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  • Committer: Package Import Robot
  • Author(s): Michael Banck, Daniel Leidert, Andreas Tille, Michael Banck
  • Date: 2013-07-04 12:14:55 UTC
  • mfrom: (1.1.2)
  • Revision ID: package-import@ubuntu.com-20130704121455-5tvsx2qabor3nrui
Tags: 6.3-1
http://bugs.debian.org/696361
* New upstream release.
* Fixes anisotropic properties (Closes: #696361).
* New features include:
  + Multi-reference coupled cluster (MRCC) approaches
  + Hybrid DFT calculations with short-range HF 
  + New density-functionals including Minnesota (M08, M11) and HSE hybrid
    functionals
  + X-ray absorption spectroscopy (XAS) with TDDFT
  + Analytical gradients for the COSMO solvation model
  + Transition densities from TDDFT 
  + DFT+U and Electron-Transfer (ET) methods for plane wave calculations
  + Exploitation of space group symmetry in plane wave geometry optimizations
  + Local density of states (LDOS) collective variable added to Metadynamics
  + Various new XC functionals added for plane wave calculations, including
    hybrid and range-corrected ones
  + Electric field gradients with relativistic corrections 
  + Nudged Elastic Band optimization method
  + Updated basis sets and ECPs 

[ Daniel Leidert ]
* debian/watch: Fixed.

[ Andreas Tille ]
* debian/upstream: References

[ Michael Banck ]
* debian/upstream (Name): New field.
* debian/patches/02_makefile_flags.patch: Refreshed.
* debian/patches/06_statfs_kfreebsd.patch: Likewise.
* debian/patches/07_ga_target_force_linux.patch: Likewise.
* debian/patches/05_avoid_inline_assembler.patch: Removed, no longer needed.
* debian/patches/09_backported_6.1.1_fixes.patch: Likewise.
* debian/control (Build-Depends): Added gfortran-4.7 and gcc-4.7.
* debian/patches/10_force_gcc-4.7.patch: New patch, explicitly sets
  gfortran-4.7 and gcc-4.7, fixes test suite hang with gcc-4.8 (Closes:
  #701328, #713262).
* debian/testsuite: Added tests for COSMO analytical gradients and MRCC.
* debian/rules (MRCC_METHODS): New variable, required to enable MRCC methods.

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src/nwpw/band/minimizer/band_minimizer.F
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*
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* $Id: band_minimizer.F 21108 2011-09-18 00:35:31Z bylaska $
 
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* $Id: band_minimizer.F 23444 2013-01-15 19:08:17Z bylaska $
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*
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***********************************************************************
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*                     band_minimizer                                                              *
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      character*12 control_boundry
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      external     control_boundry
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      logical  brillioun_print
 
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      logical  brillioun_print,control_Mulliken
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      integer  brillioun_nbrillioun,brillioun_nbrillq
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      real*8   brillioun_weight_brdcst,brillioun_ks_brdcst
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      real*8   brillioun_k_brdcst,brillioun_weight
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      external brillioun_print
 
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      external brillioun_print,control_Mulliken
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      external brillioun_nbrillioun,brillioun_nbrillq
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      external brillioun_weight_brdcst,brillioun_ks_brdcst 
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      external brillioun_k_brdcst,brillioun_weight
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c      character*255 cpsp_comment,comment
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c      external      cpsp_comment
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      integer  ion_nconstraints,ion_ndof
 
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      external ion_nconstraints,ion_ndof
 
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         else
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           write(luout,1130) "spin orbit"
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         end if
 
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         call v_bwexc_print(luout,control_gga())
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         IF (control_gga().eq.0) THEN
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            write(luout,1131) 'Vosko et al parameterization'
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         ELSE IF (control_gga().eq.10) THEN
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            write(luout,1131)
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     >      'PBE96 (White and Bird) parameterization'
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         ELSE IF (control_gga().eq.11) THEN
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            write(luout,1131)
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     >      'BLYP (White and Bird) parameterization'
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         ELSE IF (control_gga().eq.12) THEN
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            write(luout,1131)
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     >      'revPBE (White and Bird) parameterization'
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         ELSE IF (control_gga().eq.13) THEN
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            write(luout,1131)
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     >      'PBEsol (White and Bird) parameterization'
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         ELSE IF (control_gga().eq.110) THEN
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            write(luout,1131) 
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     >      'PBE0 (White and Bird) parameterization'
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         ELSE IF (control_gga().eq.112) THEN
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            write(luout,1131)
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     >      'revPBE0 (White and Bird) parameterization'
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         ELSE IF (control_gga().eq.113) THEN
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            write(luout,1131) 
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     >      'BNL (White and Bird) parameterization'
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         ELSE IF (control_gga().eq.114) THEN
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            write(luout,1131) 
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     >      'HSE (White and Bird) parameterization'
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         ELSE IF (control_gga().eq.200) THEN
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            write(luout,1131) 'Hartree-Fock'
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         ELSE
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            write(luout,1131) 'unknown parameterization'
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            call errquit('bad exchange_correlation',0, INPUT_ERR)
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         END IF
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         call band_print_HFX(luout)
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         write(luout,1140)
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         do ia = 1,ion_nkatm()
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         end do
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         write(luout,1200) cx,cy,cz
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         write(luout,1210) gx,gy,gz
 
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         write(luout,1211) ion_nconstraints(),ion_ndof()
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         endif
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         write(luout,1220) en(1),en(cpsi_ispin()),
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     >                 ' (fourier space)'
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cc      call band_kp_structure(rtdb)
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*     **** calculate Mulliken Populations ***
 
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      if (control_Mulliken()) then
 
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         call cpsi_Mulliken(rtdb)
 
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      end if
 
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*     **** write geometry to rtdb ****
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      call ion_write(rtdb)
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     >       ' ) - atomic mass= ',F7.3,' - fixed')
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 1200 FORMAT(5X,'   G.C.  ',' (',3F11.5,' )')
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 1210 FORMAT(5X,'   C.O.M.',' (',3F11.5,' )')
 
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 1211 FORMAT(5X,'   number of constraints = ', I6,' ( DOF = ',I6,' )' )
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 1220 FORMAT(/' number of electrons: spin up=',F8.2,
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     >                          '  spin down=',F8.2,A)
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 1221 FORMAT( ' number of orbitals:  spin up=',I8,