Commit 07e2a540 authored by giannozz's avatar giannozz

Merge branch 'master' into 'develop'

A few minor fixes to documentation

See merge request !356
parents f5e59212 8b0030f9
\documentclass[12pt,a4paper]{article}
\def\version{6.3}
\def\version{6.4}
\def\qe{{\sc Quantum ESPRESSO}}
\usepackage{html}
......@@ -124,16 +124,18 @@ Symlinks to executable programs will be placed in the \texttt{bin/} subdirectory
As a final check that compilation was successful,
you may want to run some or all of the tests
and examples. Please see the general User's Guide for their setup. Automated tests for \cpx\ are in directory
\texttt{tests/} and can be run via the
script \texttt{check\_cp.x.j}
and examples.
Automated tests for \cpx\ are in directory
\texttt{test-suite/} and can be run via the
\texttt{Makefile} found there.
Please see the general User's Guide for their setup.
You may take the tests and examples distributed
with \CP\ as templates for writing your own input
files. Input files for tests are contained
in \texttt{tests/} subdirectory with file type
\texttt{*.in1}, \texttt{*.in2}, ... . Input file for examples
are produced if you run the examples in the
files. Input files for tests are contained in
subdirectories \texttt{test-suite/cp\_*} with file type
\texttt{*.in1}, \texttt{*.in2}, ... . Input files for examples
are produced, if you run the examples, in the
\texttt{results/} subdirectories, with names ending
with \texttt{.in}.
......
New in version 6.4:
* Experimental and specific for gamma_only case: specifing nscdm the SCDM localization is performed
only for iterations multiples of nscdm, in the intermediate iterations the localized orbitals are
derived with parallel transport from the last SCDM localization.
* Added experimental version of SCDM localization with many K_POINTS. The calculation using SCDM
is set as in the gamma-only case just specifing localization_thr to any value greater than 0 in
the system namelist.
* It is now possible to limit the number of xml step elements printed out for relaxation or
molecular dynamics simulation setting the envinroment variable MAX_XML_STEPS, useful in case
of very long trajectories to avoid issues due to too large file size.
* Experimental version of SCDM localization with k-points, activated like for
k=0 by specifying in &system namelist a value > 0 for "localization_thr".
* It is now possible to limit the number of xml step elements printed out
for relaxation or molecular dynamics simulation, by setting the environment
variable MAX_XML_STEPS. Useful in case of very long trajectories to avoid
issues due to too large file size.
* EPW works with ultrasoft pseudopotentials (F. Giustino, S. Poncé, R. Margine)
* New code hp.x to compute Hubbard parameters using density-functional
perturbation theory (experimental stage) (I. Timrov, N. Marzari, and M. Cococcioni,
......@@ -19,7 +16,7 @@ New in version 6.4:
and M. Cococcioni, in preparation)
* XDM now works also for USPP and norm-conserving PP
Problems fixed in development version (+ = in qe-6.3-backports as well) :
Problems fixed in version 6.4 (+ = in qe-6.3-backports as well) :
+ index not correctly initialized in LSDA phonon with core corrections
+ GTH pseudopotentials in analytical form wrongly computed in some cases
+ projwfc.x not working with new xml format in noncolinear/spinorbit case
......@@ -40,7 +37,7 @@ Problems fixed in development version (+ = in qe-6.3-backports as well) :
pseudopotentials was not working.
+ bad format in upf%comment when writing the PP_INFO section of UPