- 08 Jun, 2016 3 commits
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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 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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