Skip to content

Commit

Permalink
Modified analysis folder
Browse files Browse the repository at this point in the history
  • Loading branch information
Avirup Sircar committed Aug 28, 2024
1 parent 5749afe commit 241f29b
Show file tree
Hide file tree
Showing 27 changed files with 2,702 additions and 239 deletions.
38 changes: 38 additions & 0 deletions analysis/classicalEnrichmentComparison/Be1s2s.xml

Large diffs are not rendered by default.

1 change: 1 addition & 0 deletions analysis/classicalEnrichmentComparison/Be1s2s_Atom.in
Original file line number Diff line number Diff line change
@@ -0,0 +1 @@
Be1s2s 4 0. 0. 0.
Original file line number Diff line number Diff line change
@@ -0,0 +1,22 @@
cmake_minimum_required(VERSION 3.20)
project(poisson_problem_comprison)
set(CMAKE_CXX_STANDARD 17)
set(CMAKE_CXX_STANDARD_REQUIRED ON)

set(MAIN_PROJECT_DIR $ENV{DFTEFE_PATH})
message(${MAIN_PROJECT_DIR})

include_directories(${MAIN_PROJECT_DIR}/src)
add_subdirectory(${MAIN_PROJECT_DIR}/src/utils ${MAIN_PROJECT_DIR}/test/basis/lib/buildUtils)
add_subdirectory(${MAIN_PROJECT_DIR}/src/basis ${MAIN_PROJECT_DIR}/test/basis/lib/buildBasis)
add_subdirectory(${MAIN_PROJECT_DIR}/src/atoms ${MAIN_PROJECT_DIR}/test/basis/lib/buildAtoms)
add_subdirectory(${MAIN_PROJECT_DIR}/src/quadrature ${MAIN_PROJECT_DIR}/test/basis/lib/buildQuadrature)
add_subdirectory(${MAIN_PROJECT_DIR}/src/linearAlgebra ${MAIN_PROJECT_DIR}/test/linearAlgebra/lib/buildLinearAlgebra)
add_subdirectory(${MAIN_PROJECT_DIR}/src/electrostatics ${MAIN_PROJECT_DIR}/test/electrostatics/lib/electrostatics)
add_subdirectory(${MAIN_PROJECT_DIR}/src/ksdft ${MAIN_PROJECT_DIR}/test/ksdft/lib/ksdft)

if(ENABLE_MPI)
add_compile_definitions(DFTEFE_WITH_MPI)
add_executable(TestKohnShamDft ${MAIN_PROJECT_DIR}/analysis/classicalEnrichmentComparison/Forces/KSDFTClassical/TestKohnShamDft.cpp)
target_link_libraries(TestKohnShamDft PUBLIC dft-efe-basis dft-efe-electrostatics dft-efe-ksdft dft-efe-utils dft-efe-quadrature dft-efe-linalg dft-efe-atoms)
endif()
Loading

0 comments on commit 241f29b

Please sign in to comment.