- 30 Nov, 2017 1 commit
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Gregor Michalicek authored
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- 29 Nov, 2017 1 commit
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Gregor Michalicek authored
...still buggy and very incomplete. The new test does not pass yet but it might already work.
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- 24 Nov, 2017 1 commit
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Gregor Michalicek authored
...as suggested by Bernd + Stefan ...also in this commit: Some minor cleanup
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- 14 Nov, 2017 1 commit
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Uliana Alekseeva authored
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- 06 Nov, 2017 1 commit
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Gregor Michalicek authored
The fixed bug was the ignoring of the ldaU XML element if the version number of the inp.xml file was not 0.29. For the NiO_ldauXML test this meant that no linear mixing was used for the density matrix. Please note that there are still slight differences between the results obtained with this version and the last release version. I changed the reference value for the total energy from -3191.9717 to -3191.9707.
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- 24 Oct, 2017 1 commit
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Gregor Michalicek authored
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- 23 Oct, 2017 1 commit
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Gregor Michalicek authored
This commit introduces general LDA+U parameters (for mixing) to the inp.xml file.
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- 16 Oct, 2017 1 commit
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Gregor Michalicek authored
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- 09 Oct, 2017 1 commit
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Daniel Wortmann authored
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- 26 Sep, 2017 3 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
...hope, it works.
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Gregor Michalicek authored
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- 25 Sep, 2017 1 commit
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Gregor Michalicek authored
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- 22 Sep, 2017 3 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
The k point density can now be defined by specifying denX, denY, denZ parameters in the &kpts line.
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- 21 Sep, 2017 1 commit
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Gregor Michalicek authored
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- 20 Sep, 2017 1 commit
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Daniel Wortmann authored
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- 19 Sep, 2017 1 commit
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Daniel Wortmann authored
Fixes to make pbe faster (again after refactoring of xcpot) Changes for reanabling old CPP_66 functionality
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- 18 Sep, 2017 2 commits
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Gregor Michalicek authored
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Daniel Wortmann authored
-removing of variable icorr, use of member-functions instead -removal of icorrkeys module -removal of hybridmix module -cleanup at several places
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- 14 Sep, 2017 1 commit
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Daniel Wortmann authored
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- 08 Sep, 2017 1 commit
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Daniel Wortmann authored
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- 01 Sep, 2017 1 commit
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Gregor Michalicek authored
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- 25 Aug, 2017 1 commit
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Gregor Michalicek authored
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- 24 Aug, 2017 1 commit
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Gregor Michalicek authored
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- 14 Aug, 2017 1 commit
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Gregor Michalicek authored
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- 11 Aug, 2017 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
It can now be specified according to the following example: &atom element="Na" id=11.1 name="mySodium" /
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- 04 Aug, 2017 1 commit
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Daniel Wortmann authored
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- 27 Jul, 2017 1 commit
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Gregor Michalicek authored
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- 25 Jul, 2017 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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- 24 Jul, 2017 1 commit
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Gregor Michalicek authored
This is the first step to enable the parallelization for parts of this code as it is provided by Uliana.
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- 18 Jul, 2017 1 commit
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Daniel Wortmann authored
Now fleur.F90 calls a subroutine that does most of the hybrid stuff. In eigen.F90 only the non-local potential is added to the Hamiltonian
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- 12 Jul, 2017 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
This is not yet tested.
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- 11 Jul, 2017 1 commit
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Daniel Wortmann authored
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- 10 Jul, 2017 1 commit
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Gregor Michalicek authored
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- 09 Jul, 2017 1 commit
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Gregor Michalicek authored
Due to the elimination of variables some statements appeared redundantly. I removed them.
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