mbpt.h

//
// mbpt.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Ida Nielsen <ibniels@kemi.aau.dk>
// 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_mbpt_mbpt_h
#define _chemistry_qc_mbpt_mbpt_h
 
#ifdef __GNUC__
#pragma interface
#endif
 
#include <util/group/memory.h>
#include <util/group/message.h>
#include <util/group/thread.h>
#include <chemistry/qc/basis/obint.h>
#include <chemistry/qc/basis/tbint.h>
#include <chemistry/qc/scf/scf.h>
 
namespace sc {
 
// //////////////////////////////////////////////////////////////////////////
 
class MBPT2: public Wavefunction {
  protected:
#define ref_to_mp2_acc 100.0
 
    Ref<SCF> reference_;
    Ref<MemoryGrp> mem;
    int nfzc, nfzv;
    size_t mem_alloc;
 
    double cphf_epsilon_;
    int eliminate_in_gmat_;
    const double *intbuf_;
    Ref<TwoBodyInt> tbint_;
    Ref<TwoBodyInt> *tbints_;
    Ref<TwoBodyDerivInt> *tbintder_;
    int nbasis;
    int noso;
    Ref<MessageGrp> msg_;
    int nvir, nocc, nsocc;
 
    Ref<ThreadGrp> thr_;
 
    // use a dynamic load balance algorithm if possible if true
    // (will not work if messagegrp not thread safe and
    // memorygrp needs catchup to work)
    int dynamic_;
 
    // control how frequently progress is printed
    double print_percent_;
 
    // The maximum number of orbitals in a pass.
    int max_norb_;
 
    // the irreps of the orbitals and the offset within the irrep
    int *symorb_irrep_;
    int *symorb_num_;
 
    char *method_;
    char *algorithm_;
    // if do_d1_ is true, D1(MP2) will be computed even if the gradient is not
    int do_d1_;
    // if do_d2_ is true, D2(MP1) will be computed 
    int do_d2_;
    
    int nfuncmax;
 
    double hf_energy_;
    RefSCVector hf_gradient_;
 
    double restart_ecorr_;
    int restart_orbital_v1_;
    int restart_orbital_memgrp_;
 
  protected:
    void init_variables();
 
    // implement the Compute::compute() function
    void compute();
 
    // Fill in the eigenvectors and eigenvalues (Guest & Saunders general
    // form is used for the Fock matrix in the open shell case).
    void eigen(RefDiagSCMatrix &vals, RefSCMatrix &vecs,
               RefDiagSCMatrix &occs);
 
    // calculate the opt2 energy using algorithm v1
    void compute_hsos_v1();
 
    // calculate the opt2 energy using algorithm v2
    distsize_t compute_v2_memory(int ni,
                             int nfuncmax, int nbfme, int nshell,
                             int ndocc, int nsocc, int nvir, int nproc);
    void compute_hsos_v2();
 
    // calculate the opt2 energy using the load balanced version of v2
    void compute_hsos_v2_lb();
 
    // calculate the closed shell mp2 energy and gradient
    int compute_cs_batchsize(size_t mem_static, int nocc_act);
    // distsize_t is used to allow memory requirements to be
    // estimated by starting the calculation on a single processor
    distsize_t compute_cs_dynamic_memory(int ni, int nocc_act);
    int make_cs_gmat(RefSymmSCMatrix& Gmat, double *DPmat);
    int make_cs_gmat_new(RefSymmSCMatrix& Gmat, const RefSymmSCMatrix& DPmat);
    void form_max_dens(double *DPmat, signed char *maxp);
    int init_cs_gmat();
    void done_cs_gmat();
    int make_g_d_nor(RefSymmSCMatrix& Gmat,
                     double *DPmat, const double *mgdbuff);
    void cs_cphf(double **scf_vector,
                 double *Laj, double *eigval, RefSCMatrix& P2aj);
    void s2pdm_contrib(const double *intderbuf, double *PHF,
                       double *P2AO, double **hf_ginter, double **ginter);
    void hcore_cs_grad(double *PHF, double *PMP2,
                       double **hf_ginter, double **ginter);
    void overlap_cs_grad(double *WHF, double *WMP2,
                         double **hf_ginter, double **ginter);
    void compute_cs_grad();
  public:
    MBPT2(StateIn&);
    MBPT2(const Ref<KeyVal>&);
    ~MBPT2();
 
    void save_data_state(StateOut&);
 
    Ref<SCF> ref() { return reference_; }
    double ref_energy();
    double corr_energy();
    RefSCVector ref_energy_gradient();
    RefSCVector corr_energy_gradient();
 
    int nelectron();
 
    int nfzcore() const { return nfzc; };
    int nfzvirt() const { return nfzv; };
 
    RefSymmSCMatrix density();
    int spin_polarized();
 
    int gradient_implemented() const;
    int value_implemented() const;
 
    void symmetry_changed();
 
    // override compute's obsolete so we can call the reference's obsolete
    void obsolete();
 
    void print(std::ostream&o=ExEnv::out0()) const;
};
 
}
 
#endif
 
// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End: