← Back to branch summary

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

« back to all changes in this revision

Viewing changes to src/smd/graveyard/smd-original/ewald_setp.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/graveyard/smd-original/ewald_setp.f
 
1
      SUBROUTINE ewald_setp()
 
2
 
 
3
      implicit none
 
4
 
 
5
      include 'p_const.inc'
 
6
      include 'cm_latt.inc'
 
7
      include 'cm_ewld.inc'
 
8
 
 
9
      real*8 axb1,axb2,axb3,bxc1,bxc2,bxc3,cxa1,cxa2,cxa3
 
10
      integer i
 
11
 
 
12
      ralphsq=-0.25/alpha**2
 
13
 
 
14
      write(*,*) "rlatt"
 
15
      write(*,*) (rlatt(i,1),i=1,3)
 
16
      write(*,*) (rlatt(i,2),i=1,3)
 
17
      write(*,*) (rlatt(i,3),i=1,3)
 
18
 
 
19
 
 
20
      axb1=rlatt(2,1)*rlatt(3,2)-rlatt(3,1)*rlatt(2,2)
 
21
      axb2=rlatt(3,1)*rlatt(1,2)-rlatt(1,1)*rlatt(3,2)
 
22
      axb3=rlatt(1,1)*rlatt(2,2)-rlatt(2,1)*rlatt(1,2)
 
23
      bxc1=rlatt(2,2)*rlatt(3,3)-rlatt(3,2)*rlatt(2,3)
 
24
      bxc2=rlatt(3,2)*rlatt(1,3)-rlatt(1,2)*rlatt(3,3)
 
25
      bxc3=rlatt(1,2)*rlatt(2,3)-rlatt(2,2)*rlatt(1,3)
 
26
      cxa1=rlatt(2,3)*rlatt(3,1)-rlatt(2,1)*rlatt(3,3)
 
27
      cxa2=rlatt(1,1)*rlatt(3,3)-rlatt(3,1)*rlatt(1,3)
 
28
      cxa3=rlatt(2,1)*rlatt(1,3)-rlatt(1,1)*rlatt(2,3)
 
29
 
 
30
      rvol=abs(rlatt(1,1)*bxc1+rlatt(2,1)*bxc2+rlatt(3,1)*bxc3)
 
31
 
 
32
      xvector=rvol/sqrt(bxc1*bxc1+bxc2*bxc2+bxc3*bxc3)
 
33
      yvector=rvol/sqrt(cxa1*cxa1+cxa2*cxa2+cxa3*cxa3)
 
34
      zvector=rvol/sqrt(axb1*axb1+axb2*axb2+axb3*axb3)
 
35
 
 
36
      rksqmax=min(real(kmaxx)*xvector,
 
37
     $            real(kmaxy)*yvector,
 
38
     $            real(kmaxz)*zvector)
 
39
      rksqmax=rksqmax*1.05*twopi
 
40
      rksqmax=rksqmax**2
 
41
 
 
42
      write(*,*) "ewald data"
 
43
      write(*,*) "kmax",kmaxx,kmaxy,kmaxz
 
44
      write(*,*) "alpha",alpha
 
45
      write(*,*) "ralphsq",ralphsq
 
46
      write(*,*) "rksqmax",rksqmax
 
47
 
 
48
      return
 
49
 
 
50
      END