From 688fe8a72215dbe7ced76f136dfb867344a09d00 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 29 Sep 2009 13:42:56 +0200 Subject: [PATCH] Preparation for SourceForge --- LICENSE | 293 ++++++++++++++++-- README | 48 +++ Makefile => src/Makefile | 0 Util.irp.f => src/Util.irp.f | 0 ao.irp.f => src/ao.irp.f | 0 .../ao_axis_point.irp.f | 0 .../ao_full_point.irp.f | 0 .../ao_oneD_point.irp.f | 0 constants.F => src/constants.F | 0 debug_eplf.irp.f => src/debug_eplf.irp.f | 0 density.irp.f => src/density.irp.f | 0 electrons.irp.f => src/electrons.irp.f | 0 eplf_hf.irp.f => src/eplf.irp.f | 3 +- eplf.irp.f => src/eplf_function.irp.f | 0 eplf_grid.irp.f => src/eplf_grid.irp.f | 0 src/file.irp.f | 24 ++ src/finish.irp.f | 37 +++ info.irp.f => src/info.irp.f | 0 mo.irp.f => src/mo.irp.f | 0 mo_point.irp.f => src/mo_point.irp.f | 0 mpi.irp.f => src/mpi.irp.f | 11 + nuclei.irp.f => src/nuclei.irp.f | 0 overlap.irp.f => src/overlap.irp.f | 0 point.irp.f => src/point.irp.f | 0 test_1d.irp.f => src/test_1d.irp.f | 0 types.F => src/types.F | 0 26 files changed, 394 insertions(+), 22 deletions(-) rename Makefile => src/Makefile (100%) rename Util.irp.f => src/Util.irp.f (100%) rename ao.irp.f => src/ao.irp.f (100%) rename ao_axis_point.irp.f => src/ao_axis_point.irp.f (100%) rename ao_full_point.irp.f => src/ao_full_point.irp.f (100%) rename ao_oneD_point.irp.f => src/ao_oneD_point.irp.f (100%) rename constants.F => src/constants.F (100%) rename debug_eplf.irp.f => src/debug_eplf.irp.f (100%) rename density.irp.f => src/density.irp.f (100%) rename electrons.irp.f => src/electrons.irp.f (100%) rename eplf_hf.irp.f => src/eplf.irp.f (72%) rename eplf.irp.f => src/eplf_function.irp.f (100%) rename eplf_grid.irp.f => src/eplf_grid.irp.f (100%) create mode 100644 src/file.irp.f create mode 100644 src/finish.irp.f rename info.irp.f => src/info.irp.f (100%) rename mo.irp.f => src/mo.irp.f (100%) rename mo_point.irp.f => src/mo_point.irp.f (100%) rename mpi.irp.f => src/mpi.irp.f (85%) rename nuclei.irp.f => src/nuclei.irp.f (100%) rename overlap.irp.f => src/overlap.irp.f (100%) rename point.irp.f => src/point.irp.f (100%) rename test_1d.irp.f => src/test_1d.irp.f (100%) rename types.F => src/types.F (100%) diff --git a/LICENSE b/LICENSE index d753130..63bb6f7 100644 --- a/LICENSE +++ b/LICENSE @@ -1,27 +1,280 @@ -All IRPF90 requestors MUST agree to the following license agreement which -covers all versions of IRPF90 (source code and binaries). + GNU GENERAL PUBLIC LICENSE + Version 2, June 1991 -With regard to the IRP Fortran90 preprocessor IRPF90, together with its -associated utility programs, with which you have supplied me a -copy, I agree to the following conditions: + Copyright (C) 1989, 1991 Free Software Foundation, Inc., + 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA + Everyone is permitted to copy and distribute verbatim copies + of this license document, but changing it is not allowed. - 1. I will not supply a copy of the code to anyone outside my institution or -corporation for any reason whatsoever. Instead, I will refer any requests for -copies of the program to Anthony Scemama at CNRS. This in no way limits my making of -copies of the code for backup purposes, or for running on more than one -computer system at my institution or home. + Preamble - 2. I understand that copyright or ownership rights to IRPF90 are retained by -Anthony Scemama and CNRS to the IRPF90 package. I will not incorporate any part -of IRPF90 into any other program system, either for sale or for non-profit -distribution, without written permission from Anthony Scemama and CNRS, + The licenses for most software are designed to take away your +freedom to share and change it. By contrast, the GNU General Public +License is intended to guarantee your freedom to share and change free +software--to make sure the software is free for all its users. This +General Public License applies to most of the Free Software +Foundation's software and to any other program whose authors commit to +using it. (Some other Free Software Foundation software is covered by +the GNU Lesser General Public License instead.) You can apply it to +your programs, too. - 3. I understand that no large program such as IRPF90 can be considered to be -bug free, and accordingly Anthony Scemama and the CNRS supplies the IRPF90 software on an "as is" -basis, with no additional responsibility or liability, + When we speak of free software, we are referring to freedom, not +price. Our General Public Licenses are designed to make sure that you +have the freedom to distribute copies of free software (and charge for +this service if you wish), that you receive source code or can get it +if you want it, that you can change the software or use pieces of it +in new free programs; and that you know you can do these things. - 4. This license is considered a "Research Group" license. Thus anyone -directly associated with your research group is covered by the license and may -share your copy of IRPF90 on all of your group's computer resources. + To protect your rights, we need to make restrictions that forbid +anyone to deny you these rights or to ask you to surrender the rights. +These restrictions translate to certain responsibilities for you if you +distribute copies of the software, or if you modify it. + For example, if you distribute copies of such a program, whether +gratis or for a fee, you must give the recipients all the rights that +you have. You must make sure that they, too, receive or can get the +source code. And you must show them these terms so they know their +rights. + We protect your rights with two steps: (1) copyright the software, and +(2) offer you this license which gives you legal permission to copy, +distribute and/or modify the software. + + Also, for each author's protection and ours, we want to make certain +that everyone understands that there is no warranty for this free +software. If the software is modified by someone else and passed on, we +want its recipients to know that what they have is not the original, so +that any problems introduced by others will not reflect on the original +authors' reputations. + + Finally, any free program is threatened constantly by software +patents. We wish to avoid the danger that redistributors of a free +program will individually obtain patent licenses, in effect making the +program proprietary. To prevent this, we have made it clear that any +patent must be licensed for everyone's free use or not licensed at all. + + The precise terms and conditions for copying, distribution and +modification follow. + + GNU GENERAL PUBLIC LICENSE + TERMS AND CONDITIONS FOR COPYING, DISTRIBUTION AND MODIFICATION + + 0. This License applies to any program or other work which contains +a notice placed by the copyright holder saying it may be distributed +under the terms of this General Public License. The "Program", below, +refers to any such program or work, and a "work based on the Program" +means either the Program or any derivative work under copyright law: +that is to say, a work containing the Program or a portion of it, +either verbatim or with modifications and/or translated into another +language. (Hereinafter, translation is included without limitation in +the term "modification".) Each licensee is addressed as "you". + +Activities other than copying, distribution and modification are not +covered by this License; they are outside its scope. The act of +running the Program is not restricted, and the output from the Program +is covered only if its contents constitute a work based on the +Program (independent of having been made by running the Program). +Whether that is true depends on what the Program does. + + 1. You may copy and distribute verbatim copies of the Program's +source code as you receive it, in any medium, provided that you +conspicuously and appropriately publish on each copy an appropriate +copyright notice and disclaimer of warranty; keep intact all the +notices that refer to this License and to the absence of any warranty; +and give any other recipients of the Program a copy of this License +along with the Program. + +You may charge a fee for the physical act of transferring a copy, and +you may at your option offer