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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 <math/scmat/matrix.h>
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namespace sc {
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00037 class OverlapOrthog:
public RefCount {
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public:
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00041 enum OrthogMethod { Symmetric=1, Canonical=2, GramSchmidt=3 };
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private:
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int debug_;
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00046
RefSCDimension dim_;
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RefSCDimension orthog_dim_;
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double lindep_tol_;
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00053 OrthogMethod orthog_method_;
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RefSCMatrix orthog_trans_;
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RefSCMatrix orthog_trans_inverse_;
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double min_orthog_res_;
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double max_orthog_res_;
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00065
void compute_overlap_eig(
RefSCMatrix& overlap_eigvec,
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RefDiagSCMatrix& overlap_isqrt_eigval,
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RefDiagSCMatrix& overlap_sqrt_eigval);
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void compute_symmetric_orthog();
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void compute_canonical_orthog();
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void compute_gs_orthog();
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void compute_orthog_trans();
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RefSymmSCMatrix overlap_;
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Ref<SCMatrixKit> result_kit_;
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public:
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OverlapOrthog(OrthogMethod method,
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const RefSymmSCMatrix &overlap,
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const Ref<SCMatrixKit> &result_kit,
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double lindep_tolerance,
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int debug = 0);
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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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double lindep_tolerance,
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int debug = 0);
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double min_orthog_res()
const {
return min_orthog_res_; }
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double max_orthog_res()
const {
return max_orthog_res_; }
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00092 Ref<OverlapOrthog> copy() const;
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00095 OrthogMethod orthog_method()
const {
return orthog_method_; }
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00098 double lindep_tol()
const {
return lindep_tol_; }
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00106
RefSCMatrix basis_to_orthog_basis();
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00111
RefSCMatrix basis_to_orthog_basis_inverse();
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RefSCDimension dim();
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RefSCDimension orthog_dim();
00115 };
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00117 }
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#endif