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[WIP] explicit Fortran interface to libcint #124

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41698b1
module with c interfaces
JorgeG94 Nov 28, 2025
1630c06
fortran
JorgeG94 Nov 28, 2025
ad94e74
updates to readmes and cmake to build tings
JorgeG94 Nov 28, 2025
f09c62e
some review comments
JorgeG94 Nov 28, 2025
440bb29
mplicit saves whoops
JorgeG94 Nov 30, 2025
deaa9b2
add spinors to te interface and the high level one
JorgeG94 Nov 30, 2025
d533c81
editing docs and cmake
JorgeG94 Nov 30, 2025
ef51512
forgot to push file
JorgeG94 Nov 30, 2025
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1 change: 1 addition & 0 deletions .gitignore
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Original file line number Diff line number Diff line change
Expand Up @@ -6,3 +6,4 @@ CMakeCache.txt
CMakeFiles
Makefile
cmake_install.cmake
build/*
33 changes: 31 additions & 2 deletions CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -135,6 +135,7 @@ endif()
option(WITH_FORTRAN "Fortran interface" on)
if(WITH_FORTRAN)
add_definitions(-DWITH_FORTRAN)
enable_language(Fortran)
message("Enable Fortran interface")
else()
message("Exclude Fortran interface")
Expand All @@ -149,7 +150,7 @@ else()
endif(WITH_CINT2_INTERFACE)

option(BUILD_SHARED_LIBS "build shared libraries" 1)
option(ENABLE_EXAMPLE "build examples" 0)
option(ENABLE_EXAMPLE "build examples" 1)
option(ENABLE_TEST "build tests" 0)
option(ENABLE_STATIC "Enforce static library build" 0)
if(QUICK_TEST)
Expand Down Expand Up @@ -187,14 +188,42 @@ if(QUADMATH_FOUND)
endif()
target_link_libraries(cint "-lm")

# Fortran interface modules
if(WITH_FORTRAN)
add_library(cint_fortran OBJECT
${PROJECT_SOURCE_DIR}/include/libcint_interface.f90
${PROJECT_SOURCE_DIR}/include/libcint_fortran.f90)
target_link_libraries(cint_fortran PUBLIC cint)
set_target_properties(cint_fortran PROPERTIES
Fortran_MODULE_DIRECTORY ${PROJECT_BINARY_DIR}/include)
target_include_directories(cint_fortran PUBLIC
$<BUILD_INTERFACE:${PROJECT_BINARY_DIR}/include>
$<INSTALL_INTERFACE:${CMAKE_INSTALL_INCLUDEDIR}>)
endif()



install(TARGETS cint COMPONENT "lib")
install(FILES ${CintHeaders} DESTINATION ${CMAKE_INSTALL_INCLUDEDIR} COMPONENT "dev")

if(WITH_FORTRAN)
# Install Fortran source files
install(FILES
${PROJECT_SOURCE_DIR}/include/libcint_interface.f90
${PROJECT_SOURCE_DIR}/include/libcint_fortran.f90
DESTINATION ${CMAKE_INSTALL_INCLUDEDIR} COMPONENT "dev")
# Install Fortran module files (.mod)
install(DIRECTORY ${PROJECT_BINARY_DIR}/include/
DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}
COMPONENT "dev"
FILES_MATCHING PATTERN "*.mod")
endif()


if(ENABLE_EXAMPLE)
enable_language(Fortran)
if(NOT WITH_FORTRAN)
enable_language(Fortran)
endif()
find_package(OpenMP)
if(OPENMP_FOUND)
set(HAVE_OPENMP 1)
Expand Down
61 changes: 50 additions & 11 deletions examples/CMakeLists.txt
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Original file line number Diff line number Diff line change
@@ -1,18 +1,14 @@
add_executable(cartesian_c c_call_cartesian.c )
add_executable(spheric_c c_call_spheric.c )
add_executable(spinor_c c_call_spinor.c )
add_executable(cartesian_f fortran_call_cartesian.F90)
add_executable(spheric_f fortran_call_spheric.F90 )
add_executable(spinor_f fortran_call_spinor.F90 )
add_executable(time_c2h6 time_c2h6.c )
add_executable(time_c60 time_c60.c )
# C examples
add_executable(cartesian_c c_call_cartesian.c)
add_executable(spheric_c c_call_spheric.c)
add_executable(spinor_c c_call_spinor.c)
add_executable(time_c2h6 time_c2h6.c)
add_executable(time_c60 time_c60.c)

target_link_libraries(cartesian_c cint m)
target_link_libraries(spheric_c cint m)
target_link_libraries(spinor_c cint m)
target_link_libraries(cartesian_f cint m)
target_link_libraries(spheric_f cint m)
target_link_libraries(spinor_f cint m)

target_link_libraries(time_c2h6 cint m)
target_link_libraries(time_c60 cint m)

Expand All @@ -23,3 +19,46 @@ set_target_properties(time_c60 PROPERTIES
COMPILE_FLAGS ${OpenMP_C_FLAGS}
LINK_FLAGS ${OpenMP_C_FLAGS})

if(WITH_FORTRAN)

add_executable(cartesian_f fortran/fortran_call_cartesian.F90)
add_executable(spheric_f fortran/fortran_call_spheric.F90)
add_executable(spinor_f fortran/fortran_call_spinor.F90)

add_executable(modern_cartesian_f fortran/fortran_modern_cartesian.F90)
add_executable(modern_spheric_f fortran/fortran_modern_spheric.F90)
add_executable(modern_spinor_f fortran/fortran_modern_spinor.F90)

add_executable(pure_fortran_f fortran/fortran_pure_example.F90)

add_executable(time_c2h6_f fortran/fortran_time_c2h6.F90)
add_executable(time_c2h6_pure_f fortran/fortran_time_c2h6_pure.F90)

target_link_libraries(cartesian_f cint m)
target_link_libraries(spheric_f cint m)
target_link_libraries(spinor_f cint m)

target_link_libraries(modern_cartesian_f cint_fortran cint m)
target_link_libraries(modern_spheric_f cint_fortran cint m)
target_link_libraries(modern_spinor_f cint_fortran cint m)
target_link_libraries(pure_fortran_f cint_fortran cint m)
target_link_libraries(time_c2h6_f cint_fortran cint m)
target_link_libraries(time_c2h6_pure_f cint_fortran cint m)

# Set module directory for Fortran examples
target_include_directories(modern_cartesian_f PRIVATE ${PROJECT_BINARY_DIR}/include)
target_include_directories(modern_spheric_f PRIVATE ${PROJECT_BINARY_DIR}/include)
target_include_directories(modern_spinor_f PRIVATE ${PROJECT_BINARY_DIR}/include)
target_include_directories(pure_fortran_f PRIVATE ${PROJECT_BINARY_DIR}/include)
target_include_directories(time_c2h6_f PRIVATE ${PROJECT_BINARY_DIR}/include)
target_include_directories(time_c2h6_pure_f PRIVATE ${PROJECT_BINARY_DIR}/include)

set_target_properties(time_c2h6_f PROPERTIES
COMPILE_FLAGS ${OpenMP_C_FLAGS}
LINK_FLAGS ${OpenMP_C_FLAGS})

set_target_properties(time_c2h6_pure_f PROPERTIES
COMPILE_FLAGS ${OpenMP_C_FLAGS}
LINK_FLAGS ${OpenMP_C_FLAGS})

endif()
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