Merged in forceRefactoring (pull request #686)

ForceRefactoring

Approved-by: Sambit Das

Author: knikhil1995

CMakeLists.txt

@@ -25,6 +25,12 @@ IF("${CMAKE_BUILD_TYPE}" STREQUAL "Release")
   add_compile_options("-O2")
 ENDIF()
 
+IF (USE_64BIT_INT)
+  IF ("${GPU_VENDOR}" STREQUAL "intel")
+    add_compile_options("-fno-sycl-id-queries-fit-in-int")
+  ENDIF()
+ENDIF()
+
 PROJECT(${TARGET} LANGUAGES CXX)
 IF (WITH_GPU)
     IF ("${GPU_LANG}" STREQUAL "cuda")
@@ -110,10 +116,6 @@ SET(TARGET_SRC
   ./src/dftOperator/KohnShamDFTBaseOperator.cc
   ./src/dftOperator/KohnShamDFTStandardEigenOperator.cc
   ./src/dftOperator/veffPrimeForLRDM.cc
-  ./src/force/force.cc
-  ./src/force/forceWfcContractions.cc
-  ./src/force/eshelbyTensor/eshelbyTensor.cc
-  ./src/force/eshelbyTensor/eshelbyTensorSpinPolarized.cc
   ./src/triangulation/meshMovement/meshMovement.cc
   ./src/triangulation/meshMovement/meshMovementGaussian.cc
   ./src/triangulation/meshMovement/meshMovementAffineTransform.cc
@@ -192,28 +194,10 @@ SET(TARGET_SRC
   ./src/dft/lowrankApproxScfDielectricMatrixInv.cc
   ./src/dft/lowrankApproxScfDielectricMatrixInvSpinPolarized.cc
   ./src/dft/computeOutputDensityDirectionalDerivative.cc
-  ./src/force/configurationalForceCompute/FNonlinearCoreCorrectionGammaAtomsElementalContribution.cc
-  ./src/force/configurationalForceCompute/FPSPLocalGammaAtomsElementalContribution.cc
-  ./src/force/configurationalForceCompute/FSmearedChargesGammaAtomsElementalContribution.cc
-  ./src/force/configurationalForceCompute/FnlGammaElementalContribution.cc
-  ./src/force/configurationalForceCompute/accumulateForceContributionGammaAtomsFloating.cc
-  ./src/force/configurationalForceCompute/computeFloatingAtomsForces.cc
-  ./src/force/configurationalForceCompute/configurationalForceEEshelbyFPSPFnlLinFE.cc
-  ./src/force/configurationalForceCompute/configurationalForceEselfLinFE.cc
-  ./src/force/configurationalForceCompute/gaussianGeneratorConfForceOpt.cc
-  ./src/force/configurationalStressCompute/ENonlinearCoreCorrectionContribution.cc
-  ./src/force/configurationalStressCompute/EnlStressContribution.cc
-  ./src/force/configurationalStressCompute/EPSPStressContribution.cc
-  ./src/force/configurationalStressCompute/ESmearedStressContribution.cc
-  ./src/force/configurationalStressCompute/computeStressEEshelbyEPSPEnlEk.cc
-  ./src/force/configurationalStressCompute/computeStressEself.cc
-  ./src/force/configurationalStressCompute/stress.cc
-  ./src/force/createBinObjectsForce.cc
-  ./src/force/locateAtomCoreNodesForce.cc
+  ./src/force/configurationalForce.cc
   ./utils/FEBasisOperationsKernelsInternalHost.cc
   ./utils/FEBasisOperations.cc
   ./utils/FEBasisOperationsKernels.cc
-  ./src/force/locateAtomCoreNodesForce.cc
   ./src/atom/AtomicCenteredNonLocalOperator.cc
