mbpt.h

00001 //
00002 // mbpt.h
00003 //
00004 // Copyright (C) 1996 Limit Point Systems, Inc.
00005 //
00006 // Author: Ida Nielsen <ibniels@kemi.aau.dk>
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_mbpt_mbpt_h
00029 #define _chemistry_qc_mbpt_mbpt_h
00030 
00031 #ifdef __GNUC__
00032 #pragma interface
00033 #endif
00034 
00035 #include <util/group/memory.h>
00036 #include <util/group/message.h>
00037 #include <util/group/thread.h>
00038 #include <chemistry/qc/basis/obint.h>
00039 #include <chemistry/qc/basis/tbint.h>
00040 #include <chemistry/qc/scf/scf.h>
00041 
00042 namespace sc {
00043 
00044 // //////////////////////////////////////////////////////////////////////////
00045 
00048 class MBPT2: public Wavefunction {
00049   protected:
00050 #define ref_to_mp2_acc 100.0
00051 
00052     Ref<SCF> reference_;
00053     Ref<MemoryGrp> mem;
00054     int nfzc, nfzv;
00055     size_t mem_alloc;
00056 
00057     double cphf_epsilon_;
00058     int eliminate_in_gmat_;
00059     const double *intbuf_;
00060     Ref<TwoBodyInt> tbint_;
00061     Ref<TwoBodyInt> *tbints_;
00062     Ref<TwoBodyDerivInt> *tbintder_;
00063     int nbasis;
00064     int noso;
00065     Ref<MessageGrp> msg_;
00066     int nvir, nocc, nsocc;
00067 
00068     Ref<ThreadGrp> thr_;
00069 
00070     // use a dynamic load balance algorithm if possible if true
00071     // (will not work if messagegrp not thread safe and
00072     // memorygrp needs catchup to work)
00073     int dynamic_;
00074 
00075     // control how frequently progress is printed
00076     double print_percent_;
00077 
00078     // The maximum number of orbitals in a pass.
00079     int max_norb_;
00080 
00081     // the irreps of the orbitals and the offset within the irrep
00082     int *symorb_irrep_;
00083     int *symorb_num_;
00084 
00085     char *method_;
00086     char *algorithm_;
00087     // if do_d1_ is true, D1(MP2) will be computed even if the gradient is not
00088     int do_d1_;
00089     // if do_d2_ is true, D2(MP1) will be computed 
00090     int do_d2_;
00091     
00092     int nfuncmax;
00093 
00094     double hf_energy_;
00095     RefSCVector hf_gradient_;
00096 
00097     double restart_ecorr_;
00098     int restart_orbital_v1_;
00099     int restart_orbital_memgrp_;
00100 
00101   protected:
00102     void init_variables();
00103 
00104     // implement the Compute::compute() function
00105     void compute();
00106 
00107     // Fill in the eigenvectors and eigenvalues (Guest & Saunders general
00108     // form is used for the Fock matrix in the open shell case).
00109     void eigen(RefDiagSCMatrix &vals, RefSCMatrix &vecs,
00110                RefDiagSCMatrix &occs);
00111 
00112     // calculate the opt2 energy using algorithm v1
00113     void compute_hsos_v1();
00114 
00115     // calculate the opt2 energy using algorithm v2
00116     distsize_t compute_v2_memory(int ni,
00117                              int nfuncmax, int nbfme, int nshell,
00118                              int ndocc, int nsocc, int nvir, int nproc);
00119     void compute_hsos_v2();
00120 
00121     // calculate the opt2 energy using the load balanced version of v2
00122     void compute_hsos_v2_lb();
00123 
00124     // calculate the closed shell mp2 energy and gradient
00125     int compute_cs_batchsize(size_t mem_static, int nocc_act);
00126     // distsize_t is used to allow memory requirements to be
00127     // estimated by starting the calculation on a single processor
00128     distsize_t compute_cs_dynamic_memory(int ni, int nocc_act);
00129     int make_cs_gmat(RefSymmSCMatrix& Gmat, double *DPmat);
00130     int make_cs_gmat_new(RefSymmSCMatrix& Gmat, const RefSymmSCMatrix& DPmat);
00131     void form_max_dens(double *DPmat, signed char *maxp);
00132     int init_cs_gmat();
00133     void done_cs_gmat();
00134     int make_g_d_nor(RefSymmSCMatrix& Gmat,
00135                      double *DPmat, const double *mgdbuff);
00136     void cs_cphf(double **scf_vector,
00137                  double *Laj, double *eigval, RefSCMatrix& P2aj);
00138     void s2pdm_contrib(const double *intderbuf, double *PHF,
00139                        double *P2AO, double **hf_ginter, double **ginter);
00140     void hcore_cs_grad(double *PHF, double *PMP2,
00141                        double **hf_ginter, double **ginter);
00142     void overlap_cs_grad(double *WHF, double *WMP2,
00143                          double **hf_ginter, double **ginter);
00144     void compute_cs_grad();
00145   public:
00146     MBPT2(StateIn&);
00230     MBPT2(const Ref<KeyVal>&);
00231     ~MBPT2();
00232 
00233     void save_data_state(StateOut&);
00234 
00235     Ref<SCF> ref() { return reference_; }
00236     double ref_energy();
00237     double corr_energy();
00238     RefSCVector ref_energy_gradient();
00239     RefSCVector corr_energy_gradient();
00240 
00241     int nelectron();
00242 
00243     int nfzcore() const { return nfzc; };
00244     int nfzvirt() const { return nfzv; };
00245 
00246     RefSymmSCMatrix density();
00247     int spin_polarized();
00248 
00249     int gradient_implemented() const;
00250     int value_implemented() const;
00251 
00252     void symmetry_changed();
00253 
00254     // override compute's obsolete so we can call the reference's obsolete
00255     void obsolete();
00256 
00257     void print(std::ostream&o=ExEnv::out0()) const;
00258 };
00259 
00260 }
00261 
00262 #endif
00263 
00264 // Local Variables:
00265 // mode: c++
00266 // c-file-style: "CLJ"
00267 // End:

Generated at Mon Dec 3 23:23:38 2007 for MPQC 2.3.1 using the documentation package Doxygen 1.5.2.