8b2c7a6c65
* Add the 'exciting' package. Version 14 (latest available) is defined. An as-of-yet unpublished patch (dfgather.patch) from the developers is also included. * fixed flake8 errors (I *thought* I had already gotten them! OOPS!) * Update var/spack/repos/builtin/packages/exciting/package.py Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com> * fixed install method to just do the install, and no build method is needed. * *Actually* added the lapack dependency! * removed variant from blas dependency Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
28 lines
1.1 KiB
Diff
28 lines
1.1 KiB
Diff
--- dfgather.F90_old 2020-09-16 17:19:18.000000000 -0600
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+++ dfgather.F90 2020-09-16 17:19:21.000000000 -0600
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@@ -27,6 +27,11 @@
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! loop over q-points
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Do iq = 1, nqpt
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tq0 = tqgamma (iq)
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+
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+ call genfilname(basename='X0', bzsampl=bzsampl,&
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+ & acont=input%xs%tddft%acont, nar= .not. input%xs%tddft%aresdf,&
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+ & tord=input%xs%tddft%torddf, markfxcbse=tfxcbse, iqmt=iq, filnam=fnchi0)
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+
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! calculate k+q and G+k+q related variables
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Call init1offs (qvkloff(1, iq))
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! size of local field effects
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@@ -54,6 +59,12 @@
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call mpi_bcast(chi0hd,3*3,MPI_DOUBLE_COMPLEX,iproc,mpi_comm_world,ierr)
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#endif
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if(rank.eq.0.or.(firstinnode.and. .not.input%sharedfs))then
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+ if (iw == wpari) then
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+ print *, 'procs=', procs
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+ print *, 'rank=', rank
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+ print *, 'iq=', iq, '/', nqpt
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+ print *, 'fnchi0=',trim(fnchi0)
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+ end if
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Call putx0 (tq0, iq, iw, trim(fnchi0), '', chi0, chi0wg, &
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& chi0hd)
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endif
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