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LBNL-AMO-MCTDHF / V1

LBNL-AMO-MCTDHF v1.36! . . . . .
https://commons.lbl.gov/display/csd/LBNL-AMO-MCTDHF
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Interpolation for reading orbitals of different grid spacing - sinc DVR #14

Closed djhaxton closed 9 years ago

djhaxton commented 9 years ago

This is also a double-post, here and the TO-DO wiki.

For sinc dvr, chmctdhf_sinc, it would be great to have the capability to read orbitals calculated with one grid spacing for a calculation with a different spacing. Right now, the program quits if the resolution is different. It would be great to use a relaxation with a coarse resolution, as the initial guess for a fine resolution relaxation.

This is also pretty easy to program.

And it gets you some subroutines that can be used for the povray plotting. Povray plotting is also on the TO-DO wiki.

djhaxton commented 9 years ago

Done, minimally. This is how it works: you halve the value of the &sinc_parinp namelist variable "spacing", the grid spacing, going from one relaxation calculation calculation to the other, and in the second calculation, which reads the orbitals from the first with loadspfflag=1, you set reinterp_orbflag=1. In other words, interpolation is done, but only in one way: halving the spacing. This should be good enough. Sinc function integrals are fun! But maybe we can save that discussion for another day.