1BerkeleyGW is a GW / Bethe-Salpeter equation computer package.
2
3Documentation
4-------------
5 The user documentation is gathered in the directory
6 ~BerkeleyGW/documentation/users/
7
8
9Compilation
10-----------
11
12 We have tested the code extensively with various configurations, and support the following compilers and libraries:
13 * Operating systems: Linux, AIX, MacOS
14 * Fortran compilers (required): pgf90, ifort, gfortran, g95, openf90, sunf90, pathf90, crayftn, af90 (Absoft), nagfor, xlf90 (experimental)
15 * C compilers (required): pgcc, icc, gcc, opencc, pathcc, craycc, clang
16 * C++ compilers (required): pgCC, icpc, g++, openCC, pathCC, crayCC, clang++
17 * MPI implementation (optional): OpenMPI, MPICH1, MPICH2, MVAPICH2, Intel MPI
18 * LAPACK/BLAS implementation (required): NetLib, ATLAS, Intel MKL, ACML, Cray LibSci
19 * ScaLAPACK/BLACS implementation (required if MPI is used): NetLib, Cray LibSci, Intel MKL, AMD
20 * FFTW (required): versions 3.3.x
21
22 1. Architecture-specific Makefile-include files appropriate for various supercomputers as well as
23 for using standard Ubuntu or Macports packages are provided in the config directory. Copy or
24 link one to the top directory. Example:
25
26 cp config/stampede.tacc.utexas.edu_threaded_hdf5.mk arch.mk
27
28 2. Edit it to fit your needs. Refer to config/README for details.
29
30 3. Copy flavor_real.mk or flavor_cplx.mk to flavor.mk to set flavor.
31 Complex may always be used. Real may be used for systems that
32 have both inversion (about the origin) and time-reversal symmetry, and will be
33 faster and use less memory.
34
35 4. Stay in the root directory and run the following commands
36 to compile the various codes:
37
38 MAIN:
39 make epsilon
40 make sigma
41 make bse
42
43 MISC:
44 make plotxct
45 make nonlinearoptics
46 make meanfield
47 make visual
48
49 EVERYTHING:
50 make all All codes/packages (for selected flavor)
51 make -j all parallel build (for selected flavor)
52 make all-flavors everything, for both flavors
53 make -j all-flavors parallel build of everything, for both flavors
54 make install INSTDIR= install binaries, library, examples, testsuite into specified prefix
55
56 These commands will generate executables with extension .x in
57 the source directory and symbolic links with the same name in
58 the bin directory.
59
60 5. Test your build. See testsuite/README for more info.
61
62
63License
64-------
65 BerkeleyGW is distributed under the Berkeley Software Distribution (BSD) license.
66 For license information see "license.txt" as well as "Copyright.txt"
67
68
69Contributors
70------------
71 See the file CONTRIBUTORS for a complete list of authors.
72