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scf.h // // scf.h --- definition of the SCF abstract base class // // Copyright (C) 1996 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_scf_h #define _chemistry_qc_scf_scf_h #ifdef __GNUC__ #pragma interface #endif #include <util/group/thread.h> #include <math/optimize/scextrap.h> #include <chemistry/qc/basis/tbint.h> #include <chemistry/qc/wfn/accum.h> #include <chemistry/qc/wfn/obwfn.h> namespace sc { // ////////////////////////////////////////////////////////////////////////// class SCF: public OneBodyWavefunction { protected: int need_vec_; int compute_guess_; int keep_guess_wfn_; Ref<OneBodyWavefunction> guess_wfn_; int always_use_guess_wfn_; Ref<SelfConsistentExtrapolation> extrap_; Ref<AccumH> accumdih_; Ref<AccumH> accumddh_; int maxiter_; int dens_reset_freq_; int reset_occ_; int local_dens_; size_t storage_; int print_all_evals_; int print_occ_evals_; double level_shift_; Ref<MessageGrp> scf_grp_; Ref<ThreadGrp> threadgrp_; int local_; Ref<TwoBodyInt>* tbis_; // a two body integral evaluator for each thread virtual void init_threads(); virtual void done_threads(); // implement the Compute::compute() function virtual void compute(); // calculate the scf vector, returning the accuracy virtual double compute_vector(double&); // return the DIIS error matrices virtual Ref<SCExtrapError> extrap_error(); // calculate the scf gradient virtual void compute_gradient(const RefSCVector&); // calculate the scf hessian virtual void compute_hessian(const RefSymmSCMatrix&); // returns the log of the max density element in each shell block signed char * init_pmax(double *); // given a matrix, this will convert the matrix to a local matrix if // it isn't one already, and return that local matrix. it will also // set the double* to point to the local matrix's data. enum Access { Read, Write, Accum }; RefSymmSCMatrix get_local_data(const RefSymmSCMatrix&, double*&, Access); // create the initial scf vector. either use the eigenvectors in // guess_wfn_, or use a core Hamiltonian guess. Call this with needv // equal to 0 if you expect to call it twice with the same geometry // (eg. when calling from both set_occupations() and init_vector()). virtual void initial_vector(int needv=1); // given the total number of density and fock matrices, figure out // how much memory that will require and then set the local_dens_ // variable accordingly void init_mem(int); void so_density(const RefSymmSCMatrix& d, double occ, int alp=1); // Returns a new'ed allocation vector if it is in the input, // otherwise null. int *read_occ(const Ref<KeyVal> &, const char *name, int nirrep); public: SCF(StateIn&); SCF(const Ref<KeyVal>&); ~SCF(); void save_data_state(StateOut&); RefSCMatrix oso_eigenvectors(); RefDiagSCMatrix eigenvalues(); int spin_unrestricted(); // return 0 // return the number of AO Fock matrices needed virtual int n_fock_matrices() const =0; // returns the n'th AO Fock matrix virtual RefSymmSCMatrix fock(int) =0; // return the effective MO fock matrix virtual RefSymmSCMatrix effective_fock() =0; virtual double one_body_energy(); virtual void two_body_energy(double &ec, double &ex); void symmetry_changed(); void obsolete(); void print(std::ostream&o=ExEnv::out0()) const; protected: // the following are scratch and are not checkpointed RefSCMatrix oso_scf_vector_; RefSCMatrix oso_scf_vector_beta_; // only used if !spin_restricted RefSymmSCMatrix hcore_; // ////////////////////////////////////////////////////////////////////// // pure virtual member functions follow // tries to automagically guess the MO occupations virtual void set_occupations(const RefDiagSCMatrix&) =0; // ////////////////////////////////////////////////////////////////////// // do setup for SCF calculation virtual void init_vector() =0; virtual void done_vector() =0; // calculate new density matrices, returns the rms density difference virtual double new_density() =0; // reset density diff matrix and zero out delta G matrix virtual void reset_density() =0; // return the scf electronic energy virtual double scf_energy() =0; // return the DIIS data matrices virtual Ref<SCExtrapData> extrap_data() =0; // form the AO basis fock matrices virtual void ao_fock(double accuracy) =0; // ////////////////////////////////////////////////////////////////////// // do setup for gradient calculation virtual void init_gradient() =0; virtual void done_gradient() =0; virtual RefSymmSCMatrix lagrangian() =0; virtual RefSymmSCMatrix gradient_density() =0; virtual void two_body_deriv(double*) =0; // ////////////////////////////////////////////////////////////////////// // do setup for hessian calculation virtual void init_hessian() =0; virtual void done_hessian() =0; }; } #endif // Local Variables: // mode: c++ // c-file-style: "ETS" // End: