Package to solve Hartree-Fock equations for a spherical system using Numerov algorithm.
Require cmake to compile AtomicHF package.
Download at MCC Software Archive, DFT Electronic Structure section
untar the file: tar -zxvf AtomicHF-vx.y-2004MMDD.tgz
Set environment variables. Without these environment settings, cmake will use the default GNU compilers.
Find the line with COMPILER in CMakeLists.txt. Uncomment the line for the compiler of your choice. The lines starting with # are comments. The default is GNU compiler as shown below.
#COMPILER choose one of the cmake files to customize the compiler options
#If nothing is chosen, default settings by cmake will be used.
#INCLUDE(${PROJECT_CMAKE}/Intel8.cmake)
#INCLUDE(${PROJECT_CMAKE}/Intel7.cmake)
INCLUDE(${PROJECT_CMAKE}/GNUCompilers.cmake)
#INCLUDE(${PROJECT_CMAKE}/IBMCompilers.cmake)
Out-of-source compilation
Create a directory to build the library and binaries, e.g., build: mkdir build
Change to the build directory: cd build
run cmake to create Makefiles: cmake ..
make everything: make
Run it: bin/sqd input-xml