d3q Activity
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Activity for d3q
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Lorenzo Paulatto committed [r531]
Fixed *-format output that could cause problems
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Manual of the QHA code
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QHA can do calculation at finite pressure, also added example
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Adapted for moved (again) xc library
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Very simple and crude code to plot the phonon bands projected on an atomi species (not atom).
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Fixed spelling
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d3q updated /QE_6.7MaX/d3q-qe6.7MaX-1.1.8.tgz
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Removed dependency on powell
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bug fix, thank to Truong for reporting
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Added a nfar option to the d3_q2r input. When set to zero, it produces non-recentered force constants which are very similar to the ones from standard q2r, except that:
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Removed obsolete stuff
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Added support for new xmltools with i/o of complex tensors
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remove iotk in/out of matrices
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Removed dependency on iotk
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Removed dependence on iotk and a few fixes here and there
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backup
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Subroutine to write d3matrix using fox (reading still to be done)
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minor edits to the manual
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velocity correctly printed in Ry units (instead of funny CMM^-1 bohr^-1 units) and also sorted accordingly to the overlap sort if required. Thanks to David Yang for reporting
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wip
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wip
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wip
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Now actually working
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Added a few new codes, work in progress :
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bugfix to asr of D2 courtesy of Michele Simoncelli
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A few fixes to properly apply LO-TO splitting when doing thermal transport calculation (and more in general, to correctly appl LO-TO sploitting on the grid used to integrate the self energy)
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Fixed compilation with new QE including upflib, and a bug when compiling without MPI spport
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Fixed compilation when using recent git QE version, with upflib
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optitmized grids fixed (although still a stupid idea, better way to optimize is in progress)
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removed debug line
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fix compatibility with new QE
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format
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fix
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MgO example
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Bugfix for tk, interpolation was using xq_hat when not present in some cases
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A few changes, mostly aestetics, some improvement on the band overlap sorting
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Code fixed for new XC interface, although:
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Improved restart of d3_tk.x by setting a checkpoint after the SMA calculation and another one after the initial Af
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Small changes
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QHA example
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doc
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Fixes equired for new functional modules, the fixing method is brutal and stupid performance-wise in a couple of places, but it really doesn ot matter because it is a minimal part of this code
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More cleanup
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Little clean ups
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Fix for code not working in parallel any more
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Code taken up to level with libxc vectorization, this part is a bit tricky I hope everything works ok (the examples do)
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Minor changes, code still need polishing
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Phonon dos subroutines moved here
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I'm not sure this code work, putting it here so it does not get lost
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An mpi barrier woould cause the code to stop if print_percent_wall is called inside a loop when the number of q-points is not a multiple of the number of CPUs
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File was missing, neutrons subroutines moved here
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QHA example, reference and testing still required
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relatively decent QHA implementation added, documentation still lacking. Fun to use in conjunction with d3_db.x
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The EOS from PW/tools/ev.f0 converted to library and interfaced with the Powell minimization (grabbed from the internet and made into a library as well). The original very simple minimization still exists
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Dynbubble code polished a bit and removed the use of Bubble_sort in favour of quicksort
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Oops
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Updated Doc
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Simple quasi-harmonic implementation, still in progress
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fc2mat2R now can be used for more than 33 atoms
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Doc updated 2
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Doc updated
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Added little trik to stop deleting my own project
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Restart of tk improved, now it works as before but it is more consistent, also CG tk creates a diferent output file for each iteration
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Example updated
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Examples updated
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Example updated
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Removed twfcollect and lkpoint_dir
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New checkpoint because I rolled back to the wrong version
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Making a check point before rolling back to previous version, because there is something not working properly
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Looks like my brilliant idea was not that brillians, fixing previous commit, now two matrices are used again (but not for SMA) also looks stable but I have to test
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New form for variational tk (as in PRB paper) seems to work much better than the previous one (that was from the thermalk code), it is also twice as fast as the same matrix can be reused, but some more testing is needed. In particular, I have some doubt about the index to use in freqm1
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recompute-sma modified to use only files from tk.x with store_lw=.true.: using hand-made lineiwidths is too complicated and you'ld have to do it by hand anyway
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I did not put the 0.5 factor after all..
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Implemented a smart mechanism to stop the code immediately if the step end is after the wall limit from input, to save CPU time
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Add the possibility of doing a SMA tk calculation without the intrinsic ph-ph scattering, in order to produce the isotopic and casimir linewidth to combine using recompute-sma.m
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Many little changes here and there,
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Improvements in the Neutron scattering code, inclusion of elastic peak (its norm has to be specified), convolution with experimental width now optional (set to zero to disable it)
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Error message clarified
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Code taken to level with git version of QE
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Herring processes simplified
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Doc updated
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changelog
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Catching up with new wavefunction module and Makefiles changes in QE
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Cross sections for neutrons should work, as long as the element appear in the list
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Little cleanup of isotopic and casimir scattering, also they are now written separately to file (to be documented)
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Added the capability to compute stand-alon isotopic and casimir scattering times in q2r, without the need to repat the entire lw calculation
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Spectral function now correctly includes LO-TO splitting
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Better format on screen output
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Little cleanup
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Adde LO-TO split for points equal to Gamma+G (i.e. points of the reciprocal lattice)
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Removed check for running on more CPUs than q-points, as thgis may happen when using optimized grids (provided that they work)
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