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Viewing changes to src/bin/cphf/build_hessian.c

  • Committer: Bazaar Package Importer
  • Author(s): Michael Banck
  • Date: 2008-06-07 16:49:57 UTC
  • mfrom: (2.1.2 hardy)
  • Revision ID: james.westby@ubuntu.com-20080607164957-8pifvb133yjlkagn
Tags: 3.3.0-3
http://bugs.debian.org/464867
* debian/rules (DEB_MAKE_CHECK_TARGET): Do not abort test suite on
  failures.
* debian/rules (DEB_CONFIGURE_EXTRA_FLAGS): Set ${bindir} to /usr/lib/psi.
* debian/rules (install/psi3): Move psi3 file to /usr/bin.
* debian/patches/07_464867_move_executables.dpatch: New patch, add
  /usr/lib/psi to the $PATH, so that the moved executables are found.
  (closes: #464867)
* debian/patches/00list: Adjusted.

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src/bin/cphf/build_hessian.c
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  free(eta);
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  fprintf(outfile, "SCF Molecular Hessian:\n");
 
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  /*
 
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  fprintf(outfile, "\n\tSCF Molecular Hessian:\n");
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  print_mat(hessian, natom*3, natom*3, outfile);
 
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  */
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  /* write the hessian to file15 in the PSI2 standard format */
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  ffile(&file15, "file15.dat", 0);