warranty protection in exchange for a fee. + + 2. You may modify your copy or copies of the Program or any portion +of it, thus forming a work based on the Program, and copy and +distribute such modifications or work under the terms of Section 1 +above, provided that you also meet all of these conditions: + + a) You must cause the modified files to carry prominent notices + stating that you changed the files and the date of any change. + + b) You must cause any work that you distribute or publish, that in + whole or in part contains or is derived from the Program or any + part thereof, to be licensed as a whole at no charge to all third + parties under the terms of this License. + + c) If the modified program normally reads commands interactively + when run, you must cause it, when started running for such + interactive use in the most ordinary way, to print or display an + announcement including an appropriate copyright notice and a + notice that there is no warranty (or else, saying that you provide + a warranty) and that users may redistribute the program under + these conditions, and telling the user how to view a copy of this + License. (Exception: if the Program itself is interactive but + does not normally print such an announcement, your work based on + the Program is not required to print an announcement.) + +These requirements apply to the modified work as a whole. If +identifiable sections of that work are not derived from the Program, +and can be reasonably considered independent and separate works in +themselves, then this License, and its terms, do not apply to those +sections when you distribute them as separate works. But when you +distribute the same sections as part of a whole which is a work based +on the Program, the distribution of the whole must be on the terms of +this License, whose permissions for other licensees extend to the +entire whole, and thus to each and every part regardless of who wrote it. + +Thus, it is not the intent of this section to claim rights or contest +your rights to work written entirely by you; rather, the intent is to +exercise the right to control the distribution of derivative or +collective works based on the Program. + +In addition, mere aggregation of another work not based on the Program +with the Program (or with a work based on the Program) on a volume of +a storage or distribution medium does not bring the other work under +the scope of this License. + + 3. You may copy and distribute the Program (or a work based on it, +under Section 2) in object code or executable form under the terms of +Sections 1 and 2 above provided that you also do one of the following: + + a) Accompany it with the complete corresponding machine-readable + source code, which must be distributed under the terms of Sections + 1 and 2 above on a medium customarily used for software interchange; or, + + b) Accompany it with a written offer, valid for at least three + years, to give any third party, for a charge no more than your + cost of physically performing source distribution, a complete + machine-readable copy of the corresponding source code, to be + distributed under the terms of Sections 1 and 2 above on a medium + customarily used for software interchange; or, + + c) Accompany it with the information you received as to the offer + to distribute corresponding source code. (This alternative is + allowed only for noncommercial distribution and only if you + received the program in object code or executable form with such + an offer, in accord with Subsection b above.) + +The source code for a work means the preferred form of the work for +making modifications to it. For an executable work, complete source +code means all the source code for all modules it contains, plus any +associated interface definition files, plus the scripts used to +control compilation and installation of the executable. However, as a +special exception, the source code distributed need not include +anything that is normally distributed (in either source or binary +form) with the major components (compiler, kernel, and so on) of the +operating system on which