This is the beginning of a prototyping effort for NWChemEX's SCF code. As it currently stands this code is heavily borrowed from the example in LibInt's test directory. The goal is over the next several months to significantly rewrite it so that is feature rich, more optimized, and parallelized. I also intend to try several tensor libraries out so look for tensor library specific implementations to come.
Pulsar-SCF uses a CMake superbuild. For the most part, this means the following will be sufficient to build Pulsar-SCF:
cmake -H. -Bbuild -DCMAKE_VARIABLE1=value -DCMAKE_VARIABLE2=...
cd build && make
make install| CMake Variable | Description |
|---|---|
| CMAKE_CXX_COMPILER | The C++ compiler that will be used |
| CMAKE_CXX_FLAGS | Flags that will be passed to C++ compiler |
| CMAKE_C_COMPILER | The C compiler that will be used |
| CMAKE_C_FLAGS | Flags that will be passed to the C compiler |
| MPI_C_COMPILER | The MPI wrapper compiler for building C executables |
| MPI_CXX_COMPILER | The MPI wrapper compiler for building C++ executables |
| CMAKE_BUILD_TYPE | Debug, Release, or RelWithDebInfo |
| CMAKE_PREFIX_PATH | A list of places CMake will look for dependencies |
| CMAKE_INSTALL_PREFIX | The install directory |
By default, the only dependency of Pulsar-SCF is Pulsar-Core. If you enable additional features more dependencies may be introduced. Consult the next section for more details.
The following is a table of all optional features of Pulsar-SCF. Following the table is a more thorough description of each option.
| Option Name | Default | Description |
|---|---|---|
| ENABLE_GA | False | Should global array support be enabled? |
ENABLE_GAThis controls whether a version of the SCF is built that uses the Global Arrays. If enabled, the build will attempt to locate an existing copy of Global Arrays and if it does not find one will build one. Note, Global arrays must have been built with-fPICand--enable-cxxto work with Pulsar.
TODO: Add when automated