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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/pspw/cell_optimize/stress_fd.F
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*
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* $Id: stress_fd.F 20166 2011-03-31 17:34:07Z bylaska $
 
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* $Id: stress_fd.F 22672 2012-08-07 00:42:38Z bylaska $
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*
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      logical function stress_fd(rtdb)
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      implicit none
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      double precision ehsic_stress(3,3)
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      double precision excsic_stress(3,3)
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      double precision hfx_stress(3,3)
 
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      double precision LJ_stress(3,3)
 
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      double precision Q_stress(3,3)
 
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      double precision spring_stress(3,3)
 
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      double precision dftu_stress(3,3)
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      double precision lattice(6)
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      double precision lattice2(6)
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      double precision ehsic_lstress(6)
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      double precision excsic_lstress(6)
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      double precision hfx_lstress(6)
 
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      double precision LJ_lstress(6)
 
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      double precision Q_lstress(6)
 
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      double precision spring_lstress(6)
 
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      double precision dftu_lstress(6)
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      integer date_len
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      character*40 date_string
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      call dcopy(9,0.0d0,0,ehsic_stress,1)
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      call dcopy(9,0.0d0,0,excsic_stress,1)
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      call dcopy(9,0.0d0,0,hfx_stress,1)
 
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      call dcopy(9,0.0d0,0,LJ_stress,1)
 
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      call dcopy(9,0.0d0,0,Q_stress,1)
 
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      call dcopy(9,0.0d0,0,spring_stress,1)
 
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      call dcopy(9,0.0d0,0,dftu_stress,1)
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      do j=1,3
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      do i=1,3
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     >        rtdb_get(rtdb,'pspw:E_hfx',mt_dbl,1,E)
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      hfx_stress(i,j) = E
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      value = value.and.
 
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     >        rtdb_get(rtdb,'pspw:E_LJ',mt_dbl,1,E)
 
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      LJ_stress(i,j) = E
 
179
 
 
180
      value = value.and.
 
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     >        rtdb_get(rtdb,'pspw:E_Q',mt_dbl,1,E)
 
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      Q_stress(i,j) = E
 
183
 
 
184
      value = value.and.
 
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     >        rtdb_get(rtdb,'pspw:E_spring',mt_dbl,1,E)
 
186
      spring_stress(i,j) = E
 
187
 
 
188
      value = value.and.
 
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     >        rtdb_get(rtdb,'pspw:E_dftu',mt_dbl,1,E)
 
190
      dftu_stress(i,j) = E
 
191
 
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*     *****************************
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*     **** - finite difference ****
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*     *****************************
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      value = value.and.rtdb_get(rtdb,'pspw:E_hfx',mt_dbl,1,E)
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      hfx_stress(i,j) = hfx_stress(i,j) - E
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      value = value.and.rtdb_get(rtdb,'pspw:E_LJ',mt_dbl,1,E)
 
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      LJ_stress(i,j) = LJ_stress(i,j) - E
 
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      value = value.and.rtdb_get(rtdb,'pspw:E_Q',mt_dbl,1,E)
 
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      Q_stress(i,j) = Q_stress(i,j) - E
 
245
 
 
246
      value = value.and.rtdb_get(rtdb,'pspw:E_spring',mt_dbl,1,E)
 
247
      spring_stress(i,j) = spring_stress(i,j) - E
 
248
 
 
249
      value = value.and.rtdb_get(rtdb,'pspw:E_dftu',mt_dbl,1,E)
 
250
      dftu_stress(i,j) = dftu_stress(i,j) - E
 
251
 
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      end do
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      end do
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      call dscal(9,(0.5d0/alpha),ke_stress,1)
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      call dscal(9,(0.5d0/alpha),ehsic_stress,1)
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      call dscal(9,(0.5d0/alpha),excsic_stress,1)
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      call dscal(9,(0.5d0/alpha),hfx_stress,1)
 
263
      call dscal(9,(0.5d0/alpha),LJ_stress,1)
 
264
      call dscal(9,(0.5d0/alpha),Q_stress,1)
 
265
      call dscal(9,(0.5d0/alpha),spring_stress,1)
 
266
      call dscal(9,(0.5d0/alpha),dftu_stress,1)
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224
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      call write_stress(ke_stress,"ke FD")
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      call write_stress(hartree_stress,"coulomb FD")
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      call write_stress(ehsic_stress,"Eh SIC FD")
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      call write_stress(excsic_stress,"Exc SIC FD")
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      call write_stress(hfx_stress,"HFX FD")
 
277
      call write_stress(LJ_stress,"LJ FD")
 
278
      call write_stress(Q_stress,"Q FD")
 
279
      call write_stress(spring_stress,"spring FD")
 
