vxb_eval_info.h

00001 //
00002 // vxb_eval_info.h
00003 //
00004 // Copyright (C) 2003 Edward Valeev
00005 //
00006 // Author: Edward Valeev <edward.valeev@chemistry.gatech.edu>
00007 // Maintainer: EV
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 #ifdef __GNUG__
00029 #pragma interface
00030 #endif
00031 
00032 #ifndef _chemistry_qc_mbptr12_vxbevalinfo_h
00033 #define _chemistry_qc_mbptr12_vxbevalinfo_h
00034 
00035 #include <string>
00036 #include <util/misc/string.h>
00037 #include <util/ref/ref.h>
00038 #include <math/scmat/abstract.h>
00039 #include <util/group/memory.h>
00040 #include <chemistry/molecule/energy.h>
00041 #include <chemistry/qc/scf/scf.h>
00042 #include <chemistry/qc/mbptr12/linearr12.h>
00043 #include <chemistry/qc/mbptr12/moindexspace.h>
00044 #include <chemistry/qc/mbptr12/transform_factory.h>
00045 
00046 namespace sc {
00047 
00048 class MBPT2_R12;
00049 
00053 class R12IntEvalInfo : virtual public SavableState {
00054 
00055 public:
00056 
00058   enum StoreMethod { mem_posix = 0, posix = 1, mem_mpi = 2, mpi = 3, mem_only = 4 };
00059 
00060 private:
00061 
00062   Wavefunction* wfn_;     // Wavefunction that owns this
00063   Ref<SCF> ref_;
00064   Ref<Integral> integral_;
00065   Ref<GaussianBasisSet> bs_;
00066   Ref<GaussianBasisSet> bs_aux_;
00067   Ref<GaussianBasisSet> bs_vir_;
00068   Ref<GaussianBasisSet> bs_ri_;
00069   Ref<SCMatrixKit> matrixkit_;
00070   Ref<MessageGrp> msg_;
00071   Ref<MemoryGrp> mem_;
00072   Ref<ThreadGrp> thr_;
00073 
00074   int nocc_;
00075   int nfzc_;
00076   int nfzv_;
00077 
00078   size_t memory_;
00079   bool dynamic_;
00080   double print_percent_;
00081   int debug_;
00082   StoreMethod ints_method_;
00083   std::string ints_file_;
00084   LinearR12::ABSMethod abs_method_;
00085 
00086   int nlindep_aux_;
00087   int nlindep_vir_;
00088   int nlindep_ri_;
00089   
00090   Ref<MOIndexSpace> mo_space_;   // symblocked MO space
00091   Ref<MOIndexSpace> obs_space_;  // energy-sorted MO space
00092   Ref<MOIndexSpace> abs_space_;
00093   Ref<MOIndexSpace> ribs_space_;
00094   Ref<MOIndexSpace> act_occ_space_;
00095   Ref<MOIndexSpace> occ_space_;
00096   Ref<MOIndexSpace> occ_space_symblk_;
00097   Ref<MOIndexSpace> act_vir_space_;
00098   Ref<MOIndexSpace> vir_space_;
00099   Ref<MOIndexSpace> vir_space_symblk_;
00100   Ref<MOIntsTransformFactory> tfactory_;
00101 
00102   // construct the RI basis based on abs_method
00103   void construct_ri_basis_(bool safe);
00104   void construct_ri_basis_ks_(bool safe);
00105   void construct_ri_basis_ksplus_(bool safe);
00106   void construct_ri_basis_ev_(bool safe);
00107   void construct_ri_basis_evplus_(bool safe);
00108   // Uses ri_basis to construct a basis that spans the orthogonal complement to the OBS
00109   void construct_ortho_comp_svd_();
00110   // Returns true if ABS spans OBS
00111   bool abs_spans_obs_();
00112   // Construct eigenvector and eigenvalues sorted by energy
00113   void eigen2_();
00114   // Construct orthog_aux_
00115   void construct_orthog_aux_();
00116   // Construct orthog_vir_
00117   void construct_orthog_vir_();
00118   // Construct orthog_ri_
00119   void construct_orthog_ri_();
00120 
00121 public:
00122   R12IntEvalInfo(StateIn&);
00124   R12IntEvalInfo(MBPT2_R12*);
00125   ~R12IntEvalInfo();
00126 
00127   void save_data_state(StateOut&);
00128 
00131   void set_dynamic(bool dynamic) { dynamic_ = dynamic; };
00133   void set_print_percent(double print_percent) { print_percent_ = print_percent; };
00135   void set_debug_level(int debug) { debug_ = debug; };
00138   void set_ints_method(const StoreMethod method) { ints_method_ = method; };
00141   void set_ints_file(const std::string& filename) { ints_file_ = filename; };
00144   void set_memory(const size_t nbytes);
00147   void set_absmethod(LinearR12::ABSMethod abs_method);
00148 
