12019-05-29
2Susi Lehtola
3
4
5** Prerequisites **
6
7To compile ERKALE you need
8
9* CMake ( http://cmake.org ), at least version 2.6
10* The GNU Scientific Library ( http://www.gnu.org/s/gsl/ ), at least version 1.4
11* HDF5 ( http://www.hdfgroup.org/HDF5/ ), at least version 1.8
12* libint ( http://sourceforge.net/p/libint/home )
13* libxc ( http://www.tddft.org/programs/octopus/wiki/index.php/Libxc )
14* Armadillo ( http://arma.sourceforge.net/ )
15
16Naturally, you also need a decent LAPACK library installed. The use of
17an optimized library such as ATLAS, Intel MKL or AMD ACML is recommended.
18
19To compile, please use the attached script compile.sh and modify it to
20suit your needs. Note that by default the build system creates an
21OpenMP parallellized version of ERKALE. The parallellization is quite
22trivial, but should still give about 80% of speedup. If you don't want
23ERKALE to be parallellized, give the argument "-DUSE_OPENMP=OFF" to
24cmake.
25
26If you wish to create the developer documentation, you need a working
27installation of doxygen and LaTeX. The documentation can be created by
28running
29 $ doxygen
30
31** Usage **
32
33ERKALE is used in the following manner
34    $ erkale input
35
36Here "input" is a file, that contains at least the directive "Method",
37which can be either "HF" for a Hartree-Fock calculation or a
38specification of a DFT exchange-correlation functional. For example
39 Method gga_x_pbe-gga_c_pbe
40will run a calculation with PBE exchange and PBE correlation, and
41 Method hyb_gga_xc_b3lyp
42will run a B3LYP calculation.
43
44Please consult the list of supported functionals for more choices.
45
46Upon startup, ERKALE will print out the current settings, along with
47valid keywords.
48
49** Example **
50
51Here is an example input file:
52 Method HF
53 Basis aug-cc-pVTZ
54 System ethanol.xyz
55 SaveChk ethanol-hf.chk
56 LoadChk ethanol-lda.chk
57 Cholesky false
58 Direct true
59
60The first line specifies that a Hartree-Fock calculation is requested.
61
62The second line specifies that the aug-cc-pVTZ basis is to be used in
63the calculation. ERKALE searches for the basis set in the following order:
64 1. A basis set library location specified by the environmental
65 variable ERKALE_LIBRARY.
66 2. In the current directory.
67 3. In the system wide basis set library repository, which is by
68 default /usr/share/erkale/basis. The value can be changed via a
69 compile-time option (add to cmake flags), e.g.,
70 -DERKALE_SYSTEM_LIBRARY=/usr/local/share/erkale/basis.
71The .gbs extension is automatically added, if necessary.
72
73The third line states that the atoms in the system are to be read
74from the file "ethanol.xyz". The file must be in xyz format, for
75example:
76     3
77     B3LYP aug-cc-pVTZ optimized water molecule
78     O      0.000000    0.117030    0.000000
79     H      0.763404   -0.468123    0.000000
80     H     -0.763404   -0.468115    0.000000
81
82The fourth line states that the results of the calculation should be
83saved to the file erkale-hf.chk.
84
85The fifth line asks that the calculation be initialized with the
86wavefunction from the file erkale-lda.chk. The idea behind this is to
87speed up the calculation: by default a core guess is used, which
88completely ignores electron-electron repulsion. By initializing the
89calculation with a more sane starting guess (density-fitted
90density-functional theory calculation), the necessary number of
91(costly) Hartree-Fock iterations can be brought down.
92
93The sixth line turns off the use of the Cholesky decomposition for
94two-electron integrals, which is used by default.
95
96The seventh line states that two-electron (and density-fitting)
97integrals should be computed on the fly. By default, the integrals are
98tabled in memory.
99
100** Contact information **
101
102Dr Susi Lehtola
103Department of Chemistry
104University of Helsinki
105P. O. Box 55
106FI-00014 UNIVERSITY OF HELSINKI
107FINLAND
108
109susi (dot) lehtola (at) alumni (dot) helsinki (dot) fi
110