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  • COPYING

    rba9f5b red6dd8  
    1 <<<<<<< HEAD
    21                    GNU GENERAL PUBLIC LICENSE
    32                       Version 3, 29 June 2007
    … …  
    1918GNU General Public License for most of our software; it applies also to
    2019any other work released this way by its authors.  You can apply it to
    21 =======
    22                     GNU GENERAL PUBLIC LICENSE
    23                        Version 2, June 1991
    24 
    25  Copyright (C) 1989, 1991 Free Software Foundation, Inc.
    26      51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA
    27  Everyone is permitted to copy and distribute verbatim copies
    28  of this license document, but changing it is not allowed.
    29 
    30                             Preamble
    31 
    32   The licenses for most software are designed to take away your
    33 freedom to share and change it.  By contrast, the GNU General Public
    34 License is intended to guarantee your freedom to share and change free
    35 software--to make sure the software is free for all its users.  This
    36 General Public License applies to most of the Free Software
    37 Foundation's software and to any other program whose authors commit to
    38 using it.  (Some other Free Software Foundation software is covered by
    39 the GNU Library General Public License instead.)  You can apply it to
    40 >>>>>>> FETCH_HEAD
    4120your programs, too.
    4221
    … …  
    4423price.  Our General Public Licenses are designed to make sure that you
    4524have the freedom to distribute copies of free software (and charge for
    46 <<<<<<< HEAD
    4725them if you wish), that you receive source code or can get it if you
    4826want it, that you can change the software or use pieces of it in new
    … …  
    644622
    645623            How to Apply These Terms to Your New Programs
    646 =======
    647 this service if you wish), that you receive source code or can get it
    648 if you want it, that you can change the software or use pieces of it
    649 in new free programs; and that you know you can do these things.
    650 
    651   To protect your rights, we need to make restrictions that forbid
    652 anyone to deny you these rights or to ask you to surrender the rights.
    653 These restrictions translate to certain responsibilities for you if you
    654 distribute copies of the software, or if you modify it.
    655 
    656   For example, if you distribute copies of such a program, whether
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    661 
    662   We protect your rights with two steps: (1) copyright the software, and
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    665 
    666   Also, for each author's protection and ours, we want to make certain
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    673   Finally, any free program is threatened constantly by software
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    679   The precise terms and conditions for copying, distribution and
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    681 
    682 
    683                     GNU GENERAL PUBLIC LICENSE
    684    TERMS AND CONDITIONS FOR COPYING, DISTRIBUTION AND MODIFICATION
    685 
    686   0. This License applies to any program or other work which contains
    687 a notice placed by the copyright holder saying it may be distributed
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    696 Activities other than copying, distribution and modification are not
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    702 
    703   1. You may copy and distribute verbatim copies of the Program's
    704 source code as you receive it, in any medium, provided that you
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    709 along with the Program.
    710 
    711 You may charge a fee for the physical act of transferring a copy, and
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    714   2. You may modify your copy or copies of the Program or any portion
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    721 
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    726 
    727     c) If the modified program normally reads commands interactively
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    737 
    738 
    739 These requirements apply to the modified work as a whole.  If
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    749 Thus, it is not the intent of this section to claim rights or contest
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    758 
    759   3. You may copy and distribute the Program (or a work based on it,
    760 under Section 2) in object code or executable form under the terms of
    761 Sections 1 and 2 above provided that you also do one of the following:
    762 
    763     a) Accompany it with the complete corresponding machine-readable
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    767     b) Accompany it with a written offer, valid for at least three
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    780 The source code for a work means the preferred form of the work for
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    796 
    797 
    798   4. You may not copy, modify, sublicense, or distribute the Program
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    815   6. Each time you redistribute the Program (or any work based on the
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    823   7. If, as a consequence of a court judgment or allegation of patent
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    852 This section is intended to make thoroughly clear what is believed to
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    855 
    856   8. If the distribution and/or use of the Program is restricted in
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    862 the limitation as if written in the body of this License.
    863 
    864   9. The Free Software Foundation may publish revised and/or new versions
    865 of the General Public License from time to time.  Such new versions will
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    869 Each version is given a distinguishing version number.  If the Program
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    873 Software Foundation.  If the Program does not specify a version number of
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    875 Foundation.
    876 
    877   10. If you wish to incorporate parts of the Program into other free
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    884 
    885                             NO WARRANTY
    886 
    887   11. BECAUSE THE PROGRAM IS LICENSED FREE OF CHARGE, THERE IS NO WARRANTY
    888 FOR THE PROGRAM, TO THE EXTENT PERMITTED BY APPLICABLE LAW.  EXCEPT WHEN
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    896 
    897   12. IN NO EVENT UNLESS REQUIRED BY APPLICABLE LAW OR AGREED TO IN WRITING
    898 WILL ANY COPYRIGHT HOLDER, OR ANY OTHER PARTY WHO MAY MODIFY AND/OR
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    904 PROGRAMS), EVEN IF SUCH HOLDER OR OTHER PARTY HAS BEEN ADVISED OF THE
    905 POSSIBILITY OF SUCH DAMAGES.
    906 
    907                      END OF TERMS AND CONDITIONS
    908 
    909 
    910             How to Apply These Terms to Your New Programs
    911 >>>>>>> FETCH_HEAD
    912624
    913625  If you develop a new program, and you want it to be of the greatest
    … …  
    917629  To do so, attach the following notices to the program.  It is safest
    918630to attach them to the start of each source file to most effectively
    919 <<<<<<< HEAD
    920631state the exclusion of warranty; and each file should have at least
    921 =======
    922 convey the exclusion of warranty; and each file should have at least
    923 >>>>>>> FETCH_HEAD
    924632the "copyright" line and a pointer to where the full notice is found.
    925633
    … …  
    927635    Copyright (C) <year>  <name of author>
    928636
    929 <<<<<<< HEAD
    930637    This program is free software: you can redistribute it and/or modify
    931638    it under the terms of the GNU General Public License as published by
    932639    the Free Software Foundation, either version 3 of the License, or
    933 =======
    934     This program is free software; you can redistribute it and/or modify
    935     it under the terms of the GNU General Public License as published by
    936     the Free Software Foundation; either version 2 of the License, or
    937 >>>>>>> FETCH_HEAD
    938640    (at your option) any later version.
    939641
    … …  
    944646
    945647    You should have received a copy of the GNU General Public License
    946 <<<<<<< HEAD
    947648    along with this program.  If not, see <http://www.gnu.org/licenses/>.
    948649
    … …  
    954655    <program>  Copyright (C) <year>  <name of author>
    955656    This program comes with ABSOLUTELY NO WARRANTY; for details type `show w'.
    956 =======
    957     along with this program; if not, write to the Free Software
    958     Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA
    959 
    960 
    961 Also add information on how to contact you by electronic and paper mail.
    962 
    963 If the program is interactive, make it output a short notice like this
    964 when it starts in an interactive mode:
    965 
    966     Gnomovision version 69, Copyright (C) year  name of author
    967     Gnomovision comes with ABSOLUTELY NO WARRANTY; for details type `show w'.
    968 >>>>>>> FETCH_HEAD
    969657    This is free software, and you are welcome to redistribute it
    970658    under certain conditions; type `show c' for details.
    971659
    972660The hypothetical commands `show w' and `show c' should show the appropriate
    973 <<<<<<< HEAD
    974661parts of the General Public License.  Of course, your program's commands
    975662might be different; for a GUI interface, you would use an "about box".
    … …  
    986673Public License instead of this License.  But first, please read
    987674<http://www.gnu.org/philosophy/why-not-lgpl.html>.
    988 =======
    989 parts of the General Public License.  Of course, the commands you use may
    990 be called something other than `show w' and `show c'; they could even be
    991 mouse-clicks or menu items--whatever suits your program.
    992 
    993 You should also get your employer (if you work as a programmer) or your
    994 school, if any, to sign a "copyright disclaimer" for the program, if
    995 necessary.  Here is a sample; alter the names:
    996 
    997   Yoyodyne, Inc., hereby disclaims all copyright interest in the program
    998   `Gnomovision' (which makes passes at compilers) written by James Hacker.
    999 
    1000   <signature of Ty Coon>, 1 April 1989
    1001   Ty Coon, President of Vice
    1002 
    1003 This General Public License does not permit incorporating your program into
    1004 proprietary programs.  If your program is a subroutine library, you may
    1005 consider it more useful to permit linking proprietary applications with the
    1006 library.  If this is what you want to do, use the GNU Library General
    1007 Public License instead of this License.
    1008 >>>>>>> FETCH_HEAD

