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uscf.h // // uscf.h --- definition of the UnrestrictedSCF abstract base class // // Copyright (C) 1997 Limit Point Systems, Inc. // // Author: Edward Seidl <seidl@janed.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_scf_uscf_h #define _chemistry_qc_scf_uscf_h #ifdef __GNUC__ #pragma interface #endif #include <chemistry/qc/scf/scf.h> namespace sc { // ////////////////////////////////////////////////////////////////////////// class UnrestrictedSCF: public SCF { protected: Ref<PointGroup> most_recent_pg_; int user_occupations_; int tnalpha_; int tnbeta_; int nirrep_; int *nalpha_; int *nbeta_; int *initial_nalpha_; int *initial_nbeta_; AccResultRefSCMatrix oso_eigenvectors_beta_; AccResultRefDiagSCMatrix eigenvalues_beta_; ResultRefSymmSCMatrix focka_; ResultRefSymmSCMatrix fockb_; protected: Ref<SCExtrapError> extrap_error(); // calculate the scf vector, returning the accuracy double compute_vector(double&); void initial_vector(int needv=1); public: UnrestrictedSCF(StateIn&); UnrestrictedSCF(const Ref<KeyVal>&); ~UnrestrictedSCF(); void save_data_state(StateOut&); RefSCMatrix eigenvectors(); RefDiagSCMatrix eigenvalues(); RefSCMatrix oso_alpha_eigenvectors(); RefSCMatrix alpha_eigenvectors(); RefDiagSCMatrix alpha_eigenvalues(); RefSCMatrix oso_beta_eigenvectors(); RefSCMatrix beta_eigenvectors(); RefDiagSCMatrix beta_eigenvalues(); RefSymmSCMatrix alpha_density(); RefSymmSCMatrix beta_density(); RefSymmSCMatrix density(); void symmetry_changed(); double occupation(int, int); double alpha_occupation(int, int); double beta_occupation(int, int); // both return 1 int spin_polarized(); int spin_unrestricted(); void print(std::ostream&o=ExEnv::out0()) const; int n_fock_matrices() const; RefSymmSCMatrix fock(int); RefSymmSCMatrix effective_fock(); protected: // these are temporary data, so they should not be checkpointed Ref<TwoBodyInt> tbi_; RefSymmSCMatrix densa_; RefSymmSCMatrix densb_; RefSymmSCMatrix gmata_; RefSymmSCMatrix gmatb_; RefSymmSCMatrix diff_densa_; RefSymmSCMatrix diff_densb_; void set_occupations(const RefDiagSCMatrix&); void set_occupations(const RefDiagSCMatrix&, const RefDiagSCMatrix&); void init_vector(); void done_vector(); double new_density(); void reset_density(); double scf_energy(); Ref<SCExtrapData> extrap_data(); void init_gradient(); void done_gradient(); RefSymmSCMatrix lagrangian(); RefSymmSCMatrix gradient_density(); void init_hessian(); void done_hessian(); // The Hartree-Fock derivatives void two_body_deriv_hf(double*grad,double exchange_fraction); }; } #endif // Local Variables: // mode: c++ // c-file-style: "ETS" // End: