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Modified doc and hk_convert test

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Priyanka Seth 2015-02-10 16:27:12 +01:00
parent 3eca36fa35
commit 4abd04bbee
3 changed files with 4 additions and 4 deletions
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doc/reference/h5structure.rst
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@ -23,9 +23,9 @@ In order to be used with the DMFT routines, the following data needs to be provi
* `SO`, numpy.int. 1 if spin-orbit interaction is included, 0 otherwise. * `SO`, numpy.int. 1 if spin-orbit interaction is included, 0 otherwise.
* `charge_below`, numpy.float. The number of electrons in the crystal below the correlated orbitals. * `charge_below`, numpy.float. The number of electrons in the crystal below the correlated orbitals. Note that this is for compatibility with dmftproj.
* `density_required`, numpy.float. Required total electron density, important for the determination of the chemical potential. The density of the correlated electrons is then `density_required`-`charge_below`. * `density_required`, numpy.float. Required total electron density, important for the determination of the chemical potential. The density within the projection window is then `density_required`-`charge_below`.
* `symm_op`, numpy.int. 1 if symmetry operations are used for the BZ sums, 0 if all k-points are directly included in the input. * `symm_op`, numpy.int. 1 if symmetry operations are used for the BZ sums, 0 if all k-points are directly included in the input.

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test/hk_convert.output.h5
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test/hk_convert_hamiltonian.hk
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1 1 2 3 0 0 2 3
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-0.99637800 0.00000000 0.00000000 -0.99637800 0.00000000 0.00000000
0.00000000 -0.99637800 0.00000000 0.00000000 -0.99637800 0.00000000