280
      call write_stress(dftu_stress,"DFTU FD")
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234
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      call dcopy(9,ke_stress,1,stress,1)
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      call daxpy(9,1.0d0,xc_stress,1,stress,1)
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      call daxpy(9,1.0d0,ehsic_stress,1,stress,1)
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      call daxpy(9,1.0d0,excsic_stress,1,stress,1)
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      call daxpy(9,1.0d0,hfx_stress,1,stress,1)
 
291
      call daxpy(9,1.0d0,LJ_stress,1,stress,1)
 
292
      call daxpy(9,1.0d0,Q_stress,1,stress,1)
 
293
      call daxpy(9,1.0d0,spring_stress,1,stress,1)
 
294
      call daxpy(9,1.0d0,dftu_stress,1,stress,1)
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      call write_stress(stress,"TOTAL FD")
244
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245
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*     **************************************
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            value = value.and.
300
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     >              rtdb_get(rtdb,'pspw:E_hfx',mt_dbl,1,E)
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            hfx_lstress(i) = E
 
354
            value = value.and.
 
355
     >              rtdb_get(rtdb,'pspw:E_LJ',mt_dbl,1,E)
 
356
            LJ_lstress(i) = E
 
357
            value = value.and.
 
358
     >              rtdb_get(rtdb,'pspw:E_Q',mt_dbl,1,E)
 
359
            Q_lstress(i) = E
 
360
            value = value.and.
 
361
     >              rtdb_get(rtdb,'pspw:E_spring',mt_dbl,1,E)
 
362
            spring_lstress(i) = E
 
363
            value = value.and.
 
364
     >              rtdb_get(rtdb,'pspw:E_dftu',mt_dbl,1,E)
 
365
            dftu_lstress(i) = E
302
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303
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*           *****************************
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*           **** - finite difference ****
348
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            value = value.and.rtdb_get(rtdb,'pspw:E_hfx',mt_dbl,1,E)
350
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            hfx_lstress(i) = hfx_lstress(i) - E
 
415
 
 
416
            value = value.and.rtdb_get(rtdb,'pspw:E_LJ',mt_dbl,1,E)
 
417
            LJ_lstress(i) = LJ_lstress(i) - E
 
418
 
 
419
            value = value.and.rtdb_get(rtdb,'pspw:E_Q',mt_dbl,1,E)
 
420
            Q_lstress(i) = Q_lstress(i) - E
 
421
 
 
422
            value = value.and.rtdb_get(rtdb,'pspw:E_spring',mt_dbl,1,E)
 
423
            spring_lstress(i) = spring_lstress(i) - E
 
424
 
 
425
            value = value.and.rtdb_get(rtdb,'pspw:E_dftu',mt_dbl,1,E)
 
426
            dftu_lstress(i) = dftu_lstress(i) - E
351
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         end do
352
428
 
353
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         call dscal(6,(0.5d0/alpha),ke_lstress,1)
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         call dscal(6,(0.5d0/alpha),ehsic_lstress,1)
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         call dscal(6,(0.5d0/alpha),excsic_lstress,1)
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         call dscal(6,(0.5d0/alpha),hfx_lstress,1)
 
438
         call dscal(6,(0.5d0/alpha),LJ_lstress,1)
 
439
         call dscal(6,(0.5d0/alpha),Q_lstress,1)
 
440
         call dscal(6,(0.5d0/alpha),spring_lstress,1)
 
441
         call dscal(6,(0.5d0/alpha),dftu_lstress,1)
362
442
 
363
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         call write_lstress(ke_lstress,"ke FD")
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         call write_lstress(hartree_lstress,"coulomb FD")
369
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         call write_lstress(ehsic_lstress,"Eh SIC FD")
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         call write_lstress(excsic_lstress,"Exc SIC FD")
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         call write_lstress(hfx_lstress,"HFX FD")
 
452
         call write_lstress(LJ_lstress,"LJ FD")
 
453
         call write_lstress(Q_lstress,"Q FD")
 
454
         call write_lstress(spring_lstress,"spring FD")
 
455
         call write_lstress(dftu_lstress,"dftu FD")
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373
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         call dcopy(6,ke_lstress,1,lstress,1)
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         call daxpy(6,1.0d0,xc_lstress,1,lstress,1)
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         call daxpy(6,1.0d0,ehsic_lstress,1,lstress,1)
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         call daxpy(6,1.0d0,excsic_lstress,1,lstress,1)
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         call daxpy(6,1.0d0,hfx_lstress,1,lstress,1)
 
466
         call daxpy(6,1.0d0,LJ_lstress,1,lstress,1)
 
467
         call daxpy(6,1.0d0,Q_lstress,1,lstress,1)
 
468
         call daxpy(6,1.0d0,spring_lstress,1,lstress,1)
 
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         call daxpy(6,1.0d0,dftu_lstress,1,lstress,1)
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         call write_lstress(lstress,"TOTAL FD")
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*        **************************************