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scf.h

00001 //
00002 // scf.h --- definition of the SCF abstract base class
00003 //
00004 // Copyright (C) 1996 Limit Point Systems, Inc.
00005 //
00006 // Author: Edward Seidl <seidl@janed.com>
00007 // Maintainer: LPS
00008 //
00009 // This file is part of the SC Toolkit.
00010 //
00011 // The SC Toolkit is free software; you can redistribute it and/or modify
00012 // it under the terms of the GNU Library General Public License as published by
00013 // the Free Software Foundation; either version 2, or (at your option)
00014 // any later version.
00015 //
00016 // The SC Toolkit is distributed in the hope that it will be useful,
00017 // but WITHOUT ANY WARRANTY; without even the implied warranty of
00018 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
00019 // GNU Library General Public License for more details.
00020 //
00021 // You should have received a copy of the GNU Library General Public License
00022 // along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
00023 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
00024 //
00025 // The U.S. Government is granted a limited license as per AL 91-7.
00026 //
00027 
00028 #ifndef _chemistry_qc_scf_scf_h
00029 #define _chemistry_qc_scf_scf_h
00030 
00031 #ifdef __GNUC__
00032 #pragma interface
00033 #endif
00034 
00035 #include <util/group/thread.h>
00036 
00037 #include <math/optimize/scextrap.h>
00038 
00039 #include <chemistry/qc/basis/tbint.h>
00040 #include <chemistry/qc/wfn/accum.h>
00041 #include <chemistry/qc/wfn/obwfn.h>
00042 
00043 // //////////////////////////////////////////////////////////////////////////
00044 
00047 class SCF: public OneBodyWavefunction {
00048   protected:
00049     int need_vec_;
00050     int compute_guess_;
00051 
00052     int keep_guess_wfn_;
00053     Ref<OneBodyWavefunction> guess_wfn_;
00054     
00055     Ref<SelfConsistentExtrapolation> extrap_;
00056     
00057     Ref<AccumH> accumdih_;
00058     Ref<AccumH> accumddh_;
00059     
00060     int maxiter_;
00061     int dens_reset_freq_;
00062     int reset_occ_;
00063     int local_dens_;
00064     int storage_;
00065     int print_all_evals_;
00066     int print_occ_evals_;
00067     
00068     double level_shift_;
00069 
00070     Ref<MessageGrp> scf_grp_;
00071     Ref<ThreadGrp> threadgrp_;
00072     int local_;
00073 
00074     Ref<TwoBodyInt>* tbis_; // a two body integral evaluator for each thread
00075     virtual void init_threads();
00076     virtual void done_threads();
00077     
00078     // implement the Compute::compute() function
00079     virtual void compute();
00080 
00081     // calculate the scf vector, returning the accuracy
00082     virtual double compute_vector(double&);
00083 
00084     // return the DIIS error matrices
00085     virtual Ref<SCExtrapError> extrap_error();
00086 
00087     // calculate the scf gradient
00088     virtual void compute_gradient(const RefSCVector&);
00089     
00090     // calculate the scf hessian
00091     virtual void compute_hessian(const RefSymmSCMatrix&);
00092     
00093     // returns the log of the max density element in each shell block
00094     signed char * init_pmax(double *);
00095     
00096     // given a matrix, this will convert the matrix to a local matrix if
00097     // it isn't one already, and return that local matrix.  it will also
00098     // set the double* to point to the local matrix's data.
00099     enum Access { Read, Write, Accum };
00100     RefSymmSCMatrix get_local_data(const RefSymmSCMatrix&, double*&, Access);
00101     
00102     // create the initial scf vector.  either use the eigenvectors in
00103     // guess_wfn_, or use a core Hamiltonian guess.  Call this with needv
00104     // equal to 0 if you expect to call it twice with the same geometry
00105     // (eg. when calling from both set_occupations() and init_vector()).
00106     virtual void initial_vector(int needv=1);
00107     
00108     // given the total number of density and fock matrices, figure out
00109     // how much memory that will require and then set the local_dens_
00110     // variable accordingly
00111     void init_mem(int);
00112     
00113     void so_density(const RefSymmSCMatrix& d, double occ, int alp=1);
00114 
00115     // Returns a new'ed allocation vector if it is in the input,
00116     // otherwise null.
00117     int *read_occ(const Ref<KeyVal> &, const char *name, int nirrep);
00118   public:
00119     SCF(StateIn&);
00163     SCF(const Ref<KeyVal>&);
00164     ~SCF();
00165 
00166     void save_data_state(StateOut&);
00167 
00168     RefSCMatrix oso_eigenvectors();
00169     RefDiagSCMatrix eigenvalues();
00170 
00171     int spin_unrestricted(); // return 0
00172     
00173     // return the number of AO Fock matrices needed
00174     virtual int n_fock_matrices() const =0;
00175 
00176     // returns the n'th AO Fock matrix
00177     virtual RefSymmSCMatrix fock(int) =0;
00178 
00179     // return the effective MO fock matrix
00180     virtual RefSymmSCMatrix effective_fock() =0;
00181 
00182     virtual double one_body_energy();
00183     virtual void two_body_energy(double &ec, double &ex);
00184 
00185     void symmetry_changed();
00186 
00187     void print(std::ostream&o=ExEnv::out()) const;
00188 
00189   protected:
00190     // the following are scratch and are not checkpointed
00191     RefSCMatrix oso_scf_vector_;
00192     RefSCMatrix oso_scf_vector_beta_; // only used if !spin_restricted
00193     RefSymmSCMatrix hcore_;
00194 
00195     // //////////////////////////////////////////////////////////////////////
00196     // pure virtual member functions follow
00197     
00198     // tries to automagically guess the MO occupations
00199     virtual void set_occupations(const RefDiagSCMatrix&) =0;
00200     
00201     // //////////////////////////////////////////////////////////////////////
00202     // do setup for SCF calculation
00203     virtual void init_vector() =0;
00204     virtual void done_vector() =0;
00205 
00206     // calculate new density matrices, returns the rms density difference
00207     virtual double new_density() =0;
00208 
00209     // reset density diff matrix and zero out delta G matrix
00210     virtual void reset_density() =0;
00211 
00212     // return the scf electronic energy
00213     virtual double scf_energy() =0;
00214     
00215     // return the DIIS data matrices
00216     virtual Ref<SCExtrapData> extrap_data() =0;
00217     
00218     // form the AO basis fock matrices
00219     virtual void ao_fock(double accuracy) =0;
00220 
00221     // //////////////////////////////////////////////////////////////////////
00222     // do setup for gradient calculation
00223     virtual void init_gradient() =0;
00224     virtual void done_gradient() =0;
00225 
00226     virtual RefSymmSCMatrix lagrangian() =0;
00227     virtual RefSymmSCMatrix gradient_density() =0;
00228     virtual void two_body_deriv(double*) =0;
00229     
00230     // //////////////////////////////////////////////////////////////////////
00231     // do setup for hessian calculation
00232     virtual void init_hessian() =0;
00233     virtual void done_hessian() =0;
00234 };
00235 
00236 
00237 #endif
00238 
00239 // Local Variables:
00240 // mode: c++
00241 // c-file-style: "ETS"
00242 // End:

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