- 26 Sep, 2018 1 commit
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Matthias Redies authored
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- 12 Sep, 2018 2 commits
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Matthias Redies authored
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Daniel Wortmann authored
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- 07 Sep, 2018 1 commit
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Gustav Bihlmayer authored
specify -DCPP_OLDINTEL to deactivate parts of the code that did not compile; mainly the order of USE statements was changed or ONLY was added to avoid confusion of the compiler.
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- 05 Sep, 2018 2 commits
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Matthias Redies authored
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Daniel Wortmann authored
Removed dimension%nn3d and dimension%nn2d variable and replaced them with the actual dimensions kimax+1,kimax2+1
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- 04 Sep, 2018 3 commits
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Matthias Redies authored
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Matthias Redies authored
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Daniel Wortmann authored
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- 22 Aug, 2018 2 commits
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Daniel Wortmann authored
Added explicit dimensions in calls to xcpot-routines to make code more stable. Fixed bug that should fix #191.
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Daniel Wortmann authored
Bugfix in XC potential in MT spheres in cases with many atoms different jri and jspin=2. Should fix #193 @mhoff, please check.
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- 14 Aug, 2018 1 commit
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Daniel Wortmann authored
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- 13 Aug, 2018 1 commit
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Matthias Redies authored
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- 09 Aug, 2018 4 commits
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Matthias Redies authored
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Daniel Wortmann authored
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Matthias Redies authored
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Daniel Wortmann authored
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- 24 Jul, 2018 2 commits
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Uliana Alekseeva authored
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Uliana Alekseeva authored
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- 20 Jul, 2018 3 commits
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Matthias Redies authored
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Matthias Redies authored
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Matthias Redies authored
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- 10 Jul, 2018 1 commit
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Daniel Wortmann authored
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- 25 Jun, 2018 1 commit
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Gregor Michalicek authored
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- 21 Jun, 2018 1 commit
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Daniel Wortmann authored
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- 20 Jun, 2018 1 commit
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Gregor Michalicek authored
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- 15 Jun, 2018 1 commit
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Gregor Michalicek authored
...vXC%pw_w was not initialized. + some code beautification
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- 12 Jun, 2018 3 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
I already commented this out in commit 415885af. I don't know who commented it in again, but the problem with this parallelization is not solved. With ifort 18 I obtain for the CuBulkXML test with this parallelization a qlmp(0,0,1) of (1.490549732270697E+307,-2.695127599127286E-033). Without the parallelization it looks okay: (0.990659014383078,-2.695127599127286E-033). It may be that only the 0,0,1 element is affected. But this should be checked before the parallelization is commented in again.
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Daniel Wortmann authored
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- 11 Jun, 2018 1 commit
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Miriam Hinzen authored
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- 08 Jun, 2018 1 commit
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Miriam Hinzen authored
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- 07 Jun, 2018 2 commits
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Miriam Hinzen authored
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Miriam Hinzen authored
The preconditioner already improves the convergence of Cu and Fe files, but the starting distance is higher than for the older fleur version and tests run up to test 7 only (does not fail, but hangs).
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- 06 Jun, 2018 2 commits
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Miriam Hinzen authored
in potden: introduce subroutines SpinsToChargeAndMagnetisation and ChargeAndMagnetisationToSpins Writing preconditioned quantities to files is now substituted by passing types. This changes a lot.
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Miriam Hinzen authored
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- 05 Jun, 2018 1 commit
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Miriam Hinzen authored
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- 04 Jun, 2018 2 commits
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Miriam Hinzen authored
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Miriam Hinzen authored
At the moment this variable is without function. Later it will be used as a switch between the Yukawa and Coulomb cases in the potential generation. Since the preconditioning parameter is now stored in the input file and since both the Coulomb and Yukawa potentials are generated in a calculation with preconditioner, the switch cannot simply be based on the value of the preconditioning parameter. This is quite ugly and we might want to change this somehow later.
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- 30 May, 2018 1 commit
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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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