Estimates of the radial wave functions are taken from the file wfn.inp, if provided. Otherwise, hydrogenic estimates are used.
Upon completion (either a maximum of 200 iterations or a change in
the weighted average energy of less that a.u., in default
mode) an updated wfn.out file is produced. During the course
of the calculation an intermediate orbital results are written to the
wfn.out file, for restart purposes in case of process termination
for some reason.
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Figure 6.12 shows the data structure of the interaction matrix (hmx) and the associated pointers (ico and ih). For each nonzero matrix element ico accounts for the number of total angular coefficients as the matrix is traversed in the direction of the arrows. The row index of each non-zero element is stored in ih.
Each coefficient data structure consists of two quantities:
coeff | numerical coefficient (double precision) |
inptr | index pointer to an integral (integer) |
During the initial phase of data initialization, data() allocates memory for the problem, the details are covered in section 6.3.