- 08 Mar, 2018 1 commit
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Uliana Alekseeva authored
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- 07 Mar, 2018 1 commit
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Gregor Michalicek authored
The test failed because the unrotated input density was not kept for the mixer. I solved it by introducing an inDenRot variable that is a copy of inDen and then gets rotated in rhodirgen if that soubroutine is in the program flow. It is only used as an input to those subroutines that require the rotated input density or are insensitive to it.
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- 06 Mar, 2018 3 commits
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Daniel Wortmann authored
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Daniel Wortmann authored
The convolution with the step function has been removed from vmatgen as this is done in vgen already.
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Daniel Wortmann authored
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- 05 Mar, 2018 1 commit
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Gregor Michalicek authored
I had to compensate the newly present diagonal term in the td%tuu,... arrays in force/force_a21.F90.
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- 02 Mar, 2018 7 commits
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Daniel Wortmann authored
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Daniel Wortmann authored
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Gregor Michalicek authored
...to fill aveccof and bveccof arrays.
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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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Uliana Alekseeva authored
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- 01 Mar, 2018 6 commits
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Gregor Michalicek authored
The tolerance was increased from 10^-7 Htr to 10^-6 Htr.
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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
For this cdn_mt/abcof.F90 and cdn_mt/abclocdn.F90 had to be adapted to feature the needed functionality. toPulay is still available in the code but never called.
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Gregor Michalicek authored
...to allow compilation on older Intel compilers.
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- 28 Feb, 2018 2 commits
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Daniel Wortmann authored
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Daniel Wortmann authored
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- 27 Feb, 2018 1 commit
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Daniel Wortmann authored
Cleanup and bugfixes are required.
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- 26 Feb, 2018 1 commit
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Daniel Wortmann authored
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- 20 Feb, 2018 2 commits
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Daniel Wortmann authored
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Daniel Wortmann authored
a) Second spin for force a8 was wrong b) LO contribution to force_a21 was wrong
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- 15 Feb, 2018 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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- 14 Feb, 2018 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
The OMP parallelization yielded wrong results for the vtl array with the ifort 18 compiler.
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- 13 Feb, 2018 1 commit
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Gregor Michalicek authored
...it was an error before.
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- 08 Feb, 2018 2 commits
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Uliana Alekseeva authored
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Uliana Alekseeva authored
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- 06 Feb, 2018 2 commits
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Gregor Michalicek authored
This is done by replacing the parallelizationParameters XML element by a more sophisticated parallelSetup section in out.xml
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Gregor Michalicek authored
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- 26 Jan, 2018 1 commit
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Gregor Michalicek authored
Replace broyden2 by broyden agein until the problem with continuous restart are understood and solved
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- 19 Jan, 2018 1 commit
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Daniel Wortmann authored
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- 18 Jan, 2018 3 commits
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Gregor Michalicek authored
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Daniel Wortmann authored
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Daniel Wortmann authored
Added diagonalization switch that does not do any diagonalization but simple outputs the matrix for debugging...
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- 17 Jan, 2018 1 commit
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Gregor Michalicek authored
The continuous restartability still does not seem to work correctly.
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