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48.1 Options

The following options are available:

NDIM=value

The keyword NDIM=$n$ terminates the transformation after the $n$D terms within the $n$-mode expansion of the surfaces. The default is set to 3. The transformation of the 4D terms can be very time consuming.

NGRID=value

Once the value of the NGRID=$n$ keyword for controlling the number of grid points has been changed in the SURF program, this information needs to be passed to the POLY program.

ORDPOL=value

This keyword controls the order of the polynomial to be determined in the fitting procedure. The default is set to 6.

ORDPROD=value

In multidimensional fitting the maximum order of the polynomial is not given by ORDPOL times the dimension, but rather by ORDPROD. The default is set to 12. This reduces the computational cost for fitting tremendously. However, for accurate calculations ORDPROD=8 and ORDPOL=18 are recommended.

DIPOLE=value

In case that dipole surfaces have been computed, they need to be transformed to a polynomial representation as well. This can be accomplished by DIPOLE=1.

PMP=value

The Watson correction term, i.e. PMP=1, usually is absorbed in the potential. Once the polynomials to be generated should include this correction, this needs to be specified. Any other values, i.e. 2 or 3, will be ignored.

SHOW=value

The coefficients of the polynomial representation can be printed. In order to identify quartic potentials, it is recommended to use SHOW=1. Higher values will lead to a very long output file.

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