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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/nwdft/zora/calc_zora_HFine.F
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      character*16 tags
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      logical is_atom
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      double precision atmass,zetanuc
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      real gammap,gammaq,rtemp,a_coeff
 
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      double precision rtemp,a_coeff
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c
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      external gratio,  ! defined in Incomplete_Gamma_TOMS_654.F
 
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      double precision dgami
 
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      external dgami, 
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     &         get_znuc
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c
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      call get_znuc(atmass,zetanuc)
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         rxyz(i) = qxyz(i,igrid)-xyz_NMRcoords(i) 
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         ac_prod=ac_prod+rxyz(i)*rxyz(i)
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        enddo
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        rtemp = real(zetanuc*ac_prod)  ! dist*dist
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        call gratio(a_coeff,rtemp,gammap,gammaq,0)
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        amat_Pnucl(igrid) = gammap  ! P(3/2,\tilde{r}_N^2)
 
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        rtemp = zetanuc*ac_prod  ! dist*dist
 
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        amat_Pnucl(igrid) = dgami(a_coeff,rtemp)  ! P(3/2,\tilde{r}_N^2)
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      end do ! igrid
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c
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      return
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      double precision qxyz(3),Pnucl
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      double precision rxyz(3),dist,dist2,ac_prod
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      double precision zetanuc_slc
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      real gammap,gammaq,rtemp,a_coeff
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      external gratio ! defined in Incomplete_Gamma_TOMS_654.F
 
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      double precision rtemp,a_coeff
 
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      double precision dgami
 
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      external dgami ! Incomplete Gamma
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c ---------- Defining values at hand to check --------- START    
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c      xyz_NMRcoords(1)=  0.07090063d0
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         rxyz(i) = qxyz(i)-xyz_NMRcoords(i) 
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         ac_prod=ac_prod+rxyz(i)*rxyz(i)
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        enddo
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        rtemp = real(zetanuc_slc*ac_prod)  ! dist*dist
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        call gratio(a_coeff,rtemp,gammap,gammaq,0)
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        Pnucl = dble(gammap)  ! P(3/2,\tilde{r}_N^2)
 
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        rtemp = zetanuc_slc*ac_prod  ! dist*dist
 
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        Pnucl = dgami(a_coeff,rtemp)  ! P(3/2,\tilde{r}_N^2)
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       return
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       end
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c
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c              to be used in evaluation of Incomplete
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c              Gamma Function [gratio(...)]
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c              rtemp = zetanuc*ac_prod  ! dist*dist
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c              call gratio(threehalf,rtemp,gammap,gammaq,0)
 
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c              call dgratio(threehalf,rtemp,gammap,gammaq,0)
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c
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       subroutine get_znuc(atmass, zetanuc)
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c
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c              to be used in evaluation of Incomplete
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c              Gamma Function [gratio(...)]
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c              rtemp = zetanuc*ac_prod  ! dist*dist
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c              call gratio(threehalf,rtemp,gammap,gammaq,0)
 
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c              call dgratio(threehalf,rtemp,gammap,gammaq,0)
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c              This routine is used in gridNuclearPotential()
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c
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       subroutine get_zetanuc_arr(geom, natoms, zetanuc_arr) 
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        enddo ! end-loop-i
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       return
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       end   
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c $Id: calc_zora_HFine.F 21486 2011-11-09 22:08:11Z niri $
 
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c $Id: calc_zora_HFine.F 23746 2013-03-12 18:00:54Z edo $