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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/cints/Fock/scf_parsing.cc
 
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/*! \file
 
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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<cstring>
 
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#include<cmath>
 
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#include<libipv1/ip_lib.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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#include"dft_init.h"
 
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namespace psi { namespace CINTS {
 
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void scf_parsing(void)
 
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{
 
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    int errcod;
 
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    char *refstring;
 
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    UserOptions.make_oei = 0;
 
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    UserOptions.make_eri = 0;
 
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    UserOptions.make_fock = 1;
 
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    UserOptions.print_lvl = 0;
 
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    UserOptions.symm_ints = 0;
 
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    UserOptions.make_dft = 0;
 
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    UserOptions.hf_exch = 1.0;
 
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    errcod = ip_string("REFERENCE",&refstring,0);
 
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    if (errcod != IPE_OK)
 
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        throw std::domain_error("REFERENCE keyword is missing");
 
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    else if (!strcmp(refstring,"RHF") || !strcmp(refstring,""))
 
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        UserOptions.reftype = rhf;
 
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    else if (!strcmp(refstring,"ROHF"))
 
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        UserOptions.reftype = rohf;
 
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    else if (!strcmp(refstring,"UHF"))
 
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        UserOptions.reftype = uhf;
 
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    else if (!strcmp(refstring,"RKS")){
 
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        UserOptions.reftype = rhf;
 
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        UserOptions.make_dft = 1;
 
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        dft_init();
 
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    }
 
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    else if (!strcmp(refstring,"UKS")){
 
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        UserOptions.reftype = uhf;
 
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        UserOptions.make_dft = 1;
 
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        dft_init();
 
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    }
 
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    else
 
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        throw std::domain_error("The specified REFERENCE not implemented");
 
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}
 
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};};