Getting and building QMCPACK

Subversion checkout with

command will create a directory qmcpack (topdir) which contains

 
- qmcpack
   - CMakeLists.txt 
   - src  
     - CMakeLists.txt 
         - dir1
           - CMakeLists.txt
         - dir2
           - CMakeLists.txt
         ....
   - CMake 
     - cmake files to manage external libraries
   - config
     - toolchain files for selected systems 
   - docs 
   - utils
   - build 

• src : directory for the source
• CMake : directory with cmake files for external package and compiler
• config : directory with toolchain files for tested systems
• docs : directory with doxygen files
• utils : directory with utility scripts
• build : empty directory for a build

Prerequisites

• C/C++ compilers
• cmake, build utility, http://www.cmake.org
• blas/lapack, numerical library, use platform-optimized libraries
• libxml2, XML parser, http://xmlsoft.org/
• hdf5, portable I/O library, http://www.hdfgroup.org/HDF5/
• boost, peer-reviewed portable C++ source libraries, http://www.boost.org

Optional but required to perform electronic structure calculations

• einspline, 3D bspline library, http://einspline.sourceforge.net/
• fftw, FFT library, http://www.fftw.org/

Compilers (recommended by the developers)

Build with cmake

Once the code is downloaded to qmcpack directory,

If everything goes well, then you should see qmcpack/build/bin/qmcapp.

Theoretically speaking, QMCPACK can be used on any UNIX/LINUX machine with recent GNU C/C++ compilers. But, new users are likely to encounter many problems. Follow the instuctions in CMakeExplained.

External libraries

In order to install QMCPACK, users have to install several required packages. These packages are included in standard Linux/cygwin distributions or can be downloaded by following the links. If these libraries are installed in standard directories, /usr /usr/local and /sw (Mac), no action is necessary. Alternatively, environment variables XYZ_HOME should be set. Here, XYZ stands for the name of package; the build utility can locate the libraries and use them.

With few exceptions, the build utility cmake will look for XYZ_HOME/include for the header files and XYZ_HOME/lib for the library files. When multiple environment variables apply to a library, e.g., blas/lapack, the library is searched according to the listed order.

Name	Category	Environment variables	Comments
cmake	utility		source and binary distribution on multiple platforms
blas/lapack	Numerical library	MKL_HOME, LAPACK, ATLAS	Alternatives: vendor-provided blas, e.g., ESSL
hdf5	I/O	HDF5_HOME, HDF_HOME	source and binary distribution on multiple platforms
libxml2	I/O	LIBXML2_HOME	Standard library for Linux distributions
boost	C++ standard libraries	BOOST_HOME	Using only the header files. No need to compile anything. Simply download and unpack the package.
einspline	c library for 3D bspline	EINSPLINE_HOME	Download source at http://sourceforge.net/projects/einspline/
fftw	c library for FFT	FFTW_HOME	http://www.fftw.org/

On many HPC centers, these packages are managed by utilities like module and softenv. Consult the documentations on each site.

Utilities

These features are distributed with the source code but not enabled by default. Modify src/CMakeList.txt to build them.

• SQD: package to perform HF calculations in a spherical potential

  SUBDIRS(SQD)

• Utilities to convert output files of the Gaussian-based code for QMCPACK in src/QMCTools

 SET(BUILD_QMCTOOLS 1 CACHE BOOL "Build tools for QMCPACK")