Skip to content

Move some code into PoissonSolverFactory #279

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
jeanlucf22 merged 1 commit into from
Sep 30, 2024
Merged

Move some code into PoissonSolverFactory #279

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
1 commit
Select commit
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
200 changes: 8 additions & 192 deletions src/Electrostatic.cc
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -11,6 +11,7 @@
#include "Control.h"
#include "ExtendedGridOrbitals.h"
#include "GridFactory.h"
#include "GridFunc.h"
#include "Hartree.h"
#include "Hartree_CG.h"
#include "Ions.h"
Expand All @@ -23,15 +24,6 @@
#include "ShiftedHartree.h"
#include "mputils.h"

#include "GridFunc.h"
#include "Laph2.h"
#include "Laph4.h"
#include "Laph4M.h"
#include "Laph4MP.h"
#include "Laph6.h"
#include "Laph8.h"
#include "ShiftedLaph4M.h"

Timer Electrostatic::solve_tm_("Electrostatic::solve");

Electrostatic::Electrostatic(PoissonFDtype lap_type, const short bcPoisson[3],
Expand All @@ -49,109 +41,9 @@ Electrostatic::Electrostatic(PoissonFDtype lap_type, const short bcPoisson[3],
Mesh* mymesh = Mesh::instance();
const pb::Grid& myGrid = mymesh->grid();

Control& ct = *(Control::instance());
if (ct.MGPoissonSolver()) // use MG for Poisson Solver
{
if (screening_const > 0.)
{
switch (lap_type)
{
case PoissonFDtype::h4M:
poisson_solver_
= new ShiftedHartree<pb::ShiftedLaph4M<POTDTYPE>>(
myGrid, bc_, screening_const);
break;
default:
(*MPIdata::sout)
<< "Electrostatic, shifted, Undefined option: "
<< static_cast<int>(lap_type) << std::endl;
}
}
else
{
switch (lap_type)
{
case PoissonFDtype::h4M:
poisson_solver_
= new Hartree<pb::Laph4M<POTDTYPE>>(myGrid, bc_);
break;
case PoissonFDtype::h2:
poisson_solver_
= new Hartree<pb::Laph2<POTDTYPE>>(myGrid, bc_);
break;
case PoissonFDtype::h4:
poisson_solver_
= new Hartree<pb::Laph4<POTDTYPE>>(myGrid, bc_);
break;
case PoissonFDtype::h6:
poisson_solver_
= new Hartree<pb::Laph6<POTDTYPE>>(myGrid, bc_);
break;
case PoissonFDtype::h8:
poisson_solver_
= new Hartree<pb::Laph8<POTDTYPE>>(myGrid, bc_);
break;
case PoissonFDtype::h4MP:
poisson_solver_
= new Hartree<pb::Laph4MP<POTDTYPE>>(myGrid, bc_);
break;
default:
(*MPIdata::sout) << "Electrostatic, Undefined option: "
<< static_cast<int>(lap_type) << std::endl;
}
}
}
else // use PCG for Poisson Solver
{
if (screening_const > 0.)
{
switch (lap_type)
{
case PoissonFDtype::h4M:
poisson_solver_
= new ShiftedHartree<pb::ShiftedLaph4M<POTDTYPE>>(
myGrid, bc_, screening_const);
break;
default:
(*MPIdata::sout)
<< "PCG Electrostatic, shifted, Undefined option: "
<< static_cast<int>(lap_type) << std::endl;
}
}
else
{
switch (lap_type)
{
case PoissonFDtype::h4M:
poisson_solver_
= new Hartree_CG<pb::Laph4M<POTDTYPE>>(myGrid, bc_);
break;
case PoissonFDtype::h2:
poisson_solver_
= new Hartree_CG<pb::Laph2<POTDTYPE>>(myGrid, bc_);
break;
case PoissonFDtype::h4:
poisson_solver_
= new Hartree_CG<pb::Laph4<POTDTYPE>>(myGrid, bc_);
break;
case PoissonFDtype::h6:
poisson_solver_
= new Hartree_CG<pb::Laph6<POTDTYPE>>(myGrid, bc_);
break;
case PoissonFDtype::h8:
poisson_solver_
= new Hartree_CG<pb::Laph8<POTDTYPE>>(myGrid, bc_);
break;
case PoissonFDtype::h4MP:
poisson_solver_
= new Hartree_CG<pb::Laph4MP<POTDTYPE>>(myGrid, bc_);
break;
default:
(*MPIdata::sout) << "PCG Electrostatic, Undefined option: "
<< static_cast<int>(lap_type) << std::endl;
}
}
}
// create Poisson solver
poisson_solver_ = PoissonSolverFactory::create(
myGrid, lap_type, bcPoisson, screening_const);

grhoc_ = nullptr;
diel_flag_ = false;
Expand Down Expand Up @@ -244,73 +136,8 @@ void Electrostatic::setupPB(
ngpts, origin, cell, static_cast<int>(laptype_), true, myPEenv);
if (poisson_solver_ != nullptr) delete poisson_solver_;

