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Viewing changes to src/lib/chemistry/qc/intv3/comp1e.cc

  • Committer: Bazaar Package Importer
  • Author(s): Michael Banck
  • Date: 2005-11-27 11:41:49 UTC
  • mfrom: (1.1.2 upstream)
  • Revision ID: james.westby@ubuntu.com-20051127114149-zgz9r3gk50w8ww2q
Tags: 2.3.0-1
http://bugs.debian.org/339232
* New upstream release.
* debian/rules (SONAME): Activate awk snippet for automatic so-name
  detection again, resulting in a bump to `7' and making a `c2a' for
  the C++ allocator change unnecessary; closes: #339232.
* debian/patches/00list (08_gcc-4.0_fixes): Removed, no longer needed.
* debian/rules (test): Remove workarounds, do not abort build if tests
  fail.
* debian/ref: Removed.
* debian/control.in (libsc): Added Conflict against libsc6c2.

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src/lib/chemistry/qc/intv3/comp1e.cc
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#include <math.h>
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#include <util/misc/formio.h>
 
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#include <util/misc/math.h>
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#include <chemistry/qc/intv3/macros.h>
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#include <chemistry/qc/intv3/fjt.h>
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#include <chemistry/qc/intv3/utils.h>
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        AmB = A[xyz] - B[xyz];
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        AmB2 += AmB*AmB;
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        }
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      ss =   pow(3.141592653589793/(exp1+exp2),1.5)
 
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      ss =   pow(M_PI/(exp1+exp2),1.5)
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           * exp(- oozeta * exp1 * exp2 * AmB2);
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      tmp     =  gshell1->coefficient_unnorm(gc1,i)
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               * gshell2->coefficient_unnorm(gc2,j)
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    AmB = A[xyz] - B[xyz];
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    AmB2 += AmB*AmB;
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    }
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  ss =   pow(3.141592653589793/(gshell1->exponent(prim1)
 
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  ss =   pow(M_PI/(gshell1->exponent(prim1)
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                                +gshell2->exponent(prim2)),1.5)
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       * exp(- oozeta * gshell1->exponent(prim1)
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             * gshell2->exponent(prim2) * AmB2);
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        AmB2 += AmB*AmB;
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        }
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      /* The s integral kinetic energy. */
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      ss =   pow(3.141592653589793/(gshell1->exponent(i)
 
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      ss =   pow(M_PI/(gshell1->exponent(i)
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                                    +gshell2->exponent(j)),1.5)
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           * exp(- xi * AmB2);
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      sTs =  ss
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        }
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      /* The auxillary integral coeficients. */
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      auxcoef =   2.0 * 3.141592653589793/(gshell1->exponent(i)
 
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      auxcoef =   2.0 * M_PI/(gshell1->exponent(i)
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                                           +gshell2->exponent(j))
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           * exp(- oozeta * gshell1->exponent(i)
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                 * gshell2->exponent(j) * AmB2);
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        }
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      /* The auxillary integral coeficients. */
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      auxcoef =   2.0 * 3.141592653589793/(gshell1->exponent(i)
 
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      auxcoef =   2.0 * M_PI/(gshell1->exponent(i)
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                                           +gshell2->exponent(j))
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           * exp(- oozeta * gshell1->exponent(i)
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                 * gshell2->exponent(j) * AmB2);
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        }
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      /* The auxillary integral coeficients. */
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      auxcoef =   2.0 * 3.141592653589793/(gshell1->exponent(i)
 
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      auxcoef =   2.0 * M_PI/(gshell1->exponent(i)
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                                           +gshell2->exponent(j))
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           * exp(- oozeta * gshell1->exponent(i)
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                 * gshell2->exponent(j) * AmB2);
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        }
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      /* The auxillary integral coeficients. */
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      auxcoef =   2.0 * 3.141592653589793/(gshell1->exponent(i)
 
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      auxcoef =   2.0 * M_PI/(gshell1->exponent(i)
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                                           +gshell2->exponent(j))
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           * exp(- oozeta * gshell1->exponent(i)
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                 * gshell2->exponent(j) * AmB2);
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        AmB = A[xyz] - B[xyz];
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        AmB2 += AmB*AmB;
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        }
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      ss =   pow(3.141592653589793/(exp1+exp2),1.5)
 
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      ss =   pow(M_PI/(exp1+exp2),1.5)
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           * exp(- oozeta * exp1 * exp2 * AmB2);
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      for (mu=0; mu<3; mu++) sMus[mu] = ss * PmC[mu];
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      tmp     =  gshell1->coefficient_unnorm(gc1,i)