From 1159951f4064f317cf4f13568d802455a28e542a Mon Sep 17 00:00:00 2001
From: Paolo Giannozzi
Date: Tue, 3 Mar 2020 21:35:00 +0100
Subject: [PATCH] Documentation updated
---
Doc/release-notes | 3 +++
PW/Doc/INPUT_PW.def | 21 ++++++---------------
PW/src/bp_qvan3.f90 | 1 -
3 files changed, 9 insertions(+), 16 deletions(-)
diff --git a/Doc/release-notes b/Doc/release-notes
index 19a1ffde3..c7324591a 100644
--- a/Doc/release-notes
+++ b/Doc/release-notes
@@ -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
diff --git a/PW/Doc/INPUT_PW.def b/PW/Doc/INPUT_PW.def
index 35afdb613..5687d0730 100644
--- a/PW/Doc/INPUT_PW.def
+++ b/PW/Doc/INPUT_PW.def
@@ -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
diff --git a/PW/src/bp_qvan3.f90 b/PW/src/bp_qvan3.f90
index 6adfaba7f..f9d3747b8 100644
--- a/PW/src/bp_qvan3.f90
+++ b/PW/src/bp_qvan3.f90
@@ -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
!