- 04 Jun, 2018 6 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
...together with Miriam Hinzen.
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Gregor Michalicek authored
...together with Miriam Hinzen. ChASE now works in fleur_MPI with a single MPI process and without storage of the eigenvectors of the previous iteration.
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Daniel Wortmann authored
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Daniel Wortmann authored
inputSchema.h is no longer in git. Instead it is generated on the fly from cmake out of FleurInputSchema.xsd.
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Uliana Alekseeva authored
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- 01 Jun, 2018 1 commit
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Gustav Bihlmayer authored
plus translation is present. Now, its a pure inversion again.
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- 30 May, 2018 4 commits
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Daniel Wortmann authored
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Daniel Wortmann authored
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Daniel Wortmann authored
with older versions of FLEUR for the SS case. However, this is somewhat strange and might actually be an inconsistency in the old FLEUR. Must be checked more careully...
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Gustav Bihlmayer authored
cdnovlp for the starting density and vgen_coulomb, vintcz, and vvacis. Another modification in strgn for inversion and no z-reflection in the film case added.
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- 29 May, 2018 3 commits
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Gregor Michalicek authored
...together with Miriam Hinzen.
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Gregor Michalicek authored
...also: Some code beautification in that routine
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Daniel Wortmann authored
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- 28 May, 2018 6 commits
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Gregor Michalicek authored
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Daniel Wortmann authored
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Gregor Michalicek authored
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Gregor Michalicek authored
pw_w is the warped potential (with step function) pw is the potential without the step function
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Gregor Michalicek authored
Also in this commit: Slight beautification of the configure script output for ChASE.
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Gregor Michalicek authored
The user is responsible for providing the required paths and libraries.
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- 25 May, 2018 3 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
ChASE needs several libraries to be available to work. This includes MPI, LAPACK, LIBSTDC++. My way to let the ChASE test succeed at the moment is to invoke the configure script with FLEUR_LIBRARIES="-L**PATH_TO:libchase_fleur.a**;-lchase_fleur;-lstdc++" ./fleur/configure.sh IFF
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Gregor Michalicek authored
...test built together with Miriam.
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- 24 May, 2018 4 commits
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Gregor Michalicek authored
This is to remove false Valgrind errors due to unused parts of those arrays.
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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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- 23 May, 2018 3 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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- 22 May, 2018 7 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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Gregor Michalicek authored
The problem was that the output variable namex wasn't set any more. Of course, this variable is not used for most things but it is at least used in w_inpXML which is called at several points in the code. At some point this variable should be eliminated in the whole code.
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Gregor Michalicek authored
...this also fixes the related "gained too much charge" error.
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- 18 May, 2018 3 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
...unfortunately ifort12 ist still not happy.
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Gregor Michalicek authored
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