[fix] u-matrix

[toxa81]

No description provided.

[toxa81]

cscs-ci run default

[toxa81]

@mtaillefumier just a reminded that a fix on QE side is also equired. You can't pass J like this J=Hubbard_J(1,iat) / 2.0,

             CALL sirius_set_atom_type_hubbard(sctx, TRIM(atom_type(iat)%label), &
                   & l=Hubbard_l(iat), n=Hubbard_n(iat), occ=Hubbard_occ(iat, 1), &
                   & U=Hubbard_U(iat) / 2.0, J=Hubbard_J(1,iat) / 2.0, &
                   & alpha=Hubbard_alpha(iat) / 2.0, beta=Hubbard_beta(iat) / 2.0, &
                   & J0=Hubbard_J0(iat) / 2.0)

I believe there is a mismatch between how you describe J and treat it

    J:
      type: double
      attr: in, required
      doc: Exchange J parameter for the full interaction treatment.

[mtaillefumier]

I changed the internal data structure for the hubbard coefficients to match QE better.

[toxa81]

@mtaillefumier J__ now is double[3] array, correct?

[mtaillefumier]

@mtaillefumier J__ now is double[3] array, correct?

QE J__ are double array of three elements. SIRIUS does the same now as many of the parameters have a dedicated variable (U, J, alpha, beta). The J__ array is for B, E2, E3. I used the vector class for this to simplify things a bit.

[toxa81]

@mtaillefumier J__ now is double[3] array, correct?

QE J__ are double array of three elements. SIRIUS does the same now as many of the parameters have a dedicated variable (U, J, alpha, beta). The J__ array is for B, E2, E3. I used the vector class for this to simplify things a bit.

I changed to std::array<double,3> and also changed the API to reflect that J is double[3] array.

[toxa81]

cscs-ci run default

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+ spack config --scope=user add config:build_stage:/dev/shm/spack-stage
==> Error: The "config" section of the configuration needs to be written to disk, but is currently using a deprecated format. Please update it using:
	spack config [--scope=<scope>] update config
Note that previous versions of Spack will not be able to use the updated configuration.

@simonpintarelli do you know, why it is breaking?

[toxa81]

cscs-ci run default