- 26 Mar, 2018 2 commits
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Gregor Michalicek authored
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Daniel Wortmann authored
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- 23 Mar, 2018 1 commit
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Daniel Wortmann authored
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- 16 Mar, 2018 1 commit
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Gregor Michalicek authored
Note: This seems to have introduced some bugs. ...to be corrected soon.
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- 13 Mar, 2018 1 commit
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Gregor Michalicek 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 1 commit
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Daniel Wortmann authored
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- 02 Mar, 2018 1 commit
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Daniel Wortmann authored
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- 01 Mar, 2018 1 commit
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Gregor Michalicek 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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- 29 Nov, 2017 1 commit
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Gregor Michalicek authored
...still buggy and very incomplete. The new test does not pass yet but it might already work.
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- 23 Nov, 2017 1 commit
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P.Buhl authored
fleur.F90 wannier call should put l_real=.false. also if l_soc is true; wannier.F allocations of zmat*%z_* should only be done one<- bug due to 110 spin loop
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- 13 Nov, 2017 1 commit
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Gregor Michalicek authored
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- 08 Nov, 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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- 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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