  • ChangeLog

    rba9f5b red6dd8  
    1 18.04.2008
    2         + essential switch in structure of ESPACK. Instead of having everything
    3         relative to pcp, we now have three tantamount packages: pcp, utilities and
    4         molecuilder

  • README

    rba9f5b red6dd8  
    1 <<<<<<< HEAD
    21# Project: Molecuilder
    32#
    … …  
    76
    87... is a tool that started as a mean to edit pcp configuration files (adding/remvoing groups of atoms, measuring bond lengths and so forth) and has grown into the many-body fragmentation test base of a new method coined BOSSANOVA (Bond Order diSSection in an ANOVA (ANalysis Of VAriance) -like fashion). It spills out configuration files for each fragment and includes joining and analyzing programs, to put together the partial energies and forces of each fragment to the total energy and forces. It allows for a complete Born-Oppenheimer molecular dynamics run.
    9 =======
    10 # Project: ParallelCarParrinello
    11 # Jan Hamaekers
    12 # Frederik Heber
    13 # 2005
    14 #
    15 # File: README
    16 
    17         Electronic Structure PACKage
    18 
    19 Is a collection of mathematical-physical programs to calculate via various ab-initio methods
    20 such as density functional theory or Hartree-Fock electronic(-magnetic) properties including
    21 the molecular (Car&Parrinello) dynamics of a many electron system. Especially, the linear
    22 response of the system to a external magnetic field in a perturbation approach in terms of
    23 susceptibility and chemical shielding is implemented via the Density Functional Perturbation
    24 Theory. It was developed mainly by Jan Hamaekers (pcp) with additional code by Frederik Heber
    25 (dfpt part in pcp) and also Ralf Wildenhuis (Gauss) at the Institute for Numerical Simulation
    26 at the University of Bonn[1].
    27 
    28 
    29 >>>>>>> FETCH_HEAD
    308
    319INSTALLATION NOTES
    3210==================
    3311
    34 <<<<<<< HEAD
    3512The following packages are needed
    3613* GCC or alike
    3714* GSL (GNU Scientific Library, available at http://www.gnu.org/software/gsl)
    3815* Boost 1.4 or newer
    39 =======
    40 In general gcc or alike is needed to compile the sources, for more specific demands see the README files in the sub directory of each package part.
    41 
    42 LINKS
    43 =====
    44 [1] http://www.ins.uni-bonn.de/
    45 >>>>>>> FETCH_HEAD
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