- 26 Oct, 2017 1 commit
-
-
Daniel Wortmann authored
-
- 23 Oct, 2017 2 commits
-
-
Daniel Wortmann authored
-
Gregor Michalicek authored
-
- 20 Oct, 2017 4 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
...also in this commit: global/constants.f -> global/constants.f90
-
Gregor Michalicek authored
-
- 19 Oct, 2017 5 commits
-
-
Gregor Michalicek authored
Also in this commit: Removal of mpi/mpi_bc_pot.F90 as it is replaced by mpi/mpi_bc_potden.F90
-
Gregor Michalicek authored
-
Gregor Michalicek authored
-
Gregor Michalicek authored
-
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.
-
- 17 Oct, 2017 6 commits
-
-
Gregor Michalicek authored
-
Gregor Michalicek authored
This is done to avoid the generation of unnecessary and redundant corelevels files.
-
Gregor Michalicek authored
This seems to be the Valgrind complaint for inpgen for the moment.
-
Gregor Michalicek authored
This will surely reduce the remaining 363 Valgrind complaints for inpgen. :)
-
Gregor Michalicek authored
Valgrind complained.
-
Gregor Michalicek authored
...this is done to make gfortran with debug options happy.
-
- 16 Oct, 2017 4 commits
-
-
Gregor Michalicek authored
-
Gregor Michalicek authored
-
Gregor Michalicek authored
-
Gregor Michalicek authored
-
- 13 Oct, 2017 1 commit
-
-
Daniel Wortmann authored
-
- 10 Oct, 2017 3 commits
-
-
Daniel Wortmann authored
For example one can now say -xmlXPath /fleurInput/cell/bulkLattice/\@scale=1.01 to scale the systems lattice by 1%
-
Daniel Wortmann authored
-
Daniel Wortmann authored
-
- 09 Oct, 2017 2 commits
-
-
Daniel Wortmann authored
-
Daniel Wortmann authored
-
- 06 Oct, 2017 3 commits
-
-
Gregor Michalicek authored
-
Gregor Michalicek authored
-
Gregor Michalicek authored
-
- 05 Oct, 2017 6 commits
-
-
Gregor Michalicek authored
-
Gregor Michalicek authored
-
Gregor Michalicek authored
-
Gregor Michalicek authored
-
Daniel Wortmann authored
-
Daniel Wortmann authored
-