Merged in vselfGPUSolveOption (pull request #574)

VSelf GPU parameter Approved-by: Sambit Das Approved-by: Phani Motamarri
dftfeDevelopers · Mar 16, 2024 · aabbd5a · aabbd5a
2 parents 1b324ea + de22a49
commit aabbd5a
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Showing 4 changed files with 9 additions and 2 deletions.
diff --git a/include/dftParameters.h b/include/dftParameters.h
@@ -44,6 +44,7 @@ namespace dftfe
  maxLinearSolverIterationsHelmholtz;
 
  bool poissonGPU;
+ bool vselfGPU;
  std::string modelXCInputFile;
 
  double radiusAtomBall, mixingParameter;

diff --git a/src/dft/dft.cc b/src/dft/dft.cc
@@ -2077,7 +2077,7 @@ namespace dftfe
  computing_timer.enter_subsection("Nuclear self-potential solve");
  computingTimerStandard.enter_subsection("Nuclear self-potential solve");
 #ifdef DFTFE_WITH_DEVICE
- if (d_dftParamsPtr->useDevice and false)
+ if (d_dftParamsPtr->useDevice and d_dftParamsPtr->vselfGPU)
  d_vselfBinsManager.solveVselfInBinsDevice(
  d_basisOperationsPtrElectroHost,
  d_baseDofHandlerIndexElectro,

diff --git a/src/dft/solveNSCF.cc b/src/dft/solveNSCF.cc
@@ -74,7 +74,7 @@ namespace dftfe
  computing_timer.enter_subsection("Nuclear self-potential solve");
  computingTimerStandard.enter_subsection("Nuclear self-potential solve");
 #ifdef DFTFE_WITH_DEVICE
- if (d_dftParamsPtr->useDevice and false)
+ if (d_dftParamsPtr->useDevice and d_dftParamsPtr->vselfGPU)
  d_vselfBinsManager.solveVselfInBinsDevice(
  d_basisOperationsPtrElectroHost,
  d_baseDofHandlerIndexElectro,

diff --git a/utils/dftParameters.cc b/utils/dftParameters.cc
@@ -1040,6 +1040,11 @@ namespace dftfe
  "false",
  dealii::Patterns::Bool(),
  "[Advanced] Toggle GPU MODE in Poisson solve.");
+
+ prm.declare_entry("VSELF GPU MODE",
+ "false",
+ dealii::Patterns::Bool(),
+ "[Advanced] Toggle GPU MODE in vself Poisson solve.");
  }
  prm.leave_subsection();
 
@@ -1613,6 +1618,7 @@ namespace dftfe
  maxLinearSolverIterations = prm.get_integer("MAXIMUM ITERATIONS");
  absLinearSolverTolerance = prm.get_double("TOLERANCE");
  poissonGPU = prm.get_bool("GPU MODE");
+ vselfGPU = prm.get_bool("VSELF GPU MODE");
  }
  prm.leave_subsection();