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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 namespace sc {
00044 
00045 // //////////////////////////////////////////////////////////////////////////
00046 
00049 class SCF: public OneBodyWavefunction {
00050   protected:
00051     int need_vec_;
00052     int compute_guess_;
00053 
00054     int keep_guess_wfn_;
00055     Ref<OneBodyWavefunction> guess_wfn_;
00056 
00057     int always_use_guess_wfn_;
00058     
00059     Ref<SelfConsistentExtrapolation> extrap_;
00060     
00061     Ref<AccumH> accumdih_;
00062     Ref<AccumH> accumddh_;
00063     
00064     int maxiter_;
00065     int dens_reset_freq_;
00066     int reset_occ_;
00067     int local_dens_;
00068     size_t storage_;
00069     int print_all_evals_;
00070     int print_occ_evals_;
00071 
00072     double level_shift_;
00073 
00074     Ref<MessageGrp> scf_grp_;
00075     Ref<ThreadGrp> threadgrp_;
00076     int local_;
00077 
00078     Ref<TwoBodyInt>* tbis_; // a two body integral evaluator for each thread
00079     virtual void init_threads();
00080     virtual void done_threads();
00081     
00082     // implement the Compute::compute() function
00083     virtual void compute();
00084 
00085     // calculate the scf vector, returning the accuracy
00086     virtual double compute_vector(double&);
00087 
00088     // return the DIIS error matrices
00089     virtual Ref<SCExtrapError> extrap_error();
00090 
00091     // calculate the scf gradient
00092     virtual void compute_gradient(const RefSCVector&);
00093     
00094     // calculate the scf hessian
00095     virtual void compute_hessian(const RefSymmSCMatrix&);
00096     
00097     // saves state and restart information after every checkpoint_freq()
00098     // SCF iteration
00099     virtual void savestate_iter(int);
00100     
00101     // returns the log of the max density element in each shell block
00102     signed char * init_pmax(double *);
00103     
00104     // given a matrix, this will convert the matrix to a local matrix if
00105     // it isn't one already, and return that local matrix.  it will also
00106     // set the double* to point to the local matrix's data.
00107     enum Access { Read, Write, Accum };
00108     RefSymmSCMatrix get_local_data(const RefSymmSCMatrix&, double*&, Access);
00109     
00110     // create the initial scf vector.  either use the eigenvectors in
00111     // guess_wfn_, or use a core Hamiltonian guess.  Call this with needv
00112     // equal to 0 if you expect to call it twice with the same geometry
00113     // (eg. when calling from both set_occupations() and init_vector()).
00114     virtual void initial_vector(int needv=1);
00115     
00116     // given the total number of density and fock matrices, figure out
00117     // how much memory that will require and then set the local_dens_
00118     // variable accordingly
00119     void init_mem(int);
00120     
00121     void so_density(const RefSymmSCMatrix& d, double occ, int alp=1);
00122 
00123     // Returns a new'ed allocation vector if it is in the input,
00124     // otherwise null.
00125     int *read_occ(const Ref<KeyVal> &, const char *name, int nirrep);
00126   public:
00127     SCF(StateIn&);
00180     SCF(const Ref<KeyVal>&);
00181     ~SCF();
00182 
00183     void save_data_state(StateOut&);
00184 
00185     RefSCMatrix oso_eigenvectors();
00186     RefDiagSCMatrix eigenvalues();
00187 
00188     int spin_unrestricted(); // return 0
00189     
00190     // return the number of AO Fock matrices needed
00191     virtual int n_fock_matrices() const =0;
00192 
00193     // returns the n'th AO Fock matrix
00194     virtual RefSymmSCMatrix fock(int) =0;
00195 
00196     // return the effective MO fock matrix
00197     virtual RefSymmSCMatrix effective_fock() =0;
00198 
00199     virtual double one_body_energy();
00200     virtual void two_body_energy(double &ec, double &ex);
00201 
00202     void symmetry_changed();
00203 
00204     void obsolete();
00205 
00206     void print(std::ostream&o=ExEnv::out0()) const;
00207 
00208   protected:
00209     // the following are scratch and are not checkpointed
00210     RefSCMatrix oso_scf_vector_;
00211     RefSCMatrix oso_scf_vector_beta_; // only used if !spin_restricted
00212     RefSymmSCMatrix hcore_;
00213 
00214     // //////////////////////////////////////////////////////////////////////
00215     // pure virtual member functions follow
00216     
00217     // tries to automagically guess the MO occupations
00218     virtual void set_occupations(const RefDiagSCMatrix&) =0;
00219     
00220     // //////////////////////////////////////////////////////////////////////
00221     // do setup for SCF calculation
00222     virtual void init_vector() =0;
00223     virtual void done_vector() =0;
00224 
00225     // calculate new density matrices, returns the rms density difference
00226     virtual double new_density() =0;
00227 
00228     // reset density diff matrix and zero out delta G matrix
00229     virtual void reset_density() =0;
00230 
00231     // return the scf electronic energy
00232     virtual double scf_energy() =0;
00233     
00234     // return the DIIS data matrices
00235     virtual Ref<SCExtrapData> extrap_data() =0;
00236     
00237     // form the AO basis fock matrices
00238     virtual void ao_fock(double accuracy) =0;
00239 
00240     // //////////////////////////////////////////////////////////////////////
00241     // do setup for gradient calculation
00242     virtual void init_gradient() =0;
00243     virtual void done_gradient() =0;
00244 
00245     virtual RefSymmSCMatrix lagrangian() =0;
00246     virtual RefSymmSCMatrix gradient_density() =0;
00247     virtual void two_body_deriv(double*) =0;
00248     
00249     // //////////////////////////////////////////////////////////////////////
00250     // do setup for hessian calculation
00251     virtual void init_hessian() =0;
00252     virtual void done_hessian() =0;
00253 };
00254 
00255 }
00256 
00257 #endif
00258 
00259 // Local Variables:
00260 // mode: c++
00261 // c-file-style: "ETS"
00262 // End:

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