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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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src/bin/psimrcc/manybody.h
 
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#ifndef _psi_src_bin_psimrcc_ccmanybody_h
 
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#define _psi_src_bin_psimrcc_ccmanybody_h
 
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/***************************************************************************
 
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 *  PSIMRCC : Copyright (C) 2007 by Francesco Evangelista and Andrew Simmonett
 
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 *  frank@ccc.uga.edu   andysim@ccc.uga.edu
 
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 *  A multireference coupled cluster code
 
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 ***************************************************************************/
 
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/*********************************************************
 
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  CCManyBody Class
 
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  1) Purpose
 
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    This class is used to do the basic operations that any
 
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    manybody code requires: compute the Fock matrix, denominators.
 
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    However, this implementation is specifically designed to
 
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    handle multireference cases
 
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  2) Use
 
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  3) Details
 
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  4) Uses
 
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    MOInfo class
 
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    STL <vector>
 
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*********************************************************/
 
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#include <cmath>
 
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#include <vector>
 
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#include <string>
 
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#include <libciomr/libciomr.h>
 
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#include <libqt/qt.h>
 
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namespace psi{ namespace psimrcc{
 
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enum TriplesType          {pt2,ccsd,ccsd_t,ccsdt_1a,ccsdt_1b,ccsdt_2,ccsdt_3,ccsdt};
 
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enum TriplesCouplingType  {nocoupling,linear,quadratic,cubic};
 
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/**
 
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 *      @author Francesco Evangelista <frank@ccc.uga.edu>
 
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*/
 
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class CCManyBody{
 
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public:
 
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  CCManyBody();
 
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  virtual ~CCManyBody();
 
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  void        generate_integrals();
 
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  void        generate_denominators();
 
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  void        compute_reference_energy();
 
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  void        make_fock_matrix();
 
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  void        make_denominators();
 
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  void        print_method(const char* text);
 
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  void        zero_internal_amps();
 
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  void        zero_t1_internal_amps();
 
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  void        zero_internal_delta_amps();
 
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protected:
 
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  // Effective Hamiltonian and the correpsonding eigenvectors
 
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  void        print_eigensystem(int ndets, double** Heff,double*& eigenvector);
 
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  double      diagonalize_Heff(int root,int ndets, double** Heff,double*& eigenvector, bool initial);
 
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  void        sort_eigensystem(int ndets,double*& real,double*& imaginary,double**& left,double**& right);
 
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  double      c_H_c(int ndets, double** H,double*& c);
 
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  double*     zeroth_order_eigenvector;
 
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  double*     eigenvector;
 
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  double**    Heff;
 
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  double**    Heff_mrpt2;
 
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  // Effective Hamiltonian and the correpsonding eigenvectors
 
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  double      current_energy;
 
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  double      delta_energy;
 
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  double      cas_energy;
 
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  double      old_energy;
 
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  double      huge;
 
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  double      total_time;
 
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  double      norm_amps;
 
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  double      delta_t1_amps;
 
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  double      delta_t2_amps;
 
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  int         diis_step;
 
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  TriplesType         triples_type;
 
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  TriplesCouplingType triples_coupling_type;
 
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  void generate_triples_denominators();
 
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  void generate_d3_ijk(double***& d3,bool alpha_i,bool alpha_j,bool alpha_k);
 
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  void generate_d3_abc(double***& d3,bool alpha_a,bool alpha_b,bool alpha_c);
 
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  void deallocate_triples_denominators();
 
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  double***  d3_ooo;
 
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  double***  d3_ooO;
 
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  double***  d3_oOO;
 
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  double***  d3_OOO;
 
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  double***  d3_vvv;
 
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  double***  d3_vvV;
 
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  double***  d3_vVV;
 
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  double***  d3_VVV;
 
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};
 
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}} /* End Namespaces */
 
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#endif // _psi_src_bin_psimrcc_ccmanybody_h