- 21 Jun, 2016 9 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
I use this variable to write out the comment from the input file to out.xml.
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Gregor Michalicek authored
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Gregor Michalicek authored
This corrects the output of this variable in out.xml.
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Daniel Wortmann authored
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Daniel Wortmann authored
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Gregor Michalicek authored
The kpts file was always read in dos/evaldos.f90. This was problematic since there is no kpts file iff inp.xml is used. In this case now the reading of kpts is skipped.
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Gregor Michalicek authored
Even if not vacuum DOS had to be calculated the corresponding line in inp.xml was read in. This overwrote the initialization of vacuum%layerd (in the here observed case to 0). The possible entries for this variable should be more restricted by the Schema file. Also in this commit: Added copyright notice to io/r_inpXML.F90
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Daniel Wortmann authored
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- 20 Jun, 2016 4 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
The dummy arrays are allocated to enable compilation with strict compiler options enabled. I.e. -check uninit -check pointers for ifort. Also in this commit: Some cleanup in io/r_inpXML
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Daniel Wortmann authored
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Daniel Wortmann authored
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- 16 Jun, 2016 3 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
Note: This is not yet tested.
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Daniel Wortmann authored
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- 15 Jun, 2016 9 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
...to improve human readability
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Gregor Michalicek authored
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Daniel Wortmann authored
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Daniel Wortmann authored
needed input for vdW calculations
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Gregor Michalicek authored
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Daniel Wortmann authored
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Daniel Wortmann authored
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- 14 Jun, 2016 9 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
The problems were caused caused by by some accidental changes in commit 8ae64a64.
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Gregor Michalicek authored
Also: layout improvements for timings in out.xml
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Daniel Wortmann authored
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Daniel Wortmann authored
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jiff1302 authored
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jiff1302 authored
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jiff1302 authored
preprocessor statements to remove that code
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Gregor Michalicek authored
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- 13 Jun, 2016 1 commit
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Gregor Michalicek authored
Note: The timings are still buggy: 1. They are not yet reset in each iteration 2. The timers should have other names.
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- 10 Jun, 2016 5 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
Note: The output for valenceDensity, valenceCharges, and allElectronCharges is preliminary. It does not look nice in out.xml. The date should be collected in the routines to enable a nicer output at a different place.
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Daniel Wortmann authored
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Daniel Wortmann authored
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Gregor Michalicek authored
1. The total forces are now written out to out.xml iff l_f=T. 2. There were bugs in some array dimensionings in force_a21. Corrected. 3. Some cleanup in cdnval, force_a21, and force_a21_lo.
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