- 09 Jun, 2016 1 commit
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Daniel Wortmann authored
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- 08 Jun, 2016 9 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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Daniel Wortmann authored
Changed .eq. to .eqv. for comparison of logicals Changed assignment of logical to integer variable
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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
Made vdW stuff in vgen dependend on CMAKE variable Fleur_uses_vdW to avoid compilation if no fftw is present Added CPP_MPI dependency in eig66_mpi and initParallelProcesses to enable compilation of serial versions Made initParallelProcesses a F90 file
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- 07 Jun, 2016 7 commits
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Gregor Michalicek authored
Note: This is incomplete. Missing: 1. vacuum energy parameters 2. alternative types of energy parameters
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Gregor Michalicek authored
Also in this commit: Changed the Htr to eV conversion factor according to the 2014 CODATA recommended value.
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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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Gregor Michalicek authored
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Daniel Wortmann authored
and MPI, mem & DA versions
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- 06 Jun, 2016 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
Also in this commit: Improved layout for out.xml output of total energy contributions.
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- 03 Jun, 2016 4 commits
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Gregor Michalicek authored
Note: This commit also introduces formatted output to out.xml. It is not yet complete and not yet fully used for the small test output of total energy contributions in this commit.
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Daniel Wortmann authored
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Daniel Wortmann authored
changed again for reasonable performance
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Daniel Wortmann authored
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- 02 Jun, 2016 3 commits
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Gregor Michalicek authored
The problem was probably caused by some variables not being initialized.
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Gregor Michalicek authored
Note that there are still some known issues: 1. Possibly incorrect data for energy parameters, LOs 2. Incomplete data: electron configuration, comment 3. Not neccessarily explicit data: Bravais matrix
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Gustav Bihlmayer authored
changed phas(n) in spgrot.f to cc. Use cc of pgfft in pwden.F90, partially in fft(3,2)d(xc).f90, and of phas in cdnovlp.F90. Introduce complex phase & derived variables in q_int_sl.f90, hsint.F90, vacfun.f90, potdis.f90. Initializations in strgn.f90, real arguments for dot_product() in pwint(_sl).f90 & phasy1.f90. Stop message in rw_symfile.f changed to 'complex phases not fully tested'.
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- 01 Jun, 2016 1 commit
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Gregor Michalicek authored
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- 31 May, 2016 1 commit
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Gregor Michalicek authored
This commit also provides helper routines to write out data into out.xml. Nothing is tested yet. The routines might be horribly wrong.
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- 25 May, 2016 1 commit
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Gregor Michalicek authored
Note that there are still bugs.
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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 5 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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