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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 <util/ref/ref.h>
00036 #include <math/scmat/abstract.h>
00037 #include <util/group/memory.h>
00038 #include <chemistry/molecule/energy.h>
00039 #include <chemistry/qc/scf/scf.h>
00040 
00041 namespace sc {
00042 
00043 class MBPT2_R12;
00044 
00048 class R12IntEvalInfo : virtual public SavableState {
00049 
00050 public:
00051 
00052   enum StoreMethod { mem_posix = 0, posix = 1, mem_mpi = 2, mpi = 3, mem_only = 4 };
00053 
00054 private:
00055 
00056   MolecularEnergy* mole_;     // MolecularEnergy that owns this
00057   Ref<SCF> ref_;
00058   Ref<Integral> integral_;
00059   Ref<GaussianBasisSet> bs_;
00060   Ref<GaussianBasisSet> bs_aux_;
00061   Ref<SCMatrixKit> matrixkit_;
00062   Ref<MessageGrp> msg_;
00063   Ref<MemoryGrp> mem_;
00064   Ref<ThreadGrp> thr_;
00065 
00066   int nocc_;
00067   int nocc_act_;
00068   int nfzc_;
00069   int nfzv_;
00070   int noso_;
00071 
00072   size_t memory_;
00073   bool dynamic_;
00074   int debug_;
00075   StoreMethod ints_method_;
00076   char* ints_file_;
00077 
00078   RefSCMatrix scf_vec_;
00079   RefDiagSCMatrix evals_;
00080   RefDiagSCMatrix occs_;
00081   int* orbsym_;
00082 
00083   void eigen_(RefDiagSCMatrix& evals, RefSCMatrix& scf_vec, RefDiagSCMatrix& occs, int*& orbsym);
00084 
00085 public:
00086   R12IntEvalInfo(StateIn&);
00087   R12IntEvalInfo(MBPT2_R12*);
00088   ~R12IntEvalInfo();
00089 
00090   void save_data_state(StateOut&);
00091 
00092   void set_dynamic(bool dynamic) { dynamic_ = dynamic; };
00093   void set_debug_level(int debug) { debug_ = debug; };
00094   void set_ints_method(const StoreMethod method) { ints_method_ = method; };
00095   void set_ints_file(const char* filename) { ints_file_ = strdup(filename); };
00096   void set_memory(size_t nbytes) { if (nbytes >= 0) memory_ = nbytes; };
00097 
00098   MolecularEnergy* mole() const { return mole_; };
00099   Ref<SCF> ref() const { return ref_; };
00100   Ref<Integral> integral() const { return integral_; };
00101   Ref<GaussianBasisSet> basis() const { return bs_; };
00102   Ref<GaussianBasisSet> basis_aux() const { return bs_aux_; };
00103   Ref<SCMatrixKit> matrixkit() const { return matrixkit_; };
00104   Ref<MemoryGrp> mem() const { return mem_;};
00105   Ref<MessageGrp> msg() const { return msg_;};
00106   Ref<ThreadGrp> thr() const { return thr_;};
00107 
00108   bool dynamic() const { return dynamic_; };
00109   int debug_level() const { return debug_; };
00110   const StoreMethod ints_method() const { return ints_method_; };
00111   char* ints_file() const;
00112   const size_t memory() const { return memory_; };
00113 
00114   const int nocc() const { return nocc_;};
00115   const int nocc_act() const { return nocc_act_;};
00116   const int noso() const { return noso_;};
00117   const int nfzc() const { return nfzc_;};
00118   const int nfzv() const { return nfzv_;};
00119 
00120   RefSCMatrix scf_vec() const { return scf_vec_; };
00121   RefDiagSCMatrix evals() const { return evals_; };
00122   int *orbsym() const { return orbsym_; };
00123   
00125   void compute_multipole_ints(RefSymmSCMatrix& MX,
00126                               RefSymmSCMatrix& MY,
00127                               RefSymmSCMatrix& MZ,
00128                               RefSymmSCMatrix& MXX,
00129                               RefSymmSCMatrix& MYY,
00130                               RefSymmSCMatrix& MZZ);
00131                               
00132 };
00133 
00134 }
00135 
00136 #endif
00137 
00138 // Local Variables:
00139 // mode: c++
00140 // c-file-style: "CLJ"
00141 // End:
00142 
00143 

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