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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/input/freeze_orbs.cc
 
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/*! \file
 
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    \ingroup INPUT
 
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    \brief Enter brief description of file here
 
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*/
 
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#define EXTERN
 
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#include <cstdio>
 
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#include <cstring>
 
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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 "input.h"
 
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#include "global.h"
 
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#include "defines.h"
 
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namespace psi { namespace input {
 
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void freeze_core()
 
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{
 
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  int large = 0;
 
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  int atom;
 
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  if (!strcmp(frozen_core,"FALSE") ||
 
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      !strcmp(frozen_core,"NO")) {
 
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    nfzc = 0;
 
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    return;
 
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  }
 
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  else if (!strcmp(frozen_core,"TRUE") ||
 
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           !strcmp(frozen_core,"YES") ||
 
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           !strcmp(frozen_core,"SMALL") ||
 
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           !strcmp(frozen_core,"LARGE")) {
 
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      if (!strcmp(frozen_core,"LARGE"))
 
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        large = 1;
 
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      nfzc = 0;
 
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      for(atom=0; atom<num_atoms; atom++) {
 
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        /* H - He */
 
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        if (nuclear_charges[atom] < 2.1)
 
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          continue;
 
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        /* Li - Ne */
 
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        else if (nuclear_charges[atom] > 2.9 && nuclear_charges[atom] < 10.1)
 
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          nfzc++;
 
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        /* Na - Ar */
 
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        else if (nuclear_charges[atom] > 10.9 && nuclear_charges[atom] < 18.1)
 
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          if (large)
 
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            nfzc += 5;
 
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          else
 
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            nfzc++;
 
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        else
 
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          punt("Cannot freeze core automatically for fourth and higher row elements yet");
 
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      }
 
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  }
 
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  else if (frozen_core[0] >= '0' && frozen_core[0] <= '9') {
 
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    nfzc = atoi(frozen_core);
 
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  }
 
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  else
 
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    punt("Invalid value for FREEZE_CORE");
 
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}
 
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void freeze_virt()
 
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{
 
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  if (!strcmp(frozen_virt,"FALSE") ||
 
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      !strcmp(frozen_virt,"NO")) {
 
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    nfzv = 0;
 
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    return;
 
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  }
 
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  else if (frozen_virt[0] >= '0' && frozen_virt[0] <= '9') {
 
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    nfzv = atoi(frozen_virt);
 
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  }
 
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  else
 
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    punt("Invalid value for FREEZE_VIRT");
 
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}
 
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}} // namespace psi::input