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. 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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