qbach

Qbox @ Chapel Hill

https://github.com/chrsshpr/qbach

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Qbox @ Chapel Hill

README

# QBACH
QB@LL at UNC Chapel Hill 

## Installing

To compile QBACH:

1. Generate the configure script (you need autoconf and automake). 

  ```
  autoreconf -i
  ```

2. Now you need to determine how to run the configure script. Since Qball depends on some non-standard libraries you might need to set some environment variables and to add some flags to tell qball where to find those libraries.

| Environment variable | Description             | Note                  |
| -------------------- |------------------------ | --------------------- |
| CC                   | C compiler              | Default is mpicc      |
| CXX                  | C++ compiler            | Default is mpic++     |
| FC                   | Fortran compiler        | Default is mpif90. Used only to detect Fortran libraries.|
| CFLAGS               | C compiler flags        |                       |
| CXXFLAGS             | C++ compiler flags      |                       |
| FCFLAGS              | Fortran compiler flags  | Used only to detect Fortran libraries.|
| LDFLAGS              | Flags to add to the linker |                    |
| LIBS                 | Extra libs add to linking  |                    |
| LIBS_BLAS            | Compilation flags to add the blas library |     |


| Flag                  | Value                          | Note                  |
|-----------------------|--------------------------------|-----------------------|
| --prefix=             | installation directory         | default is /usr/local |
| --with-fftw3-prefix=  | path where fftw3 is installed  |                       |
| --with-fftw2-prefix=  | path where fftw2 is installed  |                       |
| --with-essl-prefix=   | path where the IBM ESSL library is installed |         |
| --with-blas=          | path where the Blas library file is located  | you can also use LIBS_BLAS |
| --with-lapack=        | path where the lapack library file is located |        |
| --with-blacs=         | path where the blacs library file is located | you can also pass the location of scalapack |
| --with-scalapack=     | path where the scalapack file is located |             |
| --with-libxc-prefix=     | path where the libxc file is located |             |

  For example, for a Blue Gene/Q system, you configure script might look something like this:

  ```
  QBALLPREFIX=/usr/local/
  QBALLDEPS=$QBALLPREFIX/dependencies/
  export CC=mpixlc_r
  export CXX=mpixlcxx_r
  export FC=mpixlf95_r
  export LIBS_BLAS="-L/usr/local/tools/essl/5.1/lib/ -lesslsmpbg"
  export LDFLAGS="-qsmp=omp"
  export CFLAGS="-O3 -qsmp=omp -qarch=qp -qtune=qp"
  export CXXFLAGS="$CFLAGS -qlanglvl=extended0x"
  export FCFLAGS=$CFLAGS" -qxlf90=autodealloc -qessl -I$HOME/$xarch/fftw-3.3.4/include"
  ./configure --with-essl-prefix=/usr/local/tools/essl/5.1/ --with-xerces-prefix=$QBALLDEPS \
    --with-lapack=$QBALLDEPS/lib/liblapack.a --with-blacs=$QBALLDEPS/lib/libscalapack.a --prefix=$QBALLPREFIX
  ```

3. Run the configure script with the necessary flags:
  
  ```
  ./configure --prefix=... 
  ```

4. Now we are ready to build the code:
    
   ```
   make
   make install
   ```

Contact Erik Draeger (draeger1@llnl.gov) or Xavier Andrade
(xavier@llnl.gov) with any questions or problems.

## Running

To run Qball, one needs an input file (.i), a coordinate file (.sys)
and pseudopotential file(s) (.xml).  Input examples can be found in
the examples/ directory.

The input file can be specified either as an argument or as stdin to qball, e.g.

    srun -n 16384 qball gold.N992.i > gold.N992.out

    srun -n 64 qball < test.i > test.out

## Release

Qball is licensed under the terms of the [GPL v3 License](/COPYING).

``LLNL-CODE-635376``

Owner

Citation (CITATION.cff)

# This CITATION.cff file was generated with cffinit.
# Visit https://bit.ly/cffinit to generate yours today!

cff-version: 1.2.0
message: "If you use this software, please cite it as below."
title: "QB@CH, Qbox at Chapel Hill"
type: software
authors:
- family-names: " "
  given-names: " "
url: "https://github.com/chrsshpr/QBACH"
abstract: >-
  Qb@ll (Qbox @ Livermore Lab) code had been maintained at
  LLNL as a branch of the original/official QBox code,
  developed by Francois Gygi. Information on the Qbox code
  is found here
  http://qboxcode.org/doc/html/usage/intro.html#. Qb@ll
  development was discontinued at LLNL in order to shift the
  focus to the new GPU-enabled INQ code. Further development
  of the Qb@ll branch, particularly for the RT-TDDFT
  implementation, is currently continued at UNC Chapel Hill
  under a new branch name, Qb@ch (Qbox @ Chapel Hill)

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