- 03 Jun, 2016 2 commits
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Daniel Wortmann authored
changed again for reasonable performance
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Daniel Wortmann authored
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- 24 May, 2016 6 commits
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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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Gustav Bihlmayer authored
first_glance.f to read in l_gamma (w/o hybrid). Updated atom_sym.f, crystal.f, inpgen.f90, lattice2.f, setab.f, and struct_input.f for "Examples sorted by Bravais lattice" on web-page.
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Gregor Michalicek authored
It is tested with the Yb example from the homepage.
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Gregor Michalicek authored
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- 20 May, 2016 6 commits
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Gregor Michalicek authored
This is introduced to guarantee that inp.xml can always be validated against the Schema file belonging to the right fleur version.
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Daniel Wortmann authored
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Daniel Wortmann authored
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Gustav Bihlmayer authored
To transform the atom positions in atom_sym.f into the centered basis, a variable (i_c) is passed through to indicate the type of centering.
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Gregor Michalicek authored
r_inpXML included a call to setlomap. This subroutine has the side effect to reinitialize ulo_der to a value according to the definition in the old inp file. I removed the call to setlomap and included the missing other initializations directly in r_inpXML. Note that there is still a bug in the LO setup iff multiple LOs with same l quantum numbers are defined for the same species. Fleur has the rquirement that the LOs are ordered with respect to the l quantum numbers. This ordering is not yet performed in r_inpXML.
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Gregor Michalicek authored
For systems with multiple atom types there was a bug in r_inpXML. This is corrected with this commit. Also in this commit: Changed the order of the core states.
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- 19 May, 2016 2 commits
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Gregor Michalicek authored
Note that there are still bugs.
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Daniel Wortmann authored
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- 18 May, 2016 4 commits
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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
From the commit message in the old git: Fixed bug in geneigprobl: The LAPACK routine ssyevr and similar routines expect the result array for the eigenvalues to have the length of the dimension of the matrix that it diagonalizes. The eig array that is used for this purpose only has the length of the number of eigenvalues that are supposed to be computed. This problem is fixed in this commit by introducing a temporary and large enough eigTemp array from which the eigenvalues are copied to the actual eig array after calculating them. Note that the bug that is corrected here actually showed up only sporadically in the deallocation of bkpt in eigen.F
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- 17 May, 2016 3 commits
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Gustav Bihlmayer authored
to the 'old' one. Include that in "maxdist".
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Gregor Michalicek authored
The correction implies a notification to the user.
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Gregor Michalicek authored
At the moment film calculations cannot be performed without an explicit enpara file. We want to overcome this by introducing reasonable default vacuum energy parameters. However, in this quick fix the problem is simply solved by generating an explicit enpara file whenever film calculations are performed.
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- 13 May, 2016 5 commits
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Gregor Michalicek authored
The error occured in line 172 and could be tracked back to a missing initialization of rho in stden.
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Gregor Michalicek authored
Also in this commit: Enabled reading in enpara in w_inpXML iff it exists. Note: With this fix the Cu film calculation can be started with the inp.xml file. However, the results are not yet verified.
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Gustav Bihlmayer authored
from stden (t) and cdngen (f) to allow calculating starting densities for atoms without core states.
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Gregor Michalicek authored
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Gregor Michalicek authored
For very simple test systems fleur can now use the inp.xml file as an input. Note, however, that the functionality is still very incomplete. Therefore, preliminary fleur has to be invoked with -xmlInput to make use of inp.xml. Besides the feature incompleteness it is expected that there are still some bugs in loading inp.xml. So far it is only tested for Si and Fe. For Fe a small deviation from the reference total energy is observed (0.03 mHtr), the magnetic moments are off by 0.003. The cause is yet unknown.
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- 12 May, 2016 1 commit
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Gustav Bihlmayer authored
for centered lattices in atom_sym.f. If generators were given, atomid() was wrong - corrected also in atom_sym.f. Some formatting of output improved in atom_input.f, inpgen.f90, symproperties.f, and set_inp.f90. Calculation of bbmat fixed in setab.f.
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- 11 May, 2016 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
If the internal default enpara file was used it could happen that index 3 of the qal array in eparas, line 125 was wrong. This can be tracked back to a missing initialization of enpara%skiplo. I now initialize this array in inpeig.f90 before default_enpara is called. The bug fix is in analogy to the initialization of skiplo in atom_input where an enpara file is generated by inpgen.
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- 10 May, 2016 2 commits
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Gustav Bihlmayer authored
the coordinate system) and noangles=f (scale the lattice vectors). The variable is passed from lattice2.f, where also settings for latsys='rho' have been updated.
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Gustav Bihlmayer authored
are now properly initialized.
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- 04 May, 2016 6 commits
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Gregor Michalicek authored
The bug was introduced by the earlier fixing of the spn index in the tuulo array: ae673d10
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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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- 03 May, 2016 1 commit
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Gregor Michalicek authored
In broyden.F90 sometimes the error floating invalid occured when extensive runtime checks were enabled. The error occurs in the line were the arrays sm and sm1 are subtracted from each other. The conjectured cause for this is that only a part of the arrays is really used. Their size is larger. The part that is not used is never initialized. So it may occur that subtracting the arrays from each other results in an invalid operation in the part of the array that is not used. We could not directly verify this conjecture. But reducing the subtraction to the used part seems to cure the problem. We did that and additionally initialized the local arrays to 0.0.
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