Changing the radial grid

One feature(?) of the pCI code package stems from the original CI-MBPT code package. One-electron orbitals outside the nucleus are defined on a radial grid. Inside the nucleus, they are described in a form of the Taylor expansion over \(r/R\), where \(R\) is the nuclear radius. In the codes used to construct the basis set, the parameter R2 sets the size of the radial grid in a.u.

The default version of the codes come with a grid of xxx nodes. In order to rebuild the code with a different size grid, several parameters must be changed in the basis set codes. For example, the following parameters sets the codes for a 1500-pt grid:

1. bdhf

   • set NGP=1500 in:

     • bdhf.f

     • wfun.f

     • wint.f

     • yfun1.f

     • zfun.f

     • zint.f

2. bspl

   • set NHF=1500 in:

     • bspl.f

   • set NGP=1500 in:

     • wfun.f

     • wint.f

     • yfun1.f

     • yint1.f

3. bas_wj, bas_x, hfd, bass, rpa, rpa_dtm

   • set IPx6=1500 in:

     • bas_x.par

   • set IP6=1470 in:

     • hfd.par

4. allcore-rle-ci, valsd-rle-cis, sdvw-rle-cis, second-cis

   • set NHF=1500 in:

     • all.par

     • second-cis.par

     • archiv.par

   • set NGP=1500 in:

     • archiv.par

5. spl.in and bas_wj.in

   • set number of points to 0.1 and 1500