   ./src/atom/AtomPseudoWavefunctions.cc
   ./src/atom/AtomCenteredSphericalFunctionContainer.cc
@@ -245,7 +229,6 @@ SET(DEVICE_SRC
   ./src/dft/densityFirstOrderResponseCalculatorDeviceKernels.cc
   ./src/dft/solveVselfInBinsDeviceKernels.cc
   ./src/linAlg/linearAlgebraOperationsDeviceKernels.cc
-  ./src/force/forceWfcContractionsDeviceKernels.cc
   ./utils/constraintMatrixInfoDeviceKernels.cc
   ./utils/DeviceAPICalls.cu.cc
   ./utils/BLASWrapperDevice.cc
@@ -254,6 +237,7 @@ SET(DEVICE_SRC
   ./utils/matrixFreeDeviceKernels.cc
   ./utils/FEBasisOperationsKernelsInternalDevice.cc
   ./src/atom/AtomicCenteredNonLocalOperatorKernelsDevice.cc
+  ./src/force/configurationalForceKernels.cc
   ./src/dftOperator/KohnShamHamiltonianOperatorDeviceKernels.cc
   ./src/excManager/excManagerDeviceKernels.cc
   ./src/excManager/exchangeCorrelationFunctionalEvaluatorDevice.cc  
@@ -267,7 +251,6 @@ SET(DEVICE_SRC
   ./src/dft/densityFirstOrderResponseCalculatorDeviceKernels.cc
   ./src/dft/solveVselfInBinsDeviceKernels.cc
   ./src/linAlg/linearAlgebraOperationsDeviceKernels.cc
-  ./src/force/forceWfcContractionsDeviceKernels.cc
   ./utils/constraintMatrixInfoDeviceKernels.cc
   ./utils/DeviceAPICalls.hip.cc
   ./utils/BLASWrapperDevice.cc
@@ -279,6 +262,7 @@ SET(DEVICE_SRC
   ./src/dftOperator/KohnShamHamiltonianOperatorDeviceKernels.cc
   ./src/excManager/excManagerDeviceKernels.cc
   ./src/excManager/exchangeCorrelationFunctionalEvaluatorDevice.cc
+  ./src/force/configurationalForceKernels.cc
   )
 ELSEIF ("${GPU_LANG}" STREQUAL "sycl")
 SET(DEVICE_SRC
@@ -289,7 +273,6 @@ SET(DEVICE_SRC
   ./src/dft/densityFirstOrderResponseCalculatorDeviceKernels.cc
   ./src/dft/solveVselfInBinsDeviceKernels.cc
   ./src/linAlg/linearAlgebraOperationsDeviceKernels.cc
-  ./src/force/forceWfcContractionsDeviceKernels.cc
   ./utils/constraintMatrixInfoDeviceKernels.cc
   ./utils/DeviceAPICalls.sycl.cc
   ./utils/BLASWrapperDevice.cc
@@ -301,6 +284,7 @@ SET(DEVICE_SRC
   ./src/dftOperator/KohnShamHamiltonianOperatorDeviceKernels.cc
   ./src/excManager/excManagerDeviceKernels.cc
   ./src/excManager/exchangeCorrelationFunctionalEvaluatorDevice.cc  
+  ./src/force/configurationalForceKernels.cc
   )
 
 ENDIF()
@@ -383,9 +367,6 @@ ENDIF()
 
 IF (USE_64BIT_INT)
   ADD_DEFINITIONS(-DDFTFE_WITH_64BIT_INT)
-  IF ("${GPU_VENDOR}" STREQUAL "intel")
-    add_compile_options("-fno-sycl-id-queries-fit-in-int")
-  ENDIF()
 ENDIF()
 
 #

include/AtomCenteredSphericalFunctionContainer.h

@@ -207,6 +207,8 @@ namespace dftfe
     // z-coord)
     std::vector<double> d_atomCoords;
 
+    dftfe::uInt d_locallyOwnedCells;
+
     // A vector of size = number of atoms of interest
     // the Ith atom in d_atomicNumbers has its coordinates
     // in d_atomCoords[3*I+0], d_atomCoords[3*I+1], d_atomCoords[3*I+2]