- 26 Oct, 2017 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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- 23 Oct, 2017 1 commit
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Gregor Michalicek authored
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- 20 Oct, 2017 4 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
Up to now this is only a partial solution. There is still reading of the n_mmp_mat file in the SCF loop to read in the optional mixing parameters.
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Gregor Michalicek authored
...also in this commit: global/constants.f -> global/constants.f90
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Gregor Michalicek authored
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- 19 Oct, 2017 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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- 18 Oct, 2017 3 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
I couldn't identify the original bug so I did some major changes and now everything is different. There still is a problem but it is different now.
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Gregor Michalicek authored
Note: This seems to break the LDA+U part. I commit it at this point to get it on a computer with Valgrind available.
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- 17 Oct, 2017 1 commit
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Gregor Michalicek authored
...this is done to make gfortran with debug options happy.
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- 06 Oct, 2017 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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- 05 Oct, 2017 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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- 26 Sep, 2017 1 commit
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Gregor Michalicek authored
...hope, it works.
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- 18 Sep, 2017 1 commit
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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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- 11 Sep, 2017 1 commit
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Gregor Michalicek authored
This is done mainly by adding CPP_NEVER ifdefs to the MPI branches in the hybrid code path.
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- 06 Sep, 2017 2 commits
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Daniel Wortmann authored
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Daniel Wortmann authored
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- 31 Aug, 2017 1 commit
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Daniel Wortmann authored
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- 29 Aug, 2017 1 commit
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Gregor Michalicek authored
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- 16 Aug, 2017 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
Note: There is still some additional work required in fleur.F and maybe also in other files.
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- 15 Aug, 2017 2 commits
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Gregor Michalicek authored
In this commit there mainly are some adaptions to the new eigenvector I/O.
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Gregor Michalicek authored
...and also completely re-layouted that file. @Daniel: You will probably hate me for this. Sorry! ;)
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- 11 Aug, 2017 1 commit
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Gregor Michalicek authored
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- 10 Aug, 2017 1 commit
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Gregor Michalicek authored
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- 20 Jul, 2017 1 commit
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Daniel Wortmann authored
Bugfixes, put swapped some variables between hybrid/hybdat datatype, moved files from xc-pot to hybrid
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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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- 14 Jul, 2017 1 commit
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Daniel Wortmann authored
Removed most of CPP_INVERSION
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- 11 Jul, 2017 1 commit
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Daniel Wortmann authored
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- 06 Jul, 2017 1 commit
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Uliana Alekseeva authored
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- 03 Jul, 2017 1 commit
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Daniel Wortmann authored
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- 01 Jul, 2017 1 commit
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Gregor Michalicek authored
This commit is the first of probably several similar commits that adds missing initializations found by valgrind. Special thanks for this commit go to Aristid Breitkreuz and Christoph Dittmann who pushed me to trying out valgrind.
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