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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