Compile OpenRP

Before compiling OpenRSP, you need to make sure the following programs are installed on your computer:

  1. Git,
  2. CMake (\(\ge2.8\)),
  3. C, C++ (if C++ APIs built) and/or Fortran 2003 (if Fortran APIs built) compilers,
  4. HDF 5 (\(\ge1.8\)) if it is enabled in QcMatrix library,
  5. BLAS and LAPACK libraries, and
  6. QcMatrix library.

For the time being, only CMake can be used to compile OpenRSP. In general, OpenRSP should be compiled together with the host programs. See for example the LSDalton program.

You can also compile OpenRSP alone to be familiar with how it works. But no real calculations will be performed, all the callback functions in the OpenRSP unit testing only return pre-defined data or read data from file. Let us assume that you want to compile the library in directory build, you could invoke the following commands:

mkdir build
cd build
ccmake ..

During the step ccmake, you need to set some parameters appropriately for the compilation. For instance, if you enable OPENRSP_TEST_EXECUTABLE, some executables for the test suite will be built and can run after compilation. So that you are able to check if OpenRSP has been successfully compiled. A detailed list of the parameters controlling the compilation is given in the following table:

OpenRSP CMake parameters
CMake parameters Description Default
OPENRSP_BUILD_WEB Build OpenRSP from WEB files (only useful for developers) OFF
OPENRSP_PERT_LABEL_BIT Number of bits for a perturbation label (used for perturbation free scheme) 10
OPENRSP_TEST_EXECUTABLE Build test suite as excutables (otherwise, as functions in the library) ON
OPENRSP_USER_CONTEXT Enable user context in callback functions OFF
OPENRSP_ZERO_BASED Zero-based numbering ON
QCMATRIX_HEADER_DIR Directory of header files of QcMatrix library None
QCMATRIX_LIB Name of QcMatrix library with absolute path None
QCMATRIX_MODULE_DIR Directory of Fortran modules of QcMatrix library None