From d1408d1b48a5e8cbbb452e3648df10804675f801 Mon Sep 17 00:00:00 2001
From: Paolo Giannozzi
Date: Mon, 20 Dec 2021 15:08:34 +0100
Subject: [PATCH 1/3] Final tweaking to pw2gw: remove all "(a,b)" formats
---
PP/src/pw2gt.f90 | 11 +++++++++--
1 file changed, 9 insertions(+), 2 deletions(-)
diff --git a/PP/src/pw2gt.f90 b/PP/src/pw2gt.f90
index 9b6cf6b05f..cacd874f6a 100644
--- a/PP/src/pw2gt.f90
+++ b/PP/src/pw2gt.f90
@@ -182,7 +182,7 @@ SUBROUTINE simple_output ( fileout )
IF ( lspinorb ) THEN
DO is = 1, nspin
WRITE(iun,'("# spin component n.",i4)') is
- WRITE(iun,*) dvan_so(1:nh(nt),1:nh(nt),is,nt)
+ WRITE(iun,'(2e25.15)') dvan_so(1:nh(nt),1:nh(nt),is,nt)
END DO
ELSE
WRITE(iun,*) dvan(1:nh(nt),1:nh(nt),nt)
@@ -252,6 +252,7 @@ SUBROUTINE simple_diag ( fileout )
! In order to avoid trouble with the format of complex numbers,
! these are written as "a b", not "(a,b)"
REAL(dp), ALLOCATABLE :: raux(:,:)
+ REAL(dp) :: dvan_re, dvan_im
!
CHARACTER(LEN=80) :: line
INTEGER :: iun, ig, is, ik, ikb, ibnd, na, nt, nt_, i, j, ii, jj, ij, &
@@ -355,7 +356,13 @@ SUBROUTINE simple_diag ( fileout )
DO is=1,nspin
READ(iun,'(a)') line
IF (debug) WRITE(stdout,'(a)') line
- READ(iun,*) dvan_so(1:nh(nt),1:nh(nt),is,nt)
+ !READ(iun,*) dvan_so(1:nh(nt),1:nh(nt),is,nt)
+ DO jh=1,nh(nt)
+ DO ih=1,nh(nt)
+ READ(iun,*) dvan_re, dvan_im
+ dvan_so(ih,jh,is,nt) = CMPLX(dvan_re,dvan_im)
+ END DO
+ END DO
END DO
ELSE
READ(iun,*) dvan(1:nh(nt),1:nh(nt),nt)
From f37a9186f6612063533f53256df9d655a831b058 Mon Sep 17 00:00:00 2001
From: Paolo Giannozzi
Date: Mon, 20 Dec 2021 16:24:59 +0100
Subject: [PATCH 2/3] Not sure why the pipeline has failed
---
Modules/noncol.f90 | 2 --
1 file changed, 2 deletions(-)
diff --git a/Modules/noncol.f90 b/Modules/noncol.f90
index 579db7c1af..aba25f8763 100644
--- a/Modules/noncol.f90
+++ b/Modules/noncol.f90
@@ -14,8 +14,6 @@ MODULE noncollin_module
USE kinds, ONLY : DP
USE parameters, ONLY : ntypx
!
- SAVE
- !
INTEGER :: npol
!! number of coordinates of wfc
INTEGER :: report
From 3acf575fab5c811d074b5878ac8d5036e244eaab Mon Sep 17 00:00:00 2001
From: Paolo Giannozzi
Date: Mon, 20 Dec 2021 18:11:46 +0100
Subject: [PATCH 3/3] [skip-CI] Release notes updated
---
Doc/release-notes | 4 ++++
1 file changed, 4 insertions(+)
diff --git a/Doc/release-notes b/Doc/release-notes
index 9bb8cc6db0..fc61ddf301 100644
--- a/Doc/release-notes
+++ b/Doc/release-notes
@@ -1,4 +1,5 @@
New in 7.0 version:
+ * GPU support for PWscf and CP significantly extended
* RMM-DIIS for CPU (S. Nisihara) and GPU (E. de Paoli, P. Delugas)
* DFT-D3: MPI parallelization and GPU acceleration with OpenACC
* projwfc.x can be used to compute the PDOS in a local basis (I. Timrov)
@@ -31,10 +32,13 @@ Fixed in 7.0 version:
* atomic: the exchange of two lines in import_upf.f90 had broken PAW tests
since v.6.5 (thanks to Chiara Biz for reporting, to AdC for fixing)
* Calculation of ELF for spin-unpolarized cases was grossly wrong in v.6.8
+ * Changes to the i-Pi interface to adapt it to usage with ASE had broken
+ the original functionality
Incompatible changes in 7.0 version:
* Changes to Makefiles and to file "make.inc" (they must be regenerated)
* clib/ deleted, files clib/*.c moved to UtilXlib/ or to Modules/
+ * Some reshuffling of variables for noncollinear and spin-orbit calculations
Known problems in 6.8 version:
* electron-phonon calculation in the non-colinear/spinorbit case is broken