https://github.com/mdavezac/libxc

libxc mirror
https://github.com/mdavezac/libxc

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libxc mirror

• Host: GitHub
• URL: https://github.com/mdavezac/libxc
• Owner: mdavezac
• License: lgpl-3.0
• Created: 2017-02-12T11:35:37.000Z (over 8 years ago)
• Default Branch: master
• Last Pushed: 2017-02-12T11:39:53.000Z (over 8 years ago)
• Last Synced: 2025-02-16T01:30:00.630Z (3 months ago)
• Language: C
• Size: 7.93 MB
• Stars: 0
• Watchers: 2
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README
  • Changelog: ChangeLog
  • License: COPYING
  • Authors: AUTHORS

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README

        
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,

                and libxc.m4 use by other projects linking libxc.

./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

-------------------------------------------------------------------------------

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