← Back to branch summary

~ubuntu-branches/ubuntu/saucy/nwchem/saucy

« back to all changes in this revision

Viewing changes to src/smd/smd-9-10-08/tool_invrt.f

  • Committer: Package Import Robot
  • Author(s): Michael Banck, Michael Banck, Daniel Leidert
  • Date: 2012-02-09 20:02:41 UTC
  • mfrom: (1.1.1)
  • Revision ID: package-import@ubuntu.com-20120209200241-jgk03qfsphal4ug2
Tags: 6.1-1
http://bugs.debian.org/632611
https://launchpad.net/bugs/791308
* New upstream release.

[ Michael Banck ]
* debian/patches/02_makefile_flags.patch: Updated.
* debian/patches/02_makefile_flags.patch: Use internal blas and lapack code.
* debian/patches/02_makefile_flags.patch: Define GCC4 for LINUX and LINUX64
  (Closes: #632611 and LP: #791308).
* debian/control (Build-Depends): Added openssh-client.
* debian/rules (USE_SCALAPACK, SCALAPACK): Removed variables (Closes:
  #654658).
* debian/rules (LIBDIR, USE_MPIF4, ARMCI_NETWORK): New variables.
* debian/TODO: New file.
* debian/control (Build-Depends): Removed libblas-dev, liblapack-dev and
  libscalapack-mpi-dev.
* debian/patches/04_show_testsuite_diff_output.patch: New patch, shows the
  diff output for failed tests.
* debian/patches/series: Adjusted.
* debian/testsuite: Optionally run all tests if "all" is passed as option.
* debian/rules: Run debian/testsuite with "all" if DEB_BUILD_OPTIONS
  contains "checkall".

[ Daniel Leidert ]
* debian/control: Used wrap-and-sort. Added Vcs-Svn and Vcs-Browser fields.
  (Priority): Moved to extra according to policy section 2.5.
  (Standards-Version): Bumped to 3.9.2.
  (Description): Fixed a typo.
* debian/watch: Added.
* debian/patches/03_hurd-i386_define_path_max.patch: Added.
  - Define MAX_PATH if not defines to fix FTBFS on hurd.
* debian/patches/series: Adjusted.

Show diffs side-by-side

added added

removed removed

Lines of Context:
src/smd/smd-9-10-08/tool_invrt.f
1
 
c
2
 
c $Id: tool_invrt.f,v 1.1 2008-10-01 22:32:32 marat Exp $
3
 
c
4
 
 
5
 
      SUBROUTINE tool_invrt(latt,rlatt,det)
6
 
      
7
 
      implicit none
8
 
 
9
 
      real*8 latt,rlatt,det
10
 
 
11
 
      dimension latt(3,3),rlatt(3,3)
12
 
      
13
 
      rlatt(1,1)=latt(2,2)*latt(3,3)-latt(3,2)*latt(2,3)
14
 
      rlatt(2,1)=latt(3,1)*latt(2,3)-latt(2,1)*latt(3,3)
15
 
      rlatt(3,1)=latt(2,1)*latt(3,2)-latt(3,1)*latt(2,2)
16
 
      rlatt(1,2)=latt(3,2)*latt(1,3)-latt(1,2)*latt(3,3)
17
 
      rlatt(2,2)=latt(1,1)*latt(3,3)-latt(3,1)*latt(1,3)
18
 
      rlatt(3,2)=latt(3,1)*latt(1,2)-latt(1,1)*latt(3,2)
19
 
      rlatt(1,3)=latt(1,2)*latt(2,3)-latt(2,2)*latt(1,3)
20
 
      rlatt(2,3)=latt(2,1)*latt(1,3)-latt(1,1)*latt(2,3)
21
 
      rlatt(3,3)=latt(1,1)*latt(2,2)-latt(2,1)*latt(1,2)
22
 
      
23
 
      det=latt(1,1)*rlatt(1,1)+latt(1,2)*rlatt(2,1)+latt(1,3)*rlatt(3,1)
24
 
      if(abs(det).gt.0.d0)det=1.d0/det
25
 
      
26
 
      rlatt(1,1)=det*rlatt(1,1)
27
 
      rlatt(2,1)=det*rlatt(2,1)
28
 
      rlatt(3,1)=det*rlatt(3,1)
29
 
      rlatt(1,2)=det*rlatt(1,2)
30
 
      rlatt(2,2)=det*rlatt(2,2)
31
 
      rlatt(3,2)=det*rlatt(3,2)
32
 
      rlatt(1,3)=det*rlatt(1,3)
33
 
      rlatt(2,3)=det*rlatt(2,3)
34
 
      rlatt(3,3)=det*rlatt(3,3)
35
 
 
36
 
      return
37
 
 
38
 
      end