- 15 Jun, 2016 1 commit
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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 14 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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Daniel Wortmann authored
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Daniel Wortmann authored
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Daniel Wortmann authored
systemwide, you have to compile it yourself and define a variable XML2LIB to point to the static libxml2.a file.
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Gregor Michalicek authored
...as suggested by Daniel. The tlmplm arrays in that routine only have a spin dimension of 1. Depending on the variable isp these arrays either contain the values for spin 1 or 2.
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
Also in this commit: Enabled output of program version to out.xml.
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Daniel Wortmann authored
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Gregor Michalicek authored
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- 09 Jun, 2016 11 commits
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Gregor Michalicek authored
Also in this commit: small bug fixes for core states output and introduction of valenceDensity hierarchy layer in out.xml.
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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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Daniel Wortmann authored
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Daniel Wortmann authored
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Daniel Wortmann authored
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Daniel Wortmann authored
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Daniel Wortmann authored
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Gregor Michalicek authored
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Daniel Wortmann authored
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- 08 Jun, 2016 4 commits
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Daniel Wortmann authored
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Daniel Wortmann authored
make doc will now generate html&latex documentation
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Gregor Michalicek authored
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Gregor Michalicek authored
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