← Back to branch summary

~ubuntu-branches/ubuntu/trusty/nwchem/trusty-proposed

« back to all changes in this revision

Viewing changes to src/task/task_et.F

  • 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.

Show diffs side-by-side

added added

removed removed

Lines of Context:
src/task/task_et.F
 
1
C> \ingroup task
 
2
C> @{
 
3
C>
 
4
C> \brief Interface to a charge transfer probability
 
5
C>
 
6
C> \return Return .true. if successfull, and .false. otherwise.
 
7
C>
1
8
      logical function task_et(rtdb)
2
9
      implicit none
3
10
#include "errquit.fh"
55
62
      task_et = status
56
63
c
57
64
      end
 
65
C> @}
58
66
c===========================================================================
59
67
      logical function task_et_doit(rtdb,Vba)
60
68
      implicit none
61
69
c
62
70
c     This function actually calculates Vba
63
71
*
64
 
* $Id: task_et.F 19708 2010-10-29 18:04:21Z d3y133 $
 
72
* $Id: task_et.F 22850 2012-09-13 07:05:49Z d3y133 $
65
73
c
66
74
*
67
75
#include "rtdb.fh"
99
107
c
100
108
      return
101
109
      end
102