attachment:sapt_jk_terms.py of AJMPublic/camcasp/psi4-testing

Attachment 'sapt_jk_terms.py'

   1     # J and K matrices
   2     jk.C_clear()
   3 
   4     # Normal J/K for Monomer A
   5     jk.C_left_add(wfn_A.Ca_subset("SO", "OCC"))
   6     jk.C_right_add(wfn_A.Ca_subset("SO", "OCC"))
   7 
   8     # Normal J/K for Monomer B
   9     jk.C_left_add(wfn_B.Ca_subset("SO", "OCC"))
  10     jk.C_right_add(wfn_B.Ca_subset("SO", "OCC"))
  11 
  12     # K_O J/K
  13     C_O_A = core.Matrix.triplet(
  14         cache["D_B"], cache["S"], cache["Cocc_A"], False, False, False)
  15     jk.C_left_add(C_O_A)
  16     jk.C_right_add(cache["Cocc_A"])
  17 
  18     jk.compute()
  19 
  20     # Clone them as the JK object will overwrite.
  21     cache["J_A"] = jk.J()[0].clone()
  22     cache["K_A"] = jk.K()[0].clone()
  23 
  24     cache["J_B"] = jk.J()[1].clone()
  25     cache["K_B"] = jk.K()[1].clone()

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