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Adding clarifications #128

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ramirezfranciscof opened this issue Sep 29, 2017 · 2 comments
Open

Adding clarifications #128

ramirezfranciscof opened this issue Sep 29, 2017 · 2 comments

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@ramirezfranciscof
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These are some parts of the code that I recently found hard to understand and would like to see if there is a clearer way of documenting:

  • The subroutine "density" (and therefore, obtain_new_P) does not return the density matrix per se. It returns a matrix that equals the density matrix in the diagonal but is multiplied times 2 in the non diagonal terms.

  • The subroutine calc_fock_conmuts does not perform just the commutation, but a base change in the same concerted calculation.

Further stuff to be added.

@fedepedron
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@ramirezfranciscof shouldn't you be dealing with this in SCF?

@ramirezfranciscof
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The first issue has been taken care of in #175 , I didn't look into the second one yet...

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