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This is a converted version of the scf test code in the tcgmsg directory that
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solves the Hartree-Fock equations for a cluster of beryllium atoms. The main
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modifications are that this code is uses distributed data instead of
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replicated data and is based on the GA function calls instead of TCGMSG. The
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input is a simple XYZ format file of the form::
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1 Number of beryllium atoms
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Other parameters that control convergence etc. can be found in the cscf.h
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file. The two-electron Fock build does not make use of the 8-fold symmetry of
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the two-electron integrals. The default diagonalization routine makes use of a
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similarity transform so that only a standard eigenvalue problem needs to be
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solved. A direct solution using a generalized eigenvalue solver can be had by
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setting the USE_TRANSFORM compiler directive to 0 in the top of the scf.F
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A larger system containing 16 atoms has also been included in this directory.
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To run the larger problem, just copy the file be16.inpt to be.inpt and run the