Documentation updated

This commit is contained in:
Paolo Giannozzi 2020-03-03 21:35:00 +01:00
parent ff52e3cffd
commit 1159951f40
3 changed files with 9 additions and 16 deletions

View File

@ -3,6 +3,7 @@ New in dev branch:
* Stress for noncolinear case
* QE can be compiled on Windows 10 using PGI v.19.10 Community Edition
configure works, except FoX: use script install/build_fox_with_pgi.sh
* ParO and PPCG iterative diagonalization algorithms
Fixed in dev branch:
* PW: Restart from interrupted calculations simplified. As a side effect,
@ -11,6 +12,8 @@ Fixed in dev branch:
* Fermi energy incorrectly written to xml file in 'bands' calculation
(did not affect results, just Fermi energy position in band plotting)
Also: Fermi energy always written to xml file, also for insulators
* Phonon code in the noncolinear case with magnetization ("domag" case)
now works properly - courtesy Andrea Urru and Andrea Dal Corso.
Incompatible changes in dev branch:
* Conversion from 1D FFT real-space index to 3D positions moved into a

View File

@ -2005,25 +2005,16 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
(a little bit) more robust.
}
opt -val {'cg-serial', 'david-serial'} {
OBSOLETE, use @b {-ndiag 1} instead.
The subspace diagonalization in Davidson is performed
by a fully distributed-memory parallel algorithm on
4 or more processors, by default. The allocated memory
scales down with the number of procs. Procs involved
in diagonalization can be changed with command-line
option @b -ndiag @i N. On multicore CPUs it is often
convenient to let just one core per CPU to work
on linear algebra.
opt -val {'ppcg'} {
PPCG iterative diagonalization
}
opt -val {'paro', 'ParO'} {
ParO iterative diagonalization
}
}
}
var ortho_para -type INTEGER {
default { 0 }
status { OBSOLETE: use command-line option @tt {"-ndiag XX"} instead }
}
var diago_thr_init -type REAL {
info {
Convergence threshold (ethr) for iterative diagonalization

View File

@ -18,7 +18,6 @@ SUBROUTINE qvan3( iv, jv, is, qg, ylm_k, qr )
!
USE kinds, ONLY: DP
USE ions_base, ONLY: ntyp => nsp
USE us, ONLY: dq, qrad
USE uspp_param, ONLY: lmaxq, nbetam
USE uspp, ONLY: nlx, lpl, lpx, ap, indv, nhtol, nhtolm
!