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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/misc/string.h> 00036 #include <util/ref/ref.h> 00037 #include <math/scmat/abstract.h> 00038 #include <util/group/memory.h> 00039 #include <chemistry/molecule/energy.h> 00040 #include <chemistry/qc/scf/scf.h> 00041 00042 namespace sc { 00043 00044 class MBPT2_R12; 00045 00049 class R12IntEvalInfo : virtual public SavableState { 00050 00051 public: 00052 00053 enum StoreMethod { mem_posix = 0, posix = 1, mem_mpi = 2, mpi = 3, mem_only = 4 }; 00054 00055 private: 00056 00057 MolecularEnergy* mole_; // MolecularEnergy that owns this 00058 Ref<SCF> ref_; 00059 Ref<Integral> integral_; 00060 Ref<GaussianBasisSet> bs_; 00061 Ref<GaussianBasisSet> bs_aux_; 00062 Ref<SCMatrixKit> matrixkit_; 00063 Ref<MessageGrp> msg_; 00064 Ref<MemoryGrp> mem_; 00065 Ref<ThreadGrp> thr_; 00066 00067 int nocc_; 00068 int nocc_act_; 00069 int nfzc_; 00070 int nfzv_; 00071 int noso_; 00072 00073 size_t memory_; 00074 bool dynamic_; 00075 int debug_; 00076 StoreMethod ints_method_; 00077 char* ints_file_; 00078 00079 RefSCMatrix scf_vec_; 00080 RefDiagSCMatrix evals_; 00081 RefDiagSCMatrix occs_; 00082 int* orbsym_; 00083 00084 void eigen_(RefDiagSCMatrix& evals, RefSCMatrix& scf_vec, RefDiagSCMatrix& occs, int*& orbsym); 00085 00086 public: 00087 R12IntEvalInfo(StateIn&); 00088 R12IntEvalInfo(MBPT2_R12*); 00089 ~R12IntEvalInfo(); 00090 00091 void save_data_state(StateOut&); 00092 00093 void set_dynamic(bool dynamic) { dynamic_ = dynamic; }; 00094 void set_debug_level(int debug) { debug_ = debug; }; 00095 void set_ints_method(const StoreMethod method) { ints_method_ = method; }; 00096 void set_ints_file(const char* filename) { ints_file_ = strdup(filename); }; 00097 void set_memory(size_t nbytes) { if (nbytes >= 0) memory_ = nbytes; }; 00098 00099 MolecularEnergy* mole() const { return mole_; }; 00100 Ref<SCF> ref() const { return ref_; }; 00101 Ref<Integral> integral() const { return integral_; }; 00102 Ref<GaussianBasisSet> basis() const { return bs_; }; 00103 Ref<GaussianBasisSet> basis_aux() const { return bs_aux_; }; 00104 Ref<SCMatrixKit> matrixkit() const { return matrixkit_; }; 00105 Ref<MemoryGrp> mem() const { return mem_;}; 00106 Ref<MessageGrp> msg() const { return msg_;}; 00107 Ref<ThreadGrp> thr() const { return thr_;}; 00108 00109 bool dynamic() const { return dynamic_; }; 00110 int debug_level() const { return debug_; }; 00111 const StoreMethod ints_method() const { return ints_method_; }; 00112 char* ints_file() const; 00113 const size_t memory() const { return memory_; }; 00114 00115 const int nocc() const { return nocc_;}; 00116 const int nocc_act() const { return nocc_act_;}; 00117 const int noso() const { return noso_;}; 00118 const int nfzc() const { return nfzc_;}; 00119 const int nfzv() const { return nfzv_;}; 00120 00121 RefSCMatrix scf_vec() const { return scf_vec_; }; 00122 RefDiagSCMatrix evals() const { return evals_; }; 00123 int *orbsym() const { return orbsym_; }; 00124 00126 void compute_multipole_ints(RefSymmSCMatrix& MX, 00127 RefSymmSCMatrix& MY, 00128 RefSymmSCMatrix& MZ, 00129 RefSymmSCMatrix& MXX, 00130 RefSymmSCMatrix& MYY, 00131 RefSymmSCMatrix& MZZ); 00132 00133 }; 00134 00135 } 00136 00137 #endif 00138 00139 // Local Variables: 00140 // mode: c++ 00141 // c-file-style: "CLJ" 00142 // End: 00143 00144

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