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wfn.h // // wfn.h // // Copyright (C) 1996 Limit Point Systems, Inc. // // Author: Curtis Janssen <cljanss@limitpt.com> // Maintainer: LPS // // This file is part of the SC Toolkit. // // The SC Toolkit is free software; you can redistribute it and/or modify // it under the terms of the GNU Library General Public License as published by // the Free Software Foundation; either version 2, or (at your option) // any later version. // // The SC Toolkit is distributed in the hope that it will be useful, // but WITHOUT ANY WARRANTY; without even the implied warranty of // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the // GNU Library General Public License for more details. // // You should have received a copy of the GNU Library General Public License // along with the SC Toolkit; see the file COPYING.LIB. If not, write to // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA. // // The U.S. Government is granted a limited license as per AL 91-7. // #ifndef _chemistry_qc_wfn_wfn_h #define _chemistry_qc_wfn_wfn_h #ifdef __GNUC__ #pragma interface #endif #include <iostream> #include <util/misc/compute.h> #include <math/scmat/matrix.h> #include <math/scmat/vector3.h> #include <chemistry/molecule/energy.h> #include <chemistry/qc/basis/basis.h> #include <chemistry/qc/basis/integral.h> namespace sc { class Wavefunction: public MolecularEnergy { public: enum OrthogMethod { Symmetric=1, Canonical=2, GramSchmidt=3 }; private: RefSCDimension aodim_; RefSCDimension sodim_; Ref<SCMatrixKit> basiskit_; ResultRefSymmSCMatrix overlap_; ResultRefSymmSCMatrix hcore_; ResultRefSCMatrix natural_orbitals_; ResultRefDiagSCMatrix natural_density_; double * bs_values; double * bsg_values; Ref<GaussianBasisSet> gbs_; Ref<Integral> integral_; // The tolerance for linearly independent basis functions. // The intepretation depends on the orthogonalization method. double lindep_tol_; // The orthogonalization method OrthogMethod orthog_method_; // The dimension in the orthogonalized SO basis RefSCDimension osodim_; // The orthogonalization matrices RefSCMatrix orthog_trans_; RefSCMatrix orthog_trans_inverse_; // The maximum and minimum residuals from the orthogonalization // procedure. The interpretation depends on the method used. // For symmetry and canonical, these are the min and max overlap // eigenvalues. These are the residuals for the basis functions // that actually end up being used. double min_orthog_res_; double max_orthog_res_; int print_nao_; int print_npa_; void compute_overlap_eig(RefSCMatrix& overlap_eigvec, RefDiagSCMatrix& overlap_isqrt_eigval, RefDiagSCMatrix& overlap_sqrt_eigval); void compute_symmetric_orthog(); void compute_canonical_orthog(); void compute_gs_orthog(); void compute_orthog_trans(); protected: int debug_; double min_orthog_res() const { return min_orthog_res_; } double max_orthog_res() const { return max_orthog_res_; } void copy_orthog_info(const Ref<Wavefunction> &); public: Wavefunction(StateIn&); Wavefunction(const Ref<KeyVal>&); virtual ~Wavefunction(); void save_data_state(StateOut&); double density(const SCVector3&); double density_gradient(const SCVector3&,double*); double natural_orbital(const SCVector3& r, int iorb); double natural_orbital_density(const SCVector3& r, int orb, double* orbval = 0); double orbital(const SCVector3& r, int iorb, const RefSCMatrix& orbs); double orbital_density(const SCVector3& r, int iorb, const RefSCMatrix& orbs, double* orbval = 0); double charge(); virtual int nelectron() = 0; virtual RefSymmSCMatrix density() = 0; virtual RefSymmSCMatrix ao_density(); virtual RefSCMatrix natural_orbitals(); virtual RefDiagSCMatrix natural_density(); virtual int spin_polarized() = 0; virtual RefSymmSCMatrix alpha_density(); virtual RefSymmSCMatrix beta_density(); virtual RefSymmSCMatrix alpha_ao_density(); virtual RefSymmSCMatrix beta_ao_density(); virtual RefSCMatrix nao(double *atom_charges=0); virtual RefSymmSCMatrix overlap(); virtual RefSymmSCMatrix core_hamiltonian(); RefSCDimension ao_dimension(); RefSCDimension so_dimension(); RefSCDimension oso_dimension(); Ref<SCMatrixKit> basis_matrixkit(); Ref<GaussianBasisSet> basis() const; Ref<Integral> integral(); // override symmetry_changed from MolecularEnergy void symmetry_changed(); RefSCMatrix so_to_orthog_so(); RefSCMatrix so_to_orthog_so_inverse(); OrthogMethod orthog_method() const { return orthog_method_; } double lindep_tol() const { return lindep_tol_; } void obsolete(); void print(std::ostream& = ExEnv::out0()) const; }; } #endif // Local Variables: // mode: c++ // c-file-style: "ETS" // End: