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Viewing changes to src/tools/ga-5-2/benchmarks/util.c

  • 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-5-2/benchmarks/util.c
 
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#include <stdio.h>
 
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#include <stdlib.h>
 
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#include "ga.h"
 
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#include "typesf2c.h"
 
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#define F77_SET_MA_USE_ARMCI_MEM(name)                                      \
 
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void name()                                                                 \
 
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{                                                                           \
 
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    int retval;                                                             \
 
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    if((retval=setenv("MA_USE_ARMCI_MEM", "YES", 1)) != 0)                  \
 
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        GA_Error("setenv failed: insufficient space in the environment",1); \
 
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}
 
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F77_SET_MA_USE_ARMCI_MEM(set_ma_use_armci_mem)
 
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F77_SET_MA_USE_ARMCI_MEM(set_ma_use_armci_mem_)
 
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F77_SET_MA_USE_ARMCI_MEM(set_ma_use_armci_mem__)
 
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F77_SET_MA_USE_ARMCI_MEM(SET_MA_USE_ARMCI_MEM)
 
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F77_SET_MA_USE_ARMCI_MEM(SET_MA_USE_ARMCI_MEM_)
 
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F77_SET_MA_USE_ARMCI_MEM(SET_MA_USE_ARMCI_MEM__)
 
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#define F77_UTIL_MDTOB(name)                           \
 
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Integer name(Integer *n)                               \
 
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{                                                      \
 
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    if (*n < 0)                                        \
 
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        GA_Error("util_MDTOB_: negative argument",*n); \
 
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    return (Integer) (*n * sizeof(DoublePrecision));   \
 
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}
 
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F77_UTIL_MDTOB(util_mdtob)
 
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F77_UTIL_MDTOB(util_mdtob_)
 
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F77_UTIL_MDTOB(util_mdtob__)
 
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F77_UTIL_MDTOB(UTIL_MDTOB)
 
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F77_UTIL_MDTOB(UTIL_MDTOB_)
 
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F77_UTIL_MDTOB(UTIL_MDTOB__)
 
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#define F77_UTIL_TIMER(name) \
 
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double name()                \
 
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{                            \
 
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    return GA_Wtime();       \
 
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}
 
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F77_UTIL_TIMER(util_timer)
 
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F77_UTIL_TIMER(util_timer_)
 
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F77_UTIL_TIMER(util_timer__)
 
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F77_UTIL_TIMER(UTIL_TIMER)
 
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F77_UTIL_TIMER(UTIL_TIMER_)
 
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F77_UTIL_TIMER(UTIL_TIMER__)
 
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#define F77_FLUSH(name)  \
 
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void name(Integer *unit) \
 
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{                        \
 
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    fflush(stdout);      \
 
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    fflush(stderr);      \
 
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}
 
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F77_FLUSH(ffflush)
 
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F77_FLUSH(ffflush_)
 
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F77_FLUSH(ffflush__)
 
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F77_FLUSH(FFFLUSH)
 
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F77_FLUSH(FFFLUSH_)
 
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F77_FLUSH(FFFLUSH__)