- 06 Nov, 2017 1 commit
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Gregor Michalicek authored
Note: Also in this commit: 1. Changed test values in NiO_ldauXML test since now the broyden files get deleted when a new density matrix is generated 2. The NiO_ldau test should not work any more since linear mixing for the density matrix is removed for the old inp file. (It is not specified in the n_mmp_mat file any more)
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- 27 Oct, 2017 1 commit
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Gregor Michalicek authored
Note: Two changes have been done in global/types.F90: 1. MERGE(jsp,4,l_noco) -> MERGE(4,jsp,l_noco) (I think the new code is correcter. This change is required) 2. Some dimension variable was replaced by stars%ng2. (Maybe this is not required and maybe the previous variable was more correct.)
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- 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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