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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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Lines of Context:
src/tools/ga-5-1/armci/src-gemini/timer.c
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#if HAVE_CONFIG_H
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#   include "config.h"
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#endif
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/* $Id: timer.c,v 1.3 2004-04-09 22:03:51 manoj Exp $ */
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#ifdef WIN32
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   static double msec;             /* reference for timer */
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#  include <windows.h>
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#else
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#  include <sys/types.h>
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#  include <sys/time.h>
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   static unsigned firstsec=0;     /* Reference for timer */
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   static unsigned firstusec=0;    /* Reference for timer */
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#endif
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static int first_call=1;
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double armci_timer()
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{
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#ifdef WIN32
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    double t0 = (double)GetCurrentTime();
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    if(first_call){
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        first_call=0; msec=t0; return 0.0;
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    }
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    t0 -=msec;
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    if(t0<0.0)t0 += (double)0xffffffff;
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    return 0.01*t0;
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#else
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    double low, high;
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    struct timeval tp;
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    struct timezone tzp;
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    (void) gettimeofday(&tp,&tzp);
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    if (first_call) {
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         firstsec = tp.tv_sec;
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         firstusec = tp.tv_usec;
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         first_call = 0;
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    }
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    low = (double)(tp.tv_usec>>1) - (double) (firstusec>>1);
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    high = (double) (tp.tv_sec - firstsec);
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    return high + 1.0e-6*(low+low);
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#endif
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}
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