- 29 Jun, 2016 31 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
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Uliana Alekseeva authored
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Uliana Alekseeva authored
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Gregor Michalicek authored
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Daniel Wortmann authored
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Daniel Wortmann authored
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
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Uliana Alekseeva authored
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Uliana Alekseeva authored
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Gregor Michalicek authored
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Daniel Wortmann authored
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Daniel Wortmann authored
Started some redesign of hsmt in spherical part. Generated new subroutine to calculate the overlap matrix
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
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- 28 Jun, 2016 1 commit
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Gregor Michalicek authored
Note: The planned usage of XML Schema any elements is not possible as it makes 'the content model nondeterministic'. Therefore this schema is stricter than planned. It is also incomplete at the moment, e.g., orbital magnetic moments and forces are not yet covered. Also in this commit some smaller layout changed in out.xml.
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- 27 Jun, 2016 3 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
Available special k points provided in inp.xml are used iff the file band_inp is not present. Also in this commit: Some mor copyright notices.
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Gregor Michalicek authored
Note: self-defined k-point paths in inp.xml are not yet implemented.
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- 24 Jun, 2016 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
...with inp.xml iff no enpara file is provided.
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- 23 Jun, 2016 3 commits
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Gregor Michalicek authored
Also in this commit: Set the default vacuum energy parameter to -0.25 Htr. It was -0.1 Htr at some places. The default value is now stored in constants.f.
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Gregor Michalicek authored
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Daniel Wortmann authored
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