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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/cpsd/band_cpmd.F
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*
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* $Id: band_cpmd.F 21107 2011-09-18 00:35:03Z bylaska $
 
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* $Id: band_cpmd.F 23475 2013-01-21 19:18:11Z bylaska $
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*
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***********************************************************************
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      external     cpsp_semicore,pspw_qmmm_found
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      external     cpsp_rcore,cpsp_ncore,cpsp_rlocal,ion_TotalCharge
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      logical  control_Nose,control_Mulliken,control_print
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      external control_Nose,control_Mulliken,control_print
 
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      logical  control_Nose,control_Mulliken,control_print,Nose_restart
 
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      external control_Nose,control_Mulliken,control_print,Nose_restart
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      integer  Nose_Mchain,Nose_Nchain
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      external Nose_Mchain,Nose_Nchain
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      character*255 cpsp_comment,comment
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      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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      call center_geom(cx,cy,cz)
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      call center_mass(gx,gy,gz)
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*     **** initialize FixIon constraint ****
 
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      call ion_init_FixIon(rtdb)
 
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*     **** allocate psp data structure and read in psedupotentials into it ****
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      call cpsp_init()
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      call cpsp_readall()
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      call v_cpsi_read(spin_orbit,ispin,ne,nbrillioun,psi1_tag)
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*     **** initialize FixIon constraint ****
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      call ion_init_FixIon(rtdb)
 
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c*     **** initialize QM/MM ****
 
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c      call pspw_qmmm_init(rtdb)
 
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c
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*     ******************************
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      end if
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c*     **** initialize QM/MM ****
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c      call pspw_qmmm_init(rtdb)
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c
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c*     **** initialize dplot ****
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c      call dplot_iteration_init()
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         write(luout,1121) control_boundry(),control_version()
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         if (ispin.eq.1) write(luout,1130) 'restricted'
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         if (ispin.eq.2) write(luout,1130) 'unrestricted'
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         IF (control_gga().eq.-1) THEN
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            write(luout,1131) 'off'
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         ELSE IF (control_gga().eq.0) THEN
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            write(luout,1131) 'LDA (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 v_bwexc_print(luout,control_gga())
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c         if (fractional) write(6,1132)
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c         call pspw_print_SIC(6)
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     >                  (ion_vion(K,I),K=1,3),I=1,ion_nion())
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         write(luout,1200) vcx,vcy,vcz
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         write(luout,1210) vgx,vgy,vgz
 
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         write(luout,1211) ion_nconstraints(),ion_ndof()
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         write(luout,1220) en(1),en(ispin),' (fourier space)'
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         write(luout,1221) ne(1),neq(1),
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         write(luout,1224) (eke1-eke0),(eki1-eki0)
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         if (control_Nose()) then
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           write(luout,1295)
 
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           if (Nose_restart()) then
 
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              write(luout,*) "    thermostats resused"
 
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           else
 
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              write(luout,*) "    thermostats initialized"
 
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           end if
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           do i=1,Nose_Mchain()
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             write(luout,1297) i,control_Nose_Te(),Nose_Qe(i),
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     >                     Nose_Pe(i),Nose_Ee0(i)
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     >                  (ion_vion(K,I),K=1,3),I=1,ion_nion())
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         write(luout,1200) vcx,vcy,vcz
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         write(luout,1210) vgx,vgy,vgz
 
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         write(luout,1211) ion_nconstraints(),ion_ndof()
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         write(luout,*)
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         write(luout,1320) en(1),en(ispin),' (real space)'
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     >       ' ) - atomic mass= ',F7.3,' - z fixed')
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 1200 FORMAT(5X,'   G.C.  ',' (',3F11.5,' )')
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 1210 FORMAT(5X,'   C.O.M.',' (',3F11.5,' )')
 
1314
 1211 FORMAT(5X,'   number of constraints = ', I6,' ( DOF = ',I6,' )' )
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 1220 FORMAT(/' number of electrons: spin up=',F6.2,16x,
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     >                               '  down=',F6.2,A)
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 1221 FORMAT( ' number of orbitals : spin up=',I6,
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 1260 FORMAT(5X,' ewald summation: cut radius=',F8.2,'  and',I3)
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 1261 FORMAT(5X,'                   madelung=',f11.8)
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 1270 FORMAT(/' technical parameters:')
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 1271 FORMAT(5x, ' translation contrained')
 
1361
 1271 FORMAT(5x, ' translation constrained')
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 1272 FORMAT(5x, ' rotation constrained')
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 1280 FORMAT(5X, ' time step=',F10.2,5X,'ficticious mass=',F10.1)
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 1281 FORMAT(5X, ' maximum iterations =',I10,