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Commits on Nov 16, 2009
  1. Minor hack to make Radon work

    rpmuller authored
    git-svn-id: https://pyquante.svn.sourceforge.net/svnroot/pyquante/trunk@128 64417113-1622-0410-aef8-ef15d1a3721e
Commits on Oct 23, 2009
  1. ROHF test case added

    rpmuller authored
    git-svn-id: https://pyquante.svn.sourceforge.net/svnroot/pyquante/trunk@127 64417113-1622-0410-aef8-ef15d1a3721e
Commits on Oct 21, 2009
  1. ROHF working

    rpmuller authored
    git-svn-id: https://pyquante.svn.sourceforge.net/svnroot/pyquante/trunk@126 64417113-1622-0410-aef8-ef15d1a3721e
Commits on Sep 28, 2009
  1. Corrected test suite behavior

    rpmuller authored
    git-svn-id: https://pyquante.svn.sourceforge.net/svnroot/pyquante/trunk@125 64417113-1622-0410-aef8-ef15d1a3721e
Commits on Aug 3, 2009
  1. Made UHF work with input orbitals

    rpmuller authored
    git-svn-id: https://pyquante.svn.sourceforge.net/svnroot/pyquante/trunk@124 64417113-1622-0410-aef8-ef15d1a3721e
Commits on Jun 12, 2009
  1. Added annotation, and changed the calling arguments, for the CIS rout…

    rpmuller authored
    …ines
    
    git-svn-id: https://pyquante.svn.sourceforge.net/svnroot/pyquante/trunk@123 64417113-1622-0410-aef8-ef15d1a3721e
Commits on May 26, 2009
  1. Moved test molecules into their own module

    rpmuller authored
    git-svn-id: https://pyquante.svn.sourceforge.net/svnroot/pyquante/trunk@122 64417113-1622-0410-aef8-ef15d1a3721e
  2. Moved test molecules into their own module

    rpmuller authored
    git-svn-id: https://pyquante.svn.sourceforge.net/svnroot/pyquante/trunk@121 64417113-1622-0410-aef8-ef15d1a3721e
Commits on May 22, 2009
  1. f functions can now be imported. Averaging works in SCF(method=HF). T…

    rpmuller authored
    …est suite molecules added as importable variables in Molecule
    
    git-svn-id: https://pyquante.svn.sourceforge.net/svnroot/pyquante/trunk@120 64417113-1622-0410-aef8-ef15d1a3721e
Commits on May 21, 2009
  1. Minor speed improvements, averaging works with some PyQuante2 solvers…

    rpmuller authored
    …, multipole ints work in pyints.
    
    git-svn-id: https://pyquante.svn.sourceforge.net/svnroot/pyquante/trunk@119 64417113-1622-0410-aef8-ef15d1a3721e
Commits on May 15, 2009
  1. Took out the sum over two elements in the K construction, since the i…

    rpmuller authored
    …jkl2intindex calls point to the same elements anyway
    
    git-svn-id: https://pyquante.svn.sourceforge.net/svnroot/pyquante/trunk@118 64417113-1622-0410-aef8-ef15d1a3721e
Commits on May 13, 2009
  1. Removed the now reserved *as* from DMP

    rpmuller authored
    git-svn-id: https://pyquante.svn.sourceforge.net/svnroot/pyquante/trunk@116 64417113-1622-0410-aef8-ef15d1a3721e
Commits on May 11, 2009
  1. updated inertial coordinate transformation

    rpmuller authored
    git-svn-id: https://pyquante.svn.sourceforge.net/svnroot/pyquante/trunk@115 64417113-1622-0410-aef8-ef15d1a3721e
  2. Inertial transformation added

    rpmuller authored
    git-svn-id: https://pyquante.svn.sourceforge.net/svnroot/pyquante/trunk@114 64417113-1622-0410-aef8-ef15d1a3721e
  3. Added 6-31G (no stars) basis set

    rpmuller authored
    git-svn-id: https://pyquante.svn.sourceforge.net/svnroot/pyquante/trunk@113 64417113-1622-0410-aef8-ef15d1a3721e
Commits on May 10, 2009
  1. Simple test of multipole ints work

    rpmuller authored
    git-svn-id: https://pyquante.svn.sourceforge.net/svnroot/pyquante/trunk@112 64417113-1622-0410-aef8-ef15d1a3721e
Commits on May 5, 2009
Commits on May 3, 2009
  1. Significant speed improvements

    rpmuller authored
    git-svn-id: https://pyquante.svn.sourceforge.net/svnroot/pyquante/trunk@110 64417113-1622-0410-aef8-ef15d1a3721e
Commits on May 1, 2009
  1. Minor changes attempting to speed up the integral indexing, which did…

    rpmuller authored
    …n't work and were abandonned
    
    git-svn-id: https://pyquante.svn.sourceforge.net/svnroot/pyquante/trunk@109 64417113-1622-0410-aef8-ef15d1a3721e
Commits on Apr 28, 2009
  1. Minor changes to the DMP module

    rpmuller authored
    git-svn-id: https://pyquante.svn.sourceforge.net/svnroot/pyquante/trunk@108 64417113-1622-0410-aef8-ef15d1a3721e
Commits on Apr 27, 2009
  1. Minor tweaks, and implemented the orthogonal trace correcting purific…

    rpmuller authored
    …ation
    
    git-svn-id: https://pyquante.svn.sourceforge.net/svnroot/pyquante/trunk@107 64417113-1622-0410-aef8-ef15d1a3721e
Commits on Feb 25, 2009
  1. More minor changes to get FC release to work

    rpmuller authored
    git-svn-id: https://pyquante.svn.sourceforge.net/svnroot/pyquante/trunk@106 64417113-1622-0410-aef8-ef15d1a3721e
  2. More shebang fixes

    rpmuller authored
    git-svn-id: https://pyquante.svn.sourceforge.net/svnroot/pyquante/trunk@105 64417113-1622-0410-aef8-ef15d1a3721e
Commits on Feb 24, 2009
  1. Released version 1.6.2

    rpmuller authored
    git-svn-id: https://pyquante.svn.sourceforge.net/svnroot/pyquante/trunk@104 64417113-1622-0410-aef8-ef15d1a3721e
  2. Removed all of the Shebangs, since it causes an installer warnings on

    rpmuller authored
    Fedora.
    
    Fixed a bug in the Tests/*_minod.py files where I had forgotten to
    pass in the units='Angstrom' keyword.
    
    
    git-svn-id: https://pyquante.svn.sourceforge.net/svnroot/pyquante/trunk@103 64417113-1622-0410-aef8-ef15d1a3721e
Commits on Mar 4, 2008
  1. Fixed error in the weights of the Euler-Maclauren grids

    rpmuller authored
    git-svn-id: https://pyquante.svn.sourceforge.net/svnroot/pyquante/trunk@102 64417113-1622-0410-aef8-ef15d1a3721e
Commits on Feb 13, 2008
  1. Changed to Cholesky orthog

    rpmuller authored
    git-svn-id: https://pyquante.svn.sourceforge.net/svnroot/pyquante/trunk@101 64417113-1622-0410-aef8-ef15d1a3721e
Commits on Feb 12, 2008
  1. Changed default orthogonalizations scheme to Cholesky

    rpmuller authored
    git-svn-id: https://pyquante.svn.sourceforge.net/svnroot/pyquante/trunk@100 64417113-1622-0410-aef8-ef15d1a3721e
  2. Changed default orthogonalizations scheme to Cholesky

    rpmuller authored
    git-svn-id: https://pyquante.svn.sourceforge.net/svnroot/pyquante/trunk@99 64417113-1622-0410-aef8-ef15d1a3721e
Commits on Feb 7, 2008
  1. Minor changes

    rpmuller authored
    git-svn-id: https://pyquante.svn.sourceforge.net/svnroot/pyquante/trunk@98 64417113-1622-0410-aef8-ef15d1a3721e
Commits on Nov 14, 2007
  1. Changes and documentation made after the 1.6.0 point release

    rpmuller authored
    git-svn-id: https://pyquante.svn.sourceforge.net/svnroot/pyquante/trunk@92 64417113-1622-0410-aef8-ef15d1a3721e
Commits on Oct 31, 2007
  1. Minor hacks on the includes to make the test suite work.

    rpmuller authored
    git-svn-id: https://pyquante.svn.sourceforge.net/svnroot/pyquante/trunk@91 64417113-1622-0410-aef8-ef15d1a3721e
Commits on Oct 11, 2007
  1. Updated with latest modifications to analytic gradient routines and a…

    hhhelal authored
    …lso added QMMD capabilities
    
    git-svn-id: https://pyquante.svn.sourceforge.net/svnroot/pyquante/trunk@90 64417113-1622-0410-aef8-ef15d1a3721e
Commits on Sep 25, 2007
  1. Added Hatem's Analytic Force Module

    rpmuller authored
    git-svn-id: https://pyquante.svn.sourceforge.net/svnroot/pyquante/trunk@89 64417113-1622-0410-aef8-ef15d1a3721e
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