elpa set handle so it will only call once not in every ion step #94

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
merged 2 commits into from
Dec 4, 2021
Merged

change elpa set handle so it will only call once not in every ion step #94

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
539e69f
modified: src_pdiag/pdiag_double.cpp
pplab Dec 3, 2021
5a4513f
modified: src_io/write_wfc_realspace.cpp
pplab Dec 3, 2021
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
6 changes: 3 additions & 3 deletions source/src_io/write_wfc_realspace.cpp
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -60,9 +60,9 @@ namespace Write_Wfc_Realspace
// t0 t1 t2 t3 t4 t5 t6 t7
// -------------------------------->
// rank0 k0 k1 k2 k3 k4 k5
// \ \ \ \ \ \
// \ \ \ \ \ \
// rank1 k0 k1 k2 k3 k4 k5
// \ \ \ \ \ \
// \ \ \ \ \ \
// rank2 k0 k1 k2 k3 k4 k5


Expand Down Expand Up @@ -157,4 +157,4 @@ namespace Write_Wfc_Realspace
}
#endif
}
};
};
26 changes: 17 additions & 9 deletions source/src_pdiag/pdiag_double.cpp
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -664,22 +664,29 @@ void Pdiag_Double::diago_double_begin(
MPI_Bcast(&maxnloc, 1, MPI_LONG, 0, comm_2D);
wfc_2d.create(this->ncol,this->nrow); // Fortran order

int is_already_decomposed, elpa_error;
static elpa_t handle;
static bool has_set_elpa_handle = false;
if(! has_set_elpa_handle)
{
set_elpahandle(handle, desc, nrow, ncol);
has_set_elpa_handle = true;
}

int is_already_decomposed;
if(ifElpaHandle(GlobalC::CHR.get_new_e_iteration(), (GlobalV::CALCULATION=="nscf")))
{
ModuleBase::timer::tick("Diago_LCAO_Matrix","elpa_set");
ModuleBase::timer::tick("Diago_LCAO_Matrix","decompose_S");
LapackConnector::copy(nloc, s_mat, inc, Stmp, inc);
set_elpahandle(handle, desc, nrow, ncol);
is_already_decomposed=0;
ModuleBase::timer::tick("Diago_LCAO_Matrix","elpa_set");
ModuleBase::timer::tick("Diago_LCAO_Matrix","decompose_S");
}
else
{
is_already_decomposed=1;
}

ModuleBase::timer::tick("Diago_LCAO_Matrix","elpa_solve");
int elpa_error;
elpa_generalized_eigenvectors_d(handle, h_mat, Stmp, eigen, wfc_2d.c, is_already_decomposed, &elpa_error);
ModuleBase::timer::tick("Diago_LCAO_Matrix","elpa_solve");

Expand Down Expand Up @@ -1019,15 +1026,16 @@ void Pdiag_Double::diago_complex_begin(
MPI_Bcast(&maxnloc, 1, MPI_LONG, 0, comm_2D);
wfc_2d.create(this->ncol,this->nrow); // Fortran order

LapackConnector::copy(nloc, cs_mat, inc, Stmp, inc);
ModuleBase::timer::tick("Diago_LCAO_Matrix","elpa_set");
static elpa_t handle;

if(ifElpaHandle(GlobalC::CHR.get_new_e_iteration(), (GlobalV::CALCULATION=="nscf")))
static bool has_set_elpa_handle = false;
if(! has_set_elpa_handle)
{
set_elpahandle(handle, desc, nrow, ncol);
has_set_elpa_handle = true;
}
ModuleBase::timer::tick("Diago_LCAO_Matrix","elpa_set");

LapackConnector::copy(nloc, cs_mat, inc, Stmp, inc);

ModuleBase::timer::tick("Diago_LCAO_Matrix","elpa_solve");
int elpa_derror;
elpa_generalized_eigenvectors_dc(handle, reinterpret_cast<double _Complex*>(ch_mat),
Expand Down