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Add support for SCF Molcas module #14

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NithinChintala opened this issue Feb 23, 2023 · 0 comments
Open

Add support for SCF Molcas module #14

NithinChintala opened this issue Feb 23, 2023 · 0 comments
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enhancement New feature or request molcas

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@NithinChintala
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NithinChintala commented Feb 23, 2023

Lets start simple and parse this section of the SCF module.

The input for this rule will be

::    Total SCF energy                              -1887.7011096339
      One-electron energy                           -9292.0609723944
      Two-electron energy                            4074.8721320410
      Nuclear repulsion energy                       3329.4877307196
      Kinetic energy (interpolated)                  1885.8183342457
      Virial theorem                                    1.0009983864
      Total spin, S(S+1)                                0.0000000000
      Total spin, S                                     0.0000000000
      Max non-diagonal density matrix element           0.0000031149
      Max non-diagonal Fock matrix element              0.0000002070
 

And for now we can output a simple dictionary say like

{
  "total_scf_energy":  -1887.7011096339,
  "one_e_energy": -9292.0609723944,
  "two_e_energy":  4074.8721320410
}

For regular expression we will have most likely the following

START_TAG = "::    Total SCF energy"
END_TAG = "\s+"

So the data starts with :: Total SCF energy and ends when we hit empty space i.e. \s+.

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Labels
enhancement New feature or request molcas
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