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Viewing changes to src/lib/chemistry/qc/basis/orthog.h

  • Committer: Bazaar Package Importer
  • Author(s): Michael Banck
  • Date: 2005-11-27 11:41:49 UTC
  • mfrom: (1.1.2 upstream)
  • Revision ID: james.westby@ubuntu.com-20051127114149-zgz9r3gk50w8ww2q
Tags: 2.3.0-1
http://bugs.debian.org/339232
* New upstream release.
* debian/rules (SONAME): Activate awk snippet for automatic so-name
  detection again, resulting in a bump to `7' and making a `c2a' for
  the C++ allocator change unnecessary; closes: #339232.
* debian/patches/00list (08_gcc-4.0_fixes): Removed, no longer needed.
* debian/rules (test): Remove workarounds, do not abort build if tests
  fail.
* debian/ref: Removed.
* debian/control.in (libsc): Added Conflict against libsc6c2.

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src/lib/chemistry/qc/basis/orthog.h
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#ifndef _chemistry_qc_basis_orthog_h
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#define _chemistry_qc_basis_orthog_h
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#include <util/state/state.h>
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#include <math/scmat/matrix.h>
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namespace sc {
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/// This class computes the orthogonalizing transform for a basis set.
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class OverlapOrthog: public RefCount {
 
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class OverlapOrthog: virtual public SavableState {
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  public:
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    /// An enum for the types of orthogonalization.
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    // The tolerance for linearly independent basis functions.
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    // The intepretation depends on the orthogonalization method.
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    double lindep_tol_;
 
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    // The number of linearly dependent functions
 
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    int nlindep_;
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    // The orthogonalization method
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    OrthogMethod orthog_method_;
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    // The orthogonalization matrices
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    void compute_gs_orthog();
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    void compute_orthog_trans();
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    // WARNING: after a SavableState save/restore, these two members will
 
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    // be null.  There is really no need to store these anyway--should be
 
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    // removed.
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    RefSymmSCMatrix overlap_;
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    Ref<SCMatrixKit> result_kit_; // this kit is used for the result matrices
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                  double lindep_tolerance,
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                  int debug = 0);
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    OverlapOrthog(StateIn&);
 
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    virtual ~OverlapOrthog();
 
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    void save_data_state(StateOut&);
 
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    void reinit(OrthogMethod method,
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                const RefSymmSCMatrix &overlap,
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                const Ref<SCMatrixKit> &result_kit,
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    RefSCDimension dim();
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    RefSCDimension orthog_dim();
 
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    /** Returns the number of linearly dependent functions eliminated from
 
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        the orthogonal basis.
 
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      */
 
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    int nlindep();
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};
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}