- 17 May, 2019 1 commit
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Gregor Michalicek authored
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- 16 May, 2019 1 commit
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Gregor Michalicek authored
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- 05 Apr, 2019 3 commits
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Gregor Michalicek authored
Some arrays had to be deallocated before allocating them (again).
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Gregor Michalicek authored
1. Now the inverse of the Hessian is invers to the Hessian 2. Added the Lagrange multiplier to dEdOcc
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Gregor Michalicek authored
...still in construction and with a lot of debugging output.
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- 23 Jan, 2019 1 commit
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Uliana Alekseeva authored
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- 07 Dec, 2018 1 commit
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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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- 07 Aug, 2018 1 commit
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Matthias Redies authored
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- 01 Aug, 2018 1 commit
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Matthias Redies authored
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- 07 Jun, 2018 1 commit
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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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- 04 Jun, 2018 1 commit
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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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- 24 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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- 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 5 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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- 18 May, 2018 1 commit
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Gregor Michalicek authored
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- 07 May, 2018 1 commit
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Gregor Michalicek authored
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