00149   Wavefunction* wfn() const { return wfn_; };
00150   Ref<SCF> ref() const { return ref_; };
00151   Ref<Integral> integral() const { return integral_; };
00153   Ref<GaussianBasisSet> basis() const { return bs_; };
00155   Ref<GaussianBasisSet> basis_vir() const { return bs_vir_; };
00157   Ref<GaussianBasisSet> basis_ri() const { return bs_ri_; };
00158   Ref<SCMatrixKit> matrixkit() const { return matrixkit_; };
00159   Ref<MemoryGrp> mem() const { return mem_;};
00160   Ref<MessageGrp> msg() const { return msg_;};
00161   Ref<ThreadGrp> thr() const { return thr_;};
00162 
00163   bool dynamic() const { return dynamic_; };
00164   double print_percent() const { return print_percent_; };
00165   int debug_level() const { return debug_; };
00166   const StoreMethod ints_method() const { return ints_method_; };
00167   const std::string& ints_file() const;
00168   const size_t memory() const { return memory_; };
00169 
00170   const int nocc() const { return nocc_;};
00171   const int nocc_act() const { return nocc_ - nfzc_;};
00172   const int nfzc() const { return nfzc_;};
00173   const int nvir() const { return vir_space_->rank();};
00174   const int nvir_act() const { return act_vir_space_->rank();};
00175   const int nfzv() const { return nfzv_;};
00176 
00177   LinearR12::ABSMethod abs_method() const { return abs_method_; };
00178 
00180   Ref<MOIndexSpace> mo_space() const { return mo_space_; };  
00182   Ref<MOIndexSpace> obs_space() const { return obs_space_; };
00184   Ref<MOIndexSpace> act_occ_space() const { return act_occ_space_; };
00186   Ref<MOIndexSpace> act_vir_space() const { return act_vir_space_; };
00188   Ref<MOIndexSpace> occ_space() const { return occ_space_; };
00190   Ref<MOIndexSpace> occ_space_symblk() const { return occ_space_symblk_; };
00192   Ref<MOIndexSpace> vir_space() const { return vir_space_; };
00194   Ref<MOIndexSpace> vir_space_symblk() const { return vir_space_symblk_; };
00196   Ref<MOIndexSpace> abs_space() const { return abs_space_; };
00198   Ref<MOIndexSpace> ribs_space() const { return ribs_space_; };
00200   Ref<MOIntsTransformFactory> tfactory() const { return tfactory_; };
00201   
00203   static Ref<MOIndexSpace> orthog_comp(const Ref<MOIndexSpace>& space1, const Ref<MOIndexSpace>& space2,
00204                                 const std::string& name, double lindep_tol);
00207   static Ref<MOIndexSpace> orthogonalize(const std::string& name, const Ref<GaussianBasisSet>& bs, const Ref<Integral>& integral,
00208                                   OverlapOrthog::OrthogMethod orthog_method, double lindep_tol,
00209                                   int& nlindep);
00210 
00213   static Ref<MOIndexSpace> gen_project(const Ref<MOIndexSpace>& space1, const Ref<MOIndexSpace>& space2,
00214                                        const std::string& name, double lindep_tol);
00215                                        
00217   static void compute_overlap_ints(const Ref<MOIndexSpace>& space1,
00218                             const Ref<MOIndexSpace>& space2,
00219                             RefSCMatrix& S);
00221   static void compute_multipole_ints(const Ref<MOIndexSpace>& space1,
00222                               const Ref<MOIndexSpace>& space2,
00223                               RefSCMatrix& MX,
00224                               RefSCMatrix& MY,
00225                               RefSCMatrix& MZ,
00226                               RefSCMatrix& MXX,
00227                               RefSCMatrix& MYY,
00228                               RefSCMatrix& MZZ);
00229                               
00230 };
00231 
00232 }
00233 
00234 #endif
00235 
00236 // Local Variables:
00237 // mode: c++
00238 // c-file-style: "CLJ"
00239 // End:
00240 
00241 

Generated at Mon Dec 3 23:23:42 2007 for MPQC 2.3.1 using the documentation package Doxygen 1.5.2.