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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/kbpp/integrate_kbpp_orb.F
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*
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* $Id: integrate_kbpp_orb.F 21516 2011-11-12 03:54:03Z bylaska $
 
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* $Id: integrate_kbpp_orb.F 22387 2012-05-07 16:32:43Z bylaska $
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*
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      subroutine integrate_kbpp_orb(version,
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      P2=DSQRT(15.0d0*FORPI)
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      P3=DSQRT(105.0d0*FORPI)
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*======================  Fourier transformation  ======================
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      call dcopy(lmmax*nfft3d,0.0d0,0,aorbs,1)
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      task_count = -1
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        END DO
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        lcount = lmmax+1
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        GO TO (500,400,300,200), LMAX+1
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        GO TO (500,400,300,200,100), LMAX+1
 
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*::::::::::::::::::::::::::::::  g-wave  ::::::::::::::::::::::::::::::
 
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  100   CONTINUE
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*::::::::::::::::::::::::::::::  f-wave  ::::::::::::::::::::::::::::::
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  200   CONTINUE
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        if (locp.ne.3) then
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           end do
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           D=P3*SIMP(NRHO,F,DRHO)/Q
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*          **** fy(3x2-y2) component ****
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           lcount = lcount-1
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           aorbs(k1,k2,k3,lcount)=D*GY*(3.0d0*(1.0d0-GZ*GZ)-4.0d0*GY*GY)
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     >                          /dsqrt(24.0d0)
 
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*          **** fxyz component ****
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           lcount = lcount-1
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           aorbs(k1,k2,k3,lcount)=D*GX*GY*GZ
 
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*             **** fy(5z2-1) component ****
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           lcount = lcount-1
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           aorbs(k1,k2,k3,lcount)=D*GY*(5.0d0*GZ*GZ-1.0d0)
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     >                          /dsqrt(40.0d0)
 
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*          **** fz(5z2-3) component ****
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           lcount = lcount-1
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           aorbs(k1,k2,k3,lcount)=D*GZ*(5.0d0*GZ*GZ-3.0d0)
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     >                          /dsqrt(60.0d0)
 
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*          **** fx(5z2-1) component ****
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           lcount = lcount-1
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           aorbs(k1,k2,k3,lcount)=D*GX*(5.0d0*GZ*GZ-1.0d0)
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     >                          /dsqrt(40.0d0)
 
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*          **** fz(x2-y2) component ****
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           lcount = lcount-1
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           aorbs(k1,k2,k3,lcount)=D*GZ*(GX*GX - GY*GY)
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     >                          /2.0d0
 
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*          **** fx(x2-3y2) component ****
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           lcount = lcount-1
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           aorbs(k1,k2,k3,lcount)=D*GX*(4.0d0*GX*GX-3.0d0*(1.0d0-GZ*GZ))
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     >                          /dsqrt(24.0d0)
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c           lcount = lcount-1
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c           aorbs(k1,k2,k3,lcount)=D*GX*(4.0d0*GX*GX-3.0d0*(1.0d0-GZ*GZ))
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c     >                          /dsqrt(24.0d0)
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c           lcount = lcount-1
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c           aorbs(k1,k2,k3,lcount)=D*GY*(3.0d0*(1.0d0-GZ*GZ)-4.0d0*GY*GY)
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c     >                          /dsqrt(24.0d0)
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c           lcount = lcount-1
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c           aorbs(k1,k2,k3,lcount)=D*GZ*(GX*GX - GY*GY)
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c     >                          /2.0d0
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c           lcount = lcount-1
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c           aorbs(k1,k2,k3,lcount)=D*GX*GY*GZ
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c           lcount = lcount-1
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c           aorbs(k1,k2,k3,lcount)=D*GX*(5.0d0*GZ*GZ-1.0d0)
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c     >                          /dsqrt(40.0d0)
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c           lcount = lcount-1
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c           aorbs(k1,k2,k3,lcount)=D*GY*(5.0d0*GZ*GZ-1.0d0)
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c     >                          /dsqrt(40.0d0)
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c           lcount = lcount-1
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c           aorbs(k1,k2,k3,lcount)=D*GZ*(5.0d0*GZ*GZ-3.0d0)
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c     >                          /dsqrt(60.0d0)
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        end if
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*::::::::::::::::::::::::::::::  d-wave  ::::::::::::::::::::::::::::::
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  300   CONTINUE
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        if (locp.ne.2) then
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          END DO
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          D=P2*SIMP(NRHO,F,DRHO)/Q
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*         **** dxy component ****
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          lcount = lcount-1
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          aorbs(k1,k2,k3,lcount)=D*GX*GY
 
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*         **** dyz component ****
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          lcount = lcount-1
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          aorbs(k1,k2,k3,lcount)=D*GY*GZ
 
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*         **** d3z2-1 component ****
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          lcount = lcount-1
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          aorbs(k1,k2,k3,lcount)=D*(3.0d0*GZ*GZ-1.0d0)
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     >                          /(2.0d0*dsqrt(3.0d0))
 
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*         **** dzx component ****
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          lcount = lcount-1
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          aorbs(k1,k2,k3,lcount)=D*GZ*GX
 
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*         **** dx2-y2 component ****
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          lcount = lcount-1
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          aorbs(k1,k2,k3,lcount)=D*(GX*GX-GY*GY)/(2.0d0)
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c          lcount = lcount-1
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c          aorbs(k1,k2,k3,lcount)=D*(3.0d0*GZ*GZ-1.0d0)
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c     >                          /(2.0d0*dsqrt(3.0d0))
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c          lcount = lcount-1
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c          aorbs(k1,k2,k3,lcount)=D*GX*GY
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c          lcount = lcount-1
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c          aorbs(k1,k2,k3,lcount)=D*GY*GZ
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c          lcount = lcount-1
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c          aorbs(k1,k2,k3,lcount)=D*GZ*GX
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c          lcount = lcount-1
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c          aorbs(k1,k2,k3,lcount)=D*(GX*GX-GY*GY)/(2.0d0)
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        end if
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*::::::::::::::::::::::::::::::  p-wave  ::::::::::::::::::::::::::::::
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             F(I)=(SN(I)/(Q*RHO(I))-CS(I))*WP(I,1)
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           END DO
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           P=P1*SIMP(NRHO,F,DRHO)/Q
 
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*          **** py component ****
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           lcount = lcount-1
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           aorbs(k1,k2,k3,lcount)=P*GY
 
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*          **** pz component ****
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           lcount = lcount-1
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           aorbs(k1,k2,k3,lcount)=P*GZ
 
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*          **** px component ****
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           lcount = lcount-1
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           aorbs(k1,k2,k3,lcount)=P*GX
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        end if