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Viewing changes to src/nwdft/rt_tddft/matutils/GNUmakefile

  • 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/rt_tddft/matutils/GNUmakefile
 
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ifneq ($(OLD_GA),)
 
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  EXTRA_OBJ += ga_zadd.o
 
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endif
 
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OBJ = \
 
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convert_d2z.o \
 
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convert_z2d.o \
 
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pack_buffer2ga.o \
 
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pack_ga2buffer.o \
 
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matutils.o \
 
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dmat_io.o \
 
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zmat_diag.o \
 
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zmat_inv.o \
 
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zmat_checksum.o \
 
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zmat_spectral_range.o \
 
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zmat_max_abs_elem.o \
 
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zmat_compare.o \
 
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elem_compare.o \
 
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calc_array_partitioning.o \
 
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$(EXTRA_OBJ)
 
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OBJ_OPTIMIZE = 
 
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LIBRARY = libnwdft.a
 
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USES_BLAS =
 
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LIB_DEFINES = -DDEBUG_PRINT
 
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##
 
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## KAL: hack to allow symlinked directory
 
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##
 
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#LIB_INCLUDES = -I../../include -I../../../ddscf
 
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LIB_INCLUDES = -I../headers -I$(NWCHEM_TOP)/src/nwdft/include -I$(NWCHEM)/src/ddscf
 
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HEADERS = 
 
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##
 
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## KAL: hack to allow symlinked directory
 
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##
 
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#include ../../../config/makefile.h
 
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#include ../../../config/makelib.h
 
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include $(NWCHEM_TOP)/src/config/makefile.h
 
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include $(NWCHEM_TOP)/src/config/makelib.h
 
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