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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/cints/Tools/symm.cc
 
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/*! \file symm.cc
 
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    \ingroup CINTS
 
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    \brief Enter brief description of file here 
 
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*/
 
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#include<cstdio>
 
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#include<cstdlib>
 
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#include<libipv1/ip_lib.h>
 
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#include<libciomr/libciomr.h>
 
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#include<libchkpt/chkpt.h>
 
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#include<libint/libint.h>
 
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#include"defines.h"
 
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#define EXTERN
 
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#include"global.h"
 
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#include <stdexcept>
 
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namespace psi { namespace CINTS {
 
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/*-------------------------------
 
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  Explicit function declarations
 
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 -------------------------------*/
 
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static void init_dp_table(void);
 
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void init_symmetry()
 
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{
 
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  int i, j, count;
 
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  Symmetry.symlabel = chkpt_rd_sym_label();
 
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  Symmetry.nirreps = chkpt_rd_nirreps();
 
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  Symmetry.num_so = chkpt_rd_nso();
 
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  Symmetry.num_unique_atoms = chkpt_rd_num_unique_atom();
 
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  Symmetry.num_unique_shells = chkpt_rd_num_unique_shell();
 
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  Symmetry.atom_positions = chkpt_rd_atom_position();
 
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  Symmetry.ua2a = chkpt_rd_ua2a();
 
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  Symmetry.us2s = chkpt_rd_us2s();
 
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  Symmetry.sopi = chkpt_rd_sopi();
 
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  Symmetry.sym_oper = chkpt_rd_symoper();
 
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  Symmetry.irr_labels = chkpt_rd_irr_labs();
 
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  Symmetry.ict = chkpt_rd_ict();
 
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  Symmetry.cartrep = chkpt_rd_cartrep();
 
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  Symmetry.cdsalcpi = chkpt_rd_cdsalcpi();
 
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  Symmetry.cdsalc2cd = chkpt_rd_cdsalc2cd();
 
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  Symmetry.cdsalc_ioffset = init_int_array(Symmetry.nirreps);
 
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  Symmetry.cdsalc_ioffset[0] = 0;
 
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  for(i=1;i<Symmetry.nirreps;i++)
 
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    Symmetry.cdsalc_ioffset[i] = Symmetry.cdsalc_ioffset[i-1] + Symmetry.cdsalcpi[i-1];
 
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  if (Symmetry.nirreps) {
 
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  /* Symmetry.dp_table = */ init_dp_table();
 
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#if SCF_ONLY
 
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    if (Symmetry.nirreps < 4)
 
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      UserOptions.scf_only = 0;
 
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    if (UserOptions.scf_only) {
 
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      Symmetry.so2symblk = init_int_array(Symmetry.num_so);
 
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      count = 0;
 
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      for(i=0;i<Symmetry.nirreps;i++)
 
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        for(j=0;j<Symmetry.sopi[i];j++)
 
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          Symmetry.so2symblk[count++] = i;
 
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    }
 
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#endif
 
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  }
 
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  return;
 
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}
 
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void cleanup_symmetry()
 
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{
 
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  if (Symmetry.nirreps > 1)
 
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    free_int_matrix(Symmetry.dp_table);
 
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  free(Symmetry.sopi);
 
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  free_block(Symmetry.usotao);
 
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  free(Symmetry.us2s);
 
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  free(Symmetry.atom_positions);
 
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  free(Symmetry.cartrep);
 
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  return;
 
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}
 
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/*!----------------------------------------------------------------------
 
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  Compute direct product multiplication table for the given point group
 
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  NOTE: This matrix is really pointless at the moment, I left it here
 
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  just in case
 
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 ----------------------------------------------------------------------*/
 
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void init_dp_table(void)
 
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{
 
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  int i,j;
 
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  Symmetry.dp_table = init_int_matrix(Symmetry.nirreps,
 
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                                      Symmetry.nirreps);
 
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  for(i=0;i<Symmetry.nirreps;i++)
 
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    for(j=0;j<i;j++) {
 
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      /*------------------------------------------------------------
 
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        The line below works only in a case of Abelian point group!
 
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        Have to do honest multiplication of rows of character table
 
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        if non-Abelian groups to be used
 
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       ------------------------------------------------------------*/
 
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      Symmetry.dp_table[i][j] = Symmetry.dp_table[j][i] = i ^ j;
 
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    }
 
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  return;
 
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}
 
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};};