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Viewing changes to src/nwpw/pspw/lib/psp/psp.fh

  • 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.

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src/nwpw/pspw/lib/psp/psp.fh
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*
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* $Id: psp.fh,v 1.6 2009-02-08 03:00:43 bylaska Exp $
 
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* $Id: psp.fh 21833 2012-01-24 00:01:40Z bylaska $
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*
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*     **** common block  for psp ****
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      integer    zv(2),amass(2),rc(2)
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      integer    lmmax(2),lmax(2),locp(2),nmax(2)
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      integer    nprj(2),n_projector(2),l_projector(2),m_projector(2)
 
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      integer    b_projector(2)
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      integer    npsp,nprj_max,nprj_mult
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      integer    psp_type(2)
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      integer    core_kin(2)
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      logical    pawexist
 
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      integer    r3_matrix(2)
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      integer nkatmx,lmmax_max,lmax_max,nmax_max
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      parameter (nkatmx=50,lmax_max=4,lmmax_max=16,nmax_max=3)
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      common / psp_block / prjtmp,vl,vnl,Gijl,zv,amass,rc,
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     >                     lmmax,lmax,locp,nmax,
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     >                     nprj,n_projector,l_projector,m_projector,
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     >                     psp_type,core_kin,npsp,nprj_max,nprj_mult,
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     >                     pawexist,
 
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     >                     b_projector,r3_matrix,
 
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     >                     psp_type,npsp,nprj_max,nprj_mult,
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     >                     atom,comment
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*     **** common block for psp stress ****
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      integer    dvnl(2)
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      common / psp2_block / dvl,dvnl
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*     ***** PAW variables *****
 
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      integer log_amesh(2),r1(2),rmax(2),sigma(2),zion(2)
 
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      integer n1dgrid(2),n1dbasis(2),nae(2),nps(2),lps(2),icut(2),eig(2)
 
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      integer phi_ae(2),dphi_ae(2),phi_ps(2),dphi_ps(2)
 
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      integer core_ae(2),core_ps(2),core_ae_prime(2),core_ps_prime(2)
 
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      integer rgrid(2),core_kin(2),core_ion(2)
 
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      integer hartree_matrix(2),comp_charge_matrix(2),comp_pot_matrix(2)
 
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      logical pawexist
 
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      common /psp_paw_block/ log_amesh,r1,rmax,sigma,zion,
 
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     >                      n1dgrid,n1dbasis,nae,nps,lps,icut,eig,
 
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     >                      phi_ae,dphi_ae,phi_ps,dphi_ps,
 
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     >                      core_ae,core_ps,core_ae_prime,core_ps_prime,
 
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     >                      rgrid,core_kin,core_ion,
 
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     >                      hartree_matrix,
 
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     >                      comp_charge_matrix,comp_pot_matrix,
 
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     >                      pawexist
 
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*     **** common block for psp_xc_data ****
 
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      integer paw_xc_nphi
 
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      integer paw_xc_ntheta
 
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      integer paw_xc_ylm(2)
 
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      integer paw_xc_dylm_theta(2)
 
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      integer paw_xc_dylm_phi(2)
 
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      integer paw_xc_angle_phi(2)
 
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      integer paw_xc_cos_theta(2)
 
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      integer paw_xc_w_phi(2)
 
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      integer paw_xc_w_theta(2)
 
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      integer paw_xc_e(2)
 
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      integer i_paw_xc_pot(2)
 
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      integer paw_vxc_ae(2)
 
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      integer paw_vxc_ps(2)
 
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      integer paw_dvxc_ae(2)
 
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      integer paw_dvxc_ps(2)
 
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      integer paw_xc_pot_size
 
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      integer paw_xc_pot(2)
 
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      integer paw_xc_matr(2)
 
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      integer paw_xc_dmatr(2)
 
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      common /psp_xc_data/ paw_xc_nphi,paw_xc_ntheta,paw_xc_e,
 
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     >                     i_paw_xc_pot,paw_xc_angle_phi,
 
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     >                     paw_xc_cos_theta, paw_xc_ylm,
 
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     >                     paw_xc_dylm_theta,paw_xc_dylm_phi,
 
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     >                     paw_xc_w_phi,paw_xc_w_theta,paw_vxc_ae,
 
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     >                     paw_vxc_ps,paw_dvxc_ae,paw_dvxc_ps,
 
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     >                     paw_xc_pot,paw_xc_pot_size,paw_xc_matr,
 
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     >                     paw_xc_dmatr
 
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*     **** common block for pspspin ****
 
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      logical pspspin
 
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      integer pspspin_upl,pspspin_downl
 
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      integer pspspin_upions(2),pspspin_downions(2)
 
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      real*8  pspspin_upscale,pspspin_downscale
 
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      common / pspspin_block / pspspin_upscale,pspspin_downscale,
 
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     >                         pspspin_upions, pspspin_downions,
 
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     >                         pspspin_upl,    pspspin_downl,
 
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     >                         pspspin