- 13 Mar, 2018 1 commit
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Gregor Michalicek authored
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- 02 Mar, 2018 1 commit
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Daniel Wortmann authored
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- 27 Nov, 2017 1 commit
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Gregor Michalicek authored
The bug was introduced in commit 62285e99. Thanks to Patrick for pointing out that there was a bug.
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- 08 Nov, 2017 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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- 02 Nov, 2017 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
I don't know whether there was a problem due to the absence of this code.
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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 1 commit
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Gregor Michalicek authored
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- 20 Oct, 2017 2 commits
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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 4 commits
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Gregor Michalicek authored
Also in this commit: Removal of mpi/mpi_bc_pot.F90 as it is replaced by mpi/mpi_bc_potden.F90
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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 1 commit
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Gregor Michalicek authored
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- 04 Oct, 2017 1 commit
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Gregor Michalicek authored
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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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- 14 Sep, 2017 1 commit
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Daniel Wortmann authored
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- 13 Sep, 2017 1 commit
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Daniel Wortmann authored
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- 11 Sep, 2017 1 commit
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Gregor Michalicek authored
(The bugs were somehow introduced due to the inclusion of the hybrid code.)
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- 04 Aug, 2017 1 commit
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Daniel Wortmann authored
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- 28 Jul, 2017 1 commit
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Gregor Michalicek authored
At the moment this does not seem to be important as the final result of vgen seems to be originating from irank 0 only. However, valgrind complained that some jump in vgen->vmts->ingr (line 191) is undefined because an initialization is missing for all iranks != 0.
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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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- 27 Jun, 2017 1 commit
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Daniel Wortmann authored
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- 26 Jun, 2017 1 commit
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Daniel Wortmann authored
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- 21 Jun, 2017 1 commit
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Daniel Wortmann authored
- do not use qfix file anymore - do not run qfix if it is not specified in inp.xml Fixes #96
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- 24 Mar, 2017 1 commit
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Gregor Michalicek authored
...still very buggy.
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- 20 Mar, 2017 1 commit
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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
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- 03 Mar, 2017 1 commit
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ua741532 authored
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- 02 Mar, 2017 2 commits
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Gregor Michalicek authored
So far this is only tested for simple systems. Like the cdn.hdf file the usage of pot.hdf is also enables with the -hdf_cdn command line switch.
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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.
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- 24 Feb, 2017 1 commit
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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.
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- 13 Feb, 2017 2 commits
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Gregor Michalicek authored
This is to make it usable for situations where ufft is not the step function. Christian has such situations. Also corrected the documentation in convol.
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Daniel Wortmann authored
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- 27 Jan, 2017 1 commit
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Gregor Michalicek authored
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- 24 Jan, 2017 1 commit
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Gregor Michalicek authored
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- 23 Jan, 2017 1 commit
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Gregor Michalicek authored
The numbering scheme of the old densities changed. It now represents the last two digits of the overall iteration. Not just of the iteration of the current run.
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- 19 Jan, 2017 1 commit
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Gregor Michalicek authored
The interface is by far not yet complete. Up to now the charge density I/O operations in main/vgen.F90 are wrapped.
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- 17 Jan, 2017 1 commit
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Daniel Wortmann authored
removed: weight, natd, nkpts,nkptd
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