mirror of https://gitlab.com/QEF/q-e.git
Documentation updated
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@ -3,6 +3,7 @@ New in dev branch:
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* Stress for noncolinear case
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* QE can be compiled on Windows 10 using PGI v.19.10 Community Edition
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configure works, except FoX: use script install/build_fox_with_pgi.sh
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* ParO and PPCG iterative diagonalization algorithms
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Fixed in dev branch:
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* PW: Restart from interrupted calculations simplified. As a side effect,
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@ -11,6 +12,8 @@ Fixed in dev branch:
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* Fermi energy incorrectly written to xml file in 'bands' calculation
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(did not affect results, just Fermi energy position in band plotting)
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Also: Fermi energy always written to xml file, also for insulators
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* Phonon code in the noncolinear case with magnetization ("domag" case)
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now works properly - courtesy Andrea Urru and Andrea Dal Corso.
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Incompatible changes in dev branch:
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* Conversion from 1D FFT real-space index to 3D positions moved into a
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@ -2005,25 +2005,16 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
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(a little bit) more robust.
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}
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opt -val {'cg-serial', 'david-serial'} {
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OBSOLETE, use @b {-ndiag 1} instead.
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The subspace diagonalization in Davidson is performed
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by a fully distributed-memory parallel algorithm on
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4 or more processors, by default. The allocated memory
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scales down with the number of procs. Procs involved
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in diagonalization can be changed with command-line
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option @b -ndiag @i N. On multicore CPUs it is often
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convenient to let just one core per CPU to work
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on linear algebra.
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opt -val {'ppcg'} {
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PPCG iterative diagonalization
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}
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opt -val {'paro', 'ParO'} {
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ParO iterative diagonalization
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}
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}
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}
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var ortho_para -type INTEGER {
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default { 0 }
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status { OBSOLETE: use command-line option @tt {"-ndiag XX"} instead }
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}
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var diago_thr_init -type REAL {
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info {
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Convergence threshold (ethr) for iterative diagonalization
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@ -18,7 +18,6 @@ SUBROUTINE qvan3( iv, jv, is, qg, ylm_k, qr )
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!
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USE kinds, ONLY: DP
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USE ions_base, ONLY: ntyp => nsp
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USE us, ONLY: dq, qrad
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USE uspp_param, ONLY: lmaxq, nbetam
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USE uspp, ONLY: nlx, lpl, lpx, ap, indv, nhtol, nhtolm
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!
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