Control& ct = *(Control::instance());
if (ct.MGPoissonSolver()) // use MG for Poisson Solver
{
switch (laptype_)
{
case PoissonFDtype::h4M:
poisson_solver_ = new PBdiel<pb::PBh4M<POTDTYPE>>(
*pbGrid_, bc_, e0, rho0, drho0);
break;
case PoissonFDtype::h2:
poisson_solver_ = new PBdiel<pb::PBh2<POTDTYPE>>(
*pbGrid_, bc_, e0, rho0, drho0);
break;
case PoissonFDtype::h4:
poisson_solver_ = new PBdiel<pb::PBh4<POTDTYPE>>(
*pbGrid_, bc_, e0, rho0, drho0);
break;
case PoissonFDtype::h6:
poisson_solver_ = new PBdiel<pb::PBh6<POTDTYPE>>(
*pbGrid_, bc_, e0, rho0, drho0);
break;
case PoissonFDtype::h8:
poisson_solver_ = new PBdiel<pb::PBh8<POTDTYPE>>(
*pbGrid_, bc_, e0, rho0, drho0);
break;
case PoissonFDtype::h4MP:
poisson_solver_ = new PBdiel<pb::PBh4MP<POTDTYPE>>(
*pbGrid_, bc_, e0, rho0, drho0);
break;
default:
(*MPIdata::sout)
<< "Electrostatic, Undefined option" << std::endl;
}
}
else // use PCG for Poisson Solver
{
switch (laptype_)
{
case PoissonFDtype::h4M:
poisson_solver_ = new PBdiel_CG<pb::PBh4M<POTDTYPE>>(
*pbGrid_, bc_, e0, rho0, drho0);
break;
case PoissonFDtype::h2:
poisson_solver_ = new PBdiel_CG<pb::PBh2<POTDTYPE>>(
*pbGrid_, bc_, e0, rho0, drho0);
break;
case PoissonFDtype::h4:
poisson_solver_ = new PBdiel_CG<pb::PBh4<POTDTYPE>>(
*pbGrid_, bc_, e0, rho0, drho0);
break;
case PoissonFDtype::h6:
poisson_solver_ = new PBdiel_CG<pb::PBh6<POTDTYPE>>(
*pbGrid_, bc_, e0, rho0, drho0);
break;
case PoissonFDtype::h8:
poisson_solver_ = new PBdiel_CG<pb::PBh8<POTDTYPE>>(
*pbGrid_, bc_, e0, rho0, drho0);
break;
case PoissonFDtype::h4MP:
poisson_solver_ = new PBdiel_CG<pb::PBh4MP<POTDTYPE>>(
*pbGrid_, bc_, e0, rho0, drho0);
break;
default:
(*MPIdata::sout)
<< "Electrostatic, Undefined option" << std::endl;
}
}
poisson_solver_ = PoissonSolverFactory::createDiel(
*pbGrid_, laptype_, bc_, e0, rho0, drho0);

if (grhoc_ != nullptr)
{
Expand All @@ -330,6 +157,7 @@ void Electrostatic::setupPB(
poisson_solver_->set_vh(gf_vh);
}

// This function is only useful for Hartree problem with dielectric continuum
void Electrostatic::fillFuncAroundIons(const Ions& ions)
{
assert(grhod_ != nullptr);
Expand All @@ -352,7 +180,6 @@ void Electrostatic::fillFuncAroundIons(const Ions& ions)
std::vector<Ion*>::const_iterator ion = rc_ions.begin();
while (ion != rc_ions.end())
{

double rc = (*ion)->getRC();
// Special case: silicon
if ((*ion)->isMass28()) rc = 2.0;
Expand All @@ -373,43 +200,32 @@ void Electrostatic::fillFuncAroundIons(const Ions& ions)
#endif
for (unsigned int ix = 0; ix < pbGrid_->dim(0); ix++)
{

xc[1] = pbGrid_->start(1);
const int ix1 = (ix + shift) * incx;

for (unsigned int iy = 0; iy < pbGrid_->dim(1); iy++)
{

xc[2] = pbGrid_->start(2);
const int iy1 = ix1 + (iy + shift) * incy;

for (unsigned int iz = 0; iz < pbGrid_->dim(2); iz++)
{

const double r = (*ion)->minimage(xc, lattice, bc_);

if (r < rc)
{
const double alpha = 0.2 * (1. + cos(r * pi_rc));

const int iz1 = iy1 + iz + shift;
const int iz1 = iy1 + iz + shift;
vv[iz1] += alpha;
}

xc[2] += pbGrid_->hgrid(2);
}

xc[1] += pbGrid_->hgrid(1);

} // end for iy

xc[0] += pbGrid_->hgrid(0);

} // end for ix
}

ion++;

} // end loop on list of ions

return;
Expand Down
1 change: 1 addition & 0 deletions src/Electrostatic.h
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -13,6 +13,7 @@
#include "Control.h"
#include "GridFunc.h"
#include "Poisson.h"
#include "PoissonSolverFactory.h"
#include "Rho.h"
#include "Timer.h"

Expand Down
Loading