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This is a converted version of the scf test code in the tcgmsg directory that
solves the Hartree-Fock equations for a cluster of beryllium atoms. The main
modifications are that this code is uses distributed data instead of
replicated data and is based on the GA function calls instead of TCGMSG. The
input is a simple XYZ format file of the form::
1 Number of beryllium atoms
2 Blank line
3 4 x y z
4 4 x y z
.
.
.
Other parameters that control convergence etc. can be found in the cscf.h
file. The two-electron Fock build does not make use of the 8-fold symmetry of
the two-electron integrals. The default diagonalization routine makes use of a
similarity transform so that only a standard eigenvalue problem needs to be
solved. A direct solution using a generalized eigenvalue solver can be had by
setting the USE_TRANSFORM compiler directive to 0 in the top of the scf.F
file.
A larger system containing 16 atoms has also been included in this directory.
To run the larger problem, just copy the file be16.inpt to be.inpt and run the
code.
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