the executable runs, unless that component +itself accompanies the executable. + +If distribution of executable or object code is made by offering +access to copy from a designated place, then offering equivalent +access to copy the source code from the same place counts as +distribution of the source code, even though third parties are not +compelled to copy the source along with the object code. + + 4. You may not copy, modify, sublicense, or distribute the Program +except as expressly provided under this License. Any attempt +otherwise to copy, modify, sublicense or distribute the Program is +void, and will automatically terminate your rights under this License. +However, parties who have received copies, or rights, from you under +this License will not have their licenses terminated so long as such +parties remain in full compliance. + + 5. You are not required to accept this License, since you have not +signed it. However, nothing else grants you permission to modify or +distribute the Program or its derivative works. These actions are +prohibited by law if you do not accept this License. Therefore, by +modifying or distributing the Program (or any work based on the +Program), you indicate your acceptance of this License to do so, and +all its terms and conditions for copying, distributing or modifying +the Program or works based on it. + + 6. Each time you redistribute the Program (or any work based on the +Program), the recipient automatically receives a license from the +original licensor to copy, distribute or modify the Program subject to +these terms and conditions. You may not impose any further +restrictions on the recipients' exercise of the rights granted herein. +You are not responsible for enforcing compliance by third parties to +this License. + + 7. If, as a consequence of a court judgment or allegation of patent +infringement or for any other reason (not limited to patent issues), +conditions are imposed on you (whether by court order, agreement or +otherwise) that contradict the conditions of this License, they do not +excuse you from the conditions of this License. If you cannot +distribute so as to satisfy simultaneously your obligations under this +License and any other pertinent obligations, then as a consequence you +may not distribute the Program at all. For example, if a patent +license would not permit royalty-free redistribution of the Program by +all those who receive copies directly or indirectly through you, then +the only way you could satisfy both it and this License would be to +refrain entirely from distribution of the Program. + +If any portion of this section is held invalid or unenforceable under +any particular circumstance, the balance of the section is intended to +apply and the section as a whole is intended to apply in other +circumstances. + +It is not the purpose of this section to induce you to infringe any +patents or other property right claims or to contest validity of any +such claims; this section has the sole purpose of protecting the +integrity of the free software distribution system, which is +implemented by public license practices. Many people have made +generous contributions to the wide range of software distributed +through that system in reliance on consistent application of that +system; it is up to the author/donor to decide if he or she is willing +to distribute software through any other system and a licensee cannot +impose that choice. + +This section is intended to make thoroughly clear what is believed to +be a consequence of the rest of this License. + + 8. If the distribution and/or use of the Program is restricted in +certain countries either by patents or by copyrighted interfaces, the +original copyright holder who places the Program under this License +may add an explicit geographical distribution limitation excluding +those countries, so that distribution is permitted only in or among +countries not thus excluded. In such case, this License incorporates +the limitation as if written in the body of this License. + + 9. The Free Software Foundation may publish revised and/or new versions +of the General Public License from time to time. Such new versions will +be similar in spirit to the present version, but may differ in detail to +address new problems or concerns. + +Each version is given a distinguishing version number. If the Program +specifies a version number of this License which applies to it and "any +later version", you have the option of following the terms and conditions +either of that version or of any later version published by the Free +Software Foundation. If the Program does not specify a version number of +this License, you may choose any version ever published by the Free Software +Foundation. + + 10. If you wish to incorporate parts of the Program into other free +programs whose distribution conditions are different, write to the author +to ask for permission. For software which is copyrighted by the Free +Software Foundation, write to the Free Software Foundation; we sometimes +make exceptions for this. Our decision will be guided by the two goals +of preserving the free status of all derivatives of our free software and +of promoting the sharing and reuse of software generally. + + NO WARRANTY + + 11. BECAUSE THE PROGRAM IS LICENSED FREE OF CHARGE, THERE IS NO WARRANTY +FOR THE PROGRAM, TO THE EXTENT PERMITTED BY APPLICABLE LAW. EXCEPT WHEN +OTHERWISE STATED IN WRITING THE COPYRIGHT HOLDERS AND/OR OTHER PARTIES +PROVIDE THE PROGRAM "AS IS" WITHOUT WARRANTY OF ANY KIND, EITHER EXPRESSED +OR IMPLIED, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF +MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE. THE ENTIRE RISK AS +TO THE QUALITY AND PERFORMANCE OF THE PROGRAM IS WITH YOU. SHOULD THE +PROGRAM PROVE DEFECTIVE, YOU ASSUME THE COST OF ALL NECESSARY SERVICING, +REPAIR OR CORRECTION. + + 12. IN NO EVENT UNLESS REQUIRED BY APPLICABLE LAW OR AGREED TO IN WRITING +WILL ANY COPYRIGHT HOLDER, OR ANY OTHER PARTY WHO MAY MODIFY AND/OR +REDISTRIBUTE THE PROGRAM AS PERMITTED ABOVE, BE LIABLE TO YOU FOR DAMAGES, +INCLUDING ANY GENERAL, SPECIAL, INCIDENTAL OR CONSEQUENTIAL DAMAGES ARISING +OUT OF THE USE OR INABILITY TO USE THE PROGRAM (INCLUDING BUT NOT LIMITED +TO LOSS OF DATA OR DATA BEING RENDERED INACCURATE OR LOSSES SUSTAINED BY +YOU OR THIRD PARTIES OR A FAILURE OF THE PROGRAM TO OPERATE WITH ANY OTHER +PROGRAMS), EVEN IF SUCH HOLDER OR OTHER PARTY HAS BEEN ADVISED OF THE +POSSIBILITY OF SUCH DAMAGES. + + END OF TERMS AND CONDITIONS diff --git a/README b/README index e69de29..cf9815f 100644 --- a/README +++ b/README @@ -0,0 +1,48 @@ ++==============================================================================+ +| EPLF | ++==============================================================================+ + +Dependencies: +------------- + +- QCIO library : http://qcio.sourceforge.net +- resultsFile : http://resultsFile.sourceforge.net +- IRPF90 : http://irpf90.sourceforge.net +- Python > 2.3 +- Any Fortran 90 compiler (gfortran, for example) + +Installing EPLF: +------------------ + +- As the super-user, run +./eplf.install + + +Using EPLF: +------------- + + With Gaussian: + -------------- + + 1 - Add the following keywords to your Gaussian input: + # GFPRINT pop=Full 6d 10f + + 2 - Run Gaussian. You obtain an output file (x.out) + + 3 - Run the eplf_input.py script: + eplf_input.py x.out + + 4 - You now have a QCIO directory which contains the wave function data. + + 5 - Run eplf to get a cube file + + + +Web Site: +http://eplf.sourceforge.net + +Author: +Anthony Scemama, LCPQ-IRSAMC, CNRS-Universite Paul Sabatier +scemama@irsamc.ups-tlse.fr +http://sourceforge.net/userapps/mediawiki/scemama + diff --git a/Makefile b/src/Makefile similarity index 100% rename from Makefile rename to src/Makefile diff --git a/Util.irp.f b/src/Util.irp.f similarity index 100% rename from Util.irp.f rename to src/Util.irp.f diff --git a/ao.irp.f b/src/ao.irp.f similarity index 100% rename from ao.irp.f rename to src/ao.irp.f diff --git a/ao_axis_point.irp.f b/src/ao_axis_point.irp.f similarity index 100% rename from ao_axis_point.irp.f rename to src/ao_axis_point.irp.f diff --git a/ao_full_point.irp.f b/src/ao_full_point.irp.f similarity index 100% rename from ao_full_point.irp.f rename to src/ao_full_point.irp.f diff --git a/ao_oneD_point.irp.f b/src/ao_oneD_point.irp.f similarity index 100% rename from ao_oneD_point.irp.f rename to src/ao_oneD_point.irp.f diff --git a/constants.F b/src/constants.F similarity index 100% rename from constants.F rename to src/constants.F diff --git a/debug_eplf.irp.f b/src/debug_eplf.irp.f similarity index 100% rename from debug_eplf.irp.f rename to src/debug_eplf.irp.f diff --git a/density.irp.f b/src/density.irp.f similarity index 100% rename from density.irp.f rename to src/density.irp.f diff --git a/electrons.irp.f b/src/electrons.irp.f similarity index 100% rename from electrons.irp.f rename to src/electrons.irp.f diff --git a/eplf_hf.irp.f b/src/eplf.irp.f similarity index 72% rename from eplf_hf.irp.f rename to src/eplf.irp.f index a12f568..4647dbb 100644 --- a/eplf_hf.irp.f +++ b/src/eplf.irp.f @@ -1,7 +1,6 @@ -program eplf_hf +program eplf call write_grid_eplf() - call finish() end diff --git a/eplf.irp.f b/src/eplf_function.irp.f similarity index 100% rename from eplf.irp.f rename to src/eplf_function.irp.f diff --git a/eplf_grid.irp.f b/src/eplf_grid.irp.f similarity index 100% rename from eplf_grid.irp.f rename to src/eplf_grid.irp.f diff --git a/src/file.irp.f b/src/file.irp.f new file mode 100644 index 0000000..e0572cc --- /dev/null +++ b/src/file.irp.f @@ -0,0 +1,24 @@ +BEGIN_PROVIDER [ character*(128), qcio_filename ] + implicit none + BEGIN_DOC +! Name of the QCIO file + END_DOC + integer :: iargc + + IRP_IF MPI + PROVIDE mpi_rank + IRP_ENDIF + call getarg(1,qcio_filename) + if (qcio_filename /= '') then + call qcio_set_file(qcio_filename) + else + call qcio_get_filename(qcio_filename) + endif + if (.not.mpi_master) then + call qcio_set_read_only(.True.) + endif + call barrier + +END_PROVIDER + + diff --git a/src/finish.irp.f b/src/finish.irp.f new file mode 100644 index 0000000..93e5a40 --- /dev/null +++ b/src/finish.irp.f @@ -0,0 +1,37 @@ +subroutine abrt (here,message) + implicit none + IRP_IF MPI + include 'mpif.h' + IRP_ENDIF + character*(*) :: here + character*(*) :: message + if (mpi_master) then + print *, '' + print *, '-------------------------' + print *, 'Error in '//trim(here)//':' + print *, '-------------------------' + print *, trim(message)//'.' + print *, '-------------------------' + endif + + IRP_IF MPI + integer :: ierr + call mpi_abort(MPI_COMM_WORLD,0,ierr) + ASSERT (ierr == MPI_SUCCESS) + IRP_ELSE + stop 1 + IRP_ENDIF +end + +subroutine finish () + implicit none + IRP_IF MPI + include 'mpif.h' + integer :: ierr + call mpi_finalize(ierr) + if (ierr /= MPI_SUCCESS) then + call abrt(irp_here,"Unable to finalize MPI") + endif + IRP_ENDIF +end + diff --git a/info.irp.f b/src/info.irp.f similarity index 100% rename from info.irp.f rename to src/info.irp.f diff --git a/mo.irp.f b/src/mo.irp.f similarity index 100% rename from mo.irp.f rename to src/mo.irp.f diff --git a/mo_point.irp.f b/src/mo_point.irp.f similarity index 100% rename from mo_point.irp.f rename to src/mo_point.irp.f diff --git a/mpi.irp.f b/src/mpi.irp.f similarity index 85% rename from mpi.irp.f rename to src/mpi.irp.f index 2ce2edf..a7722d2 100644 --- a/mpi.irp.f +++ b/src/mpi.irp.f @@ -75,3 +75,14 @@ BEGIN_PROVIDER [ logical, mpi_master ] mpi_master = (mpi_rank == 0) END_PROVIDER +subroutine barrier() +IRP_IF MPI + include 'mpif.h' + integer :: ierr + call MPI_BARRIER(MPI_COMM_WORLD,ierr) + if (ierr /= MPI_SUCCESS) then + call abrt(irp_here,'Unable to realize MPI barrier') + endif +IRP_ENDIF +end + diff --git a/nuclei.irp.f b/src/nuclei.irp.f similarity index 100% rename from nuclei.irp.f rename to src/nuclei.irp.f diff --git a/overlap.irp.f b/src/overlap.irp.f similarity index 100% rename from overlap.irp.f rename to src/overlap.irp.f diff --git a/point.irp.f b/src/point.irp.f similarity index 100% rename from point.irp.f rename to src/point.irp.f diff --git a/test_1d.irp.f b/src/test_1d.irp.f similarity index 100% rename from test_1d.irp.f rename to src/test_1d.irp.f diff --git a/types.F b/src/types.F similarity index 100% rename from types.F rename to src/types.F