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Documentation author
Ravindra Shinde

Documentation last updated at 2024-05-22 09:57

Jastrow parameters file

The Jastrow parameters can be provided using this file. It has the following format [Example: water].

jastrow_parameter   1
  5  5  0           norda,nordb,nordc
   0.60000000         scalek
   0.00000000   0.00000000  -0.41907755  -0.22916790  -0.04194614   0.08371252 (a(iparmj),iparmj=1,nparma)
   0.00000000   0.00000000  -0.09956809  -0.00598089   0.00503028   0.00600649 (a(iparmj),iparmj=1,nparma)
   0.50000000   0.36987319   0.06971895   0.00745636  -0.00306208  -0.00246314 (b(iparmj),iparmj=1,nparmb)
 (c(iparmj),iparmj=1,nparmc)
 (c(iparmj),iparmj=1,nparmc)
end

The set ashould appear for each unique atom type (in the same order as in the .xyz file).

The set b should appear once.

The three-body Jastrow terms c should appear for each unique atom type (in the same order as in the .xyz file)