Test of F12 matrix elements¶

In [7]:

#cd "/home/scemama/QCaml";;
#use "topfind";;
#require "jupyter.notebook";;

#require "lacaml";;
#require "alcotest";;
#require "zarith";;
#require "getopt";;
#directory "_build";;
#directory "_build/Basis";;
#directory "_build/CI";;
#directory "_build/MOBasis";;
#directory "_build/Nuclei";;
#directory "_build/Parallel";;
#directory "_build/Perturbation";;
#directory "_build/SCF";;
#directory "_build/Utils";;

#load "Constants.cmo";;
#load_rec "Util.cma";;
#load_rec "Matrix.cmo";;
#load_rec "Simulation.cmo";;

- : unit = ()
Findlib has been successfully loaded. Additional directives:
  #require "package";;      to load a package
  #list;;                   to list the available packages
  #camlp4o;;                to load camlp4 (standard syntax)
  #camlp4r;;                to load camlp4 (revised syntax)
  #predicates "p,q,...";;   to set these predicates
  Topfind.reset();;         to force that packages will be reloaded
  #thread;;                 to enable threads

- : unit = ()

Simulation¶

In [12]:

let basis_file  = "/home/scemama/qp2/data/basis/6-31g" in
          
let aux_basis_filename = "/home/scemama/qp2/data/basis/cc-pvdz" in
  
let nuclei_file = "be.xyz" in
  
let charge = 0 in

let multiplicity = 1 in

let f12 = F12factor.gaussian_geminal 1.0 in

let simulation =
  Simulation.of_filenames ~f12 ~charge ~multiplicity ~nuclei:nuclei_file basis_file 
in
simulation

File "[12]", line 3, characters 4-22:
Warning 26: unused variable aux_basis_filename.

Out[12]:

- : Simulation.t = <abstr>

In [10]:

---------------------------------------------------------------------------
NameError                                 Traceback (most recent call last)
<ipython-input-10-605b5d1778ad> in <module>
----> 1 version

NameError: name 'version' is not defined

In [ ]:

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Test of F12 matrix elements¶

Simulation¶

4.1 KiB

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