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  • Committer: Bazaar Package Importer
  • Author(s): Michael Banck, Michael Banck, Daniel Leidert
  • Date: 2009-02-23 00:12:02 UTC
  • mfrom: (1.1.2 upstream)
  • Revision ID: james.westby@ubuntu.com-20090223001202-rutldoy3dimfpesc
Tags: 3.4.0-1
* New upstream release.

[ Michael Banck ]
* debian/patches/01_DESTDIR.dpatch: Refreshed.
* debian/patches/02_FHS.dpatch: Removed, applied upstream.
* debian/patches/03_debian_docdir: Likewise.
* debian/patches/04_man.dpatch: Likewise.
* debian/patches/06_466828_fix_gcc_43_ftbfs.dpatch: Likewise.
* debian/patches/07_464867_move_executables: Fixed and refreshed.
* debian/patches/00list: Adjusted.
* debian/control: Improved description.
* debian/patches-held: Removed.
* debian/rules (install/psi3): Do not ship the ruby bindings for now.

[ Daniel Leidert ]
* debian/rules: Fix txtdir via DEB_MAKE_INSTALL_TARGET.
* debian/patches/01_DESTDIR.dpatch: Refreshed.

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src/lib/libmints/integral.cc
 
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#include <libmints/basisset.h>
 
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#include <libmints/onebody.h>
 
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#include <libmints/twobody.h>
 
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#include <libmints/overlap.h>
 
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#include <libmints/kinetic.h>
 
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#include <libmints/potential.h>
 
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#include <libmints/integral.h>
 
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#include <libmints/dipole.h>
 
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#include <libmints/quadrupole.h>
 
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#include <libmints/symmetry.h>
 
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#include <libmints/eri.h>
 
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using namespace psi;
 
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/** Initialize IntegralFactory object given a GaussianBasisSet for each center. */
 
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IntegralFactory::IntegralFactory(const Ref<BasisSet> &bs1, const Ref<BasisSet> &bs2,
 
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                const Ref<BasisSet> &bs3, const Ref<BasisSet> &bs4)
 
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{
 
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    set_basis(bs1, bs2, bs3, bs4);
 
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}
 
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IntegralFactory::~IntegralFactory()
 
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{
 
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}
 
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void IntegralFactory::set_basis(const Ref<BasisSet> &bs1, const Ref<BasisSet> &bs2,
 
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    const Ref<BasisSet> &bs3, const Ref<BasisSet> &bs4)
 
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{
 
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    bs1_ = bs1;
 
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    bs2_ = bs2;
 
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    bs3_ = bs3;
 
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    bs4_ = bs4;
 
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    // Find the max am
 
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    Ref<BasisSet> max12 = bs1_->max_am() > bs2_->max_am() ? bs1_ : bs2_;
 
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    Ref<BasisSet> max34 = bs3_->max_am() > bs4_->max_am() ? bs3_ : bs4_;
 
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    Ref<BasisSet> max1234 = max12->max_am() > max34->max_am() ? max12 : max34;
 
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    init_spherical_harmonics(max1234->max_am());
 
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}
 
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Ref<OneBodyInt> IntegralFactory::overlap(int deriv)
 
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{
 
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    return new OverlapInt((IntegralFactory*)this, bs1_, bs2_, deriv);
 
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}
 
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Ref<OneBodyInt> IntegralFactory::kinetic(int deriv)
 
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{
 
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    return new KineticInt((IntegralFactory*)this, bs1_, bs2_, deriv);
 
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}
 
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Ref<OneBodyInt> IntegralFactory::potential(int deriv)
 
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{
 
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    return new PotentialInt((IntegralFactory*)this, bs1_, bs2_, deriv);
 
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}
 
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Ref<OneBodyInt> IntegralFactory::dipole(int deriv)
 
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{
 
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    return new DipoleInt((IntegralFactory*)this, bs1_, bs2_, deriv);
 
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}
 
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Ref<OneBodyInt> IntegralFactory::quadrupole()
 
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{
 
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    return new QuadrupoleInt((IntegralFactory*)this, bs1_, bs2_);
 
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}
 
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Ref<TwoBodyInt> IntegralFactory::eri(int deriv)
 
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{
 
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    return new ERI((IntegralFactory*)this, bs1_, bs2_, bs3_, bs4_, deriv);
 
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}
 
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void IntegralFactory::init_spherical_harmonics(int max_am)
 
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{
 
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    for (int i=0; i<=max_am; ++i)
 
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        spherical_transforms_.push_back(SphericalTransform(i));
 
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}