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  • Committer: Bazaar Package Importer
  • Author(s): Michael Banck, Michael Banck, Daniel Leidert
  • Date: 2009-02-23 00:12:02 UTC
  • mfrom: (1.1.2 upstream)
  • Revision ID: james.westby@ubuntu.com-20090223001202-rutldoy3dimfpesc
Tags: 3.4.0-1
* New upstream release.

[ Michael Banck ]
* debian/patches/01_DESTDIR.dpatch: Refreshed.
* debian/patches/02_FHS.dpatch: Removed, applied upstream.
* debian/patches/03_debian_docdir: Likewise.
* debian/patches/04_man.dpatch: Likewise.
* debian/patches/06_466828_fix_gcc_43_ftbfs.dpatch: Likewise.
* debian/patches/07_464867_move_executables: Fixed and refreshed.
* debian/patches/00list: Adjusted.
* debian/control: Improved description.
* debian/patches-held: Removed.
* debian/rules (install/psi3): Do not ship the ruby bindings for now.

[ Daniel Leidert ]
* debian/rules: Fix txtdir via DEB_MAKE_INSTALL_TARGET.
* debian/patches/01_DESTDIR.dpatch: Refreshed.

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Lines of Context:
src/bin/psimrcc/sort.h
 
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#ifndef _psi_src_bin_psimrcc_ccsort_h
 
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#define _psi_src_bin_psimrcc_ccsort_h
 
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/**
 
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 *  @file sort.h
 
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 *  @ingroup (PSIMRCC)
 
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*/
 
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#include <iostream>
 
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#include <map>
 
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#include <vector>
 
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#include "blas.h"
 
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namespace psi{ namespace psimrcc{
 
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#define INDEX(i,j) ((i>j) ? (ioff[(i)]+(j)) : (ioff[(j)]+(i)))
 
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#define four(i,j,k,l) INDEX(INDEX(i,j),INDEX(k,l))
 
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typedef std::vector<std::pair<CCMatrix*,int> > MatrixBlks;
 
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typedef std::vector<std::pair<CCMatrix*,int> >::iterator MatBlksIt;
 
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enum SortAlgorithm {in_core_sort,out_of_core_sort,mrpt2_sort};
 
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/** 
 
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 *  @class CCSort
 
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 *  @brief Grabs the MO integrals from CCTransform and fills the CCMatrix objects in CCBLAS
 
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*/
 
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class CCSort{
 
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public:
 
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  CCSort(SortAlgorithm algorithm);
 
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  ~CCSort();
 
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private:
 
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  void init();
 
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  void cleanup();
 
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  // In-core algorithm
 
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  void   build_integrals_in_core();
 
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  void   frozen_core_energy_in_core();
 
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  void   sort_integrals_in_core();
 
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  void   form_two_electron_integrals_in_core(MatrixMap::iterator& iter);
 
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  void   form_fock_in_core(MatrixMap::iterator& iter);
 
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  double add_fock_two_in_core(int p, int q, int k, bool exchange);
 
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  // Out-of-core algorithm
 
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  void   build_integrals_out_of_core();
 
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  void   frozen_core_energy_out_of_core();
 
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  void   sort_integrals_out_of_core(int first_irrep, int last_irrep, MatrixBlks& to_be_processed);
 
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  void   form_fock_out_of_core(CCMatrix* Matrix, int h);
 
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  void   form_two_electron_integrals_out_of_core(CCMatrix* Matrix, int h);
 
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  double add_fock_two_out_of_core(int p, int q, int k, bool exchange);
 
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  void   setup_out_of_core_list(MatMapIt& mat_it,int& mat_irrep,MatMapIt& mat_end,MatrixBlks&  to_be_processed);
 
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  void   dump_integrals_to_disk(MatrixBlks& to_be_processed);
 
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  // MRPT2 algorithm
 
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  void   build_integrals_mrpt2();
 
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  void   frozen_core_energy_mrpt2();
 
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  void   allocate_and_sort_integrals_mrpt2();
 
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  void   allocate_amplitudes_mrpt2();
 
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  void   form_two_electron_integrals_mrpt2(MatrixMap::iterator& iter);
 
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  void   form_fock_mrpt2(MatrixMap::iterator& iter);
 
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  double add_fock_two_mrpt2(int p, int q, int k, bool exchange);
 
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  // Data
 
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  int       nfzc;
 
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  double    efzc;
 
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  int*      frozen_core;
 
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};
 
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extern CCSort *sorter;
 
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}} /* End Namespaces */
 
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#endif // _psi_src_bin_psimrcc_ccsort_h