g-orbitals test for STO basis

Vladimir_Konjkov · Post by **Vladimir_Konjkov** » Sat Mar 30, 2024 6:06 am

Hello Casino developers.

I noticed the latest changes in the program:

* stowfdet.f90: implemented g functions; added mdet support; fixed bugs
  -- Pablo Lopez Rios, 2024-03-29

  This includes:
  * Coded up support for g functions (derivatives were missing),
   including sderivs for backflow.
  * Coded up construction of orbmap so MDET can be used.
  * Fixed wrong normalization of spherical harmonics in f shell (norms
   for m=1,-1 and m=3,-3 were interchanged).  This also affected ADF
   converter and "ch4" autotest example; to address the latter, have
   replaced "ch4" with an "n2" example that also includes the recent
   "CHAMP n-body" Jastrow bases.
  * Honour spin_unrestricted flag in spin-polarized systems
  * Fixed out-of-bounds array access during debugging output.
  * Fixed bug with ion displacement - this would have affected forces
   calculations with STOs (hopefully no-one has attempted this).
  * Better document spherical harmonics in comments; added a more
   useful description of STOs and stowfn.data to the manual.

However, among the tests I did not find those containing g-orbitals.
Here is the complete list:
./molecule/slater/h2/stowfn.data.gz
./TEST/Input/n2/stowfn.data.gz
./TEST/Input/h2_slater/stowfn.data.gz
./TEST/Input/ch4/stowfn.data.gz

Among the ADF bases, I also could not find one containing g-orbitals
https://www.scm.com/doc/ADF/Input/Basis ... ments.html

Where can I get a test input for STO basis with g-orbitals?

Best Vladimir.