- 26 Jan, 2018 1 commit
-
-
Gregor Michalicek authored
Replace broyden2 by broyden agein until the problem with continuous restart are understood and solved
-
- 16 Jan, 2018 1 commit
-
-
Gregor Michalicek authored
-
- 12 Jan, 2018 1 commit
-
-
Gregor Michalicek authored
This implies the reduction of required metric calls in the broyden code path from 4 to 2. This is now equivalent to the number of metric calls in the old broyden code path.
-
- 11 Jan, 2018 1 commit
-
-
Gregor Michalicek authored
This is not yet fully functional and not yet activated in the code. To activate it the broyden call in "mix" has to be replaced by a broyden2 call.
-
- 13 Nov, 2017 1 commit
-
-
Gregor Michalicek authored
-
- 10 Nov, 2017 2 commits
-
-
Gregor Michalicek authored
...this surely is not yet the final version.
-
Gregor Michalicek authored
-
- 08 Nov, 2017 4 commits
-
-
Gregor Michalicek authored
-
Gregor Michalicek authored
-
Gregor Michalicek authored
-
Gregor Michalicek authored
..also in this commit: slight cleanup in mix/metric.f90
-
- 06 Nov, 2017 1 commit
-
-
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)
-
- 02 Nov, 2017 1 commit
-
-
Gregor Michalicek authored
I don't know whether there was a problem due to the absence of this code.
-
- 26 Oct, 2017 2 commits
-
-
Gregor Michalicek authored
Note: The NiO_ldau and NiO_ldauXML tests had to be adapted to this new behavior of the code. The new behavior is reasonable.
-
Gregor Michalicek authored
-
- 23 Oct, 2017 2 commits
-
-
Gregor Michalicek authored
-
Gregor Michalicek authored
-
- 20 Oct, 2017 3 commits
-
-
Gregor Michalicek authored
-
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.
-
Gregor Michalicek authored
-
- 18 Oct, 2017 3 commits
-
-
Gregor Michalicek authored
-
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.
-
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.
-
- 16 Oct, 2017 2 commits
-
-
Gregor Michalicek authored
-
Gregor Michalicek authored
-
- 06 Oct, 2017 2 commits
-
-
Gregor Michalicek authored
-
Gregor Michalicek authored
-
- 18 Sep, 2017 1 commit
-
-
Daniel Wortmann authored
-removing of variable icorr, use of member-functions instead -removal of icorrkeys module -removal of hybridmix module -cleanup at several places
-
- 06 Sep, 2017 1 commit
-
-
Daniel Wortmann authored
-
- 18 Jul, 2017 1 commit
-
-
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
-
- 11 Jul, 2017 1 commit
-
-
Daniel Wortmann authored
-
- 03 Jul, 2017 1 commit
-
-
Daniel Wortmann authored
-
- 27 Jun, 2017 1 commit
-
-
Daniel Wortmann authored
-
- 21 Jun, 2017 1 commit
-
-
Daniel Wortmann authored
- do not use qfix file anymore - do not run qfix if it is not specified in inp.xml Fixes #96
-
- 24 Mar, 2017 1 commit
-
-
Gregor Michalicek authored
...still very buggy.
-
- 20 Mar, 2017 1 commit
-
-
Gregor Michalicek authored
Note: At the moment the distance in the info mode is off by one iteration. Also in this commit: Added version info to cdn.hdf and pot.hdf
-
- 02 Mar, 2017 1 commit
-
-
Gregor Michalicek authored
Also in this commit: Fixed a few problems due to the last commit introducing init/checks.F90. There are still problems remaining. The code does not compile at the moment.
-
- 24 Feb, 2017 1 commit
-
-
Gregor Michalicek authored
Note: This functionality is not yet feature complete and only basic usage has been tested. The cdn.hdf file will still change.
-
- 13 Feb, 2017 2 commits
-
-
Daniel Wortmann authored
-
Daniel Wortmann authored
-