/usr/share/doc/libxc1/README is in libxc1 2.0.2-1ubuntu1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 | This library implements many of the standard xc functionals in the
market. For more information, please check the manual at
http://www.tddft.org/programs/Libxc
INSTALLATION
============
To install the library, just use the standard procedure:
./configure --prefix=PATH/TO/LIBXC
make
make check
make install
INFORMATION FOR DEVELOPERS
==========================
The distribution is organized in the following way:
./
./build Fedora spec files
./m4 m4 scripts used by configure.ac
./src source files
./testsuite regression tests
Furthermore, the most important contents of the src directory are:
xc.h - main header file with all external definitions
util.h - header file with internal definitions
*f90 *.F90 xc_f.c - Fortran 90 interface
string_f.h
xc_funcs.h - automatically generated file with the list of functionals
funcs_*.c - automatically generated files with the functional definitions
functionals.c - generic interface to simplify access to the different families
lda.c gga.c mgga.c - interface to the different families of functionals
special_functions.c - implementation of a series of special functions
lda_*.c - definition of the different LDA functionals
work_lda.c - code that simplifies the implementation of LDAs
gga_*.c - definition of the different GGA functionals
work_gga_x.c - code that simplifies the implementation of exchange GGAs
work_gga_c.c - code that simplifies the implementation of some
correlation GGAs
work_gga_becke.c - code that simplifies the implementation of some
correlation GGAs
mgga_*.c - definition of the different meta-GGA functionals
work_mgga_x.c - code that simplifies the implementation of exchange meta-GGAs
work_mgga_c.c - code that simplifies the implementation of some correlation
meta-GGAs
hyb_gga_*.c - definition of the different hybrid-GGA functionals
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Notes:
*) Most functionals use the framework contained in a work_*.c file. This
simplifies tremendously the implementation of the different functionals.
The work_*.c is included in the gga_*.c through a preprocessor directive
*) Some files contain more than one functional, as similar functionals
are usually grouped together. Therefore, the best way to find where a
functional is implemented is by looking at its keyword in xc_funcs.h and
using grep to find the correct file.
*) The files where the functionals are defined are named as
family_type_name.c, where:
family - functional family (lda, gga, hyb_gga, or mgga)
type - type of functional (x, c, xc, or k)
name - name of the functional or class of functionals
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