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&, double enuclear);
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 iterations
00099     virtual void savestate_iter(int);
00100 
00101     // saves state to the given filename
00102     virtual void savestate_to_file(const std::string &filename);
00103     std::string previous_savestate_file_;
00104     
00105     // returns the log of the max density element in each shell block
00106     signed char * init_pmax(double *);
00107     
00108     // given a matrix, this will convert the matrix to a local matrix if
00109     // it isn't one already, and return that local matrix.  it will also
00110     // set the double* to point to the local matrix's data.
00111     enum Access { Read, Write, Accum };
00112     RefSymmSCMatrix get_local_data(const RefSymmSCMatrix&, double*&, Access);
00113     
00114     // create the initial scf vector.  either use the eigenvectors in
00115     // guess_wfn_, or use a core Hamiltonian guess.  Call this with needv
00116     // equal to 0 if you expect to call it twice with the same geometry
00117     // (eg. when calling from both set_occupations() and init_vector()).
00118     virtual void initial_vector(int needv=1);
00119     
00120     // given the total number of density and fock matrices, figure out
00121     // how much memory that will require and then set the local_dens_
00122     // variable accordingly
00123     void init_mem(int);
00124     
00125     void so_density(const RefSymmSCMatrix& d, double occ, int alp=1);
00126 
00127     // Returns a new'ed allocation vector if it is in the input,
00128     // otherwise null.
00129     int *read_occ(const Ref<KeyVal> &, const char *name, int nirrep);
00130   public:
00131     SCF(StateIn&);
00191     SCF(const Ref<KeyVal>&);
00192     ~SCF();
00193 
00194     void save_data_state(StateOut&);
00195 
00196     RefSCMatrix oso_eigenvectors();
00197     RefDiagSCMatrix eigenvalues();
00198 
00199     int spin_unrestricted(); // return 0
00200     
00201     // return the number of AO Fock matrices needed
00202     virtual int n_fock_matrices() const =0;
00203 
00204     // returns the n'th AO Fock matrix
00205     virtual RefSymmSCMatrix fock(int) =0;
00206 
00207     // return the effective MO fock matrix
00208     virtual RefSymmSCMatrix effective_fock() =0;
00209 
00210     virtual double one_body_energy();
00211     virtual void two_body_energy(double &ec, double &ex);
00212 
00213     void symmetry_changed();
00214 
00215     void obsolete();
00216 
00217     void print(std::ostream&o=ExEnv::out0()) const;
00218 
00219   protected:
00220     // the following are scratch and are not checkpointed
00221     RefSCMatrix oso_scf_vector_;
00222     RefSCMatrix oso_scf_vector_beta_; // only used if !spin_restricted
00223     RefSymmSCMatrix hcore_;
00224 
00225     // //////////////////////////////////////////////////////////////////////
00226     // pure virtual member functions follow
00227     
00228     // tries to automagically guess the MO occupations
00229     virtual void set_occupations(const RefDiagSCMatrix&) =0;
00230     
00231     // //////////////////////////////////////////////////////////////////////
00232     // do setup for SCF calculation
00233     virtual void init_vector() =0;
00234     virtual void done_vector() =0;
00235 
00236     // calculate new density matrices, returns the rms density difference
00237     virtual double new_density() =0;
00238 
00239     // reset density diff matrix and zero out delta G matrix
00240     virtual void reset_density() =0;
00241 
00242     // return the scf electronic energy
00243     virtual double scf_energy() =0;
00244     
00245     // return the DIIS data matrices
00246     virtual Ref<SCExtrapData> extrap_data() =0;
00247     
00248     // form the AO basis fock matrices
00249     virtual void ao_fock(double accuracy) =0;
00250 
00251     // //////////////////////////////////////////////////////////////////////
00252     // do setup for gradient calculation
00253     virtual void init_gradient() =0;
00254     virtual void done_gradient() =0;
00255 
00256     virtual RefSymmSCMatrix lagrangian() =0;
00257     virtual RefSymmSCMatrix gradient_density() =0;
00258     virtual void two_body_deriv(double*) =0;
00259     
00260     // //////////////////////////////////////////////////////////////////////
00261     // do setup for hessian calculation
00262     virtual void init_hessian() =0;
00263     virtual void done_hessian() =0;
00264 
00265   private:
00266     // This experimental function does SVD of Coulomb matrix
00267     // to be used in low-rank reconstruction
00268     void svd_product_basis();
00269 };
00270 
00271 }
00272 
00273 #endif
00274 
00275 // Local Variables:
00276 // mode: c++
00277 // c-file-style: "ETS"
00278 // End:

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