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PBE TEST { CV cv-options } repeat(pbe-test-options)
{ DH dh-options }
cv-options ::= [CHARge real ]
[RADIus real ]
[CAVIty-eps real]
[QPOS real ]
[CHARge real ]
dh-options ::= [RADIus real ]
[CAVIty-eps real ]
[IONStr real ]
[TEMPERATURE real ]
[XDIM int ]
[YDIM int ]
pbe-test-options ::= [ZDIM int ]
[GRID real ]
[SOLVent real]
The PBE TEST command is used to generate test potentials for comparing the finite difference solution against two particular problems for which analytic solutions are available. The two problems are a charge in a spherical cavity of one dielectric with a different surrounding dielectric (the CV option), and a charged centered in a sphere surrounded by a Debye-Huckel fluid (the DH option). These calculations are done using analytic series representations, but they are not optimized for numerical accuracy, so beware of artefactual peaks. CONGEN will report the number of failures of the series convergence. Also, a setting of 3 for the PBE DEBUG variable will display the terms in each series calculation, see Debug Command. A debug setting greater than 10 will cause CONGEN to substitute the number of iterations in place of the potential.
The analytic potentials used in this code were derived by Malcolm Davis.
The command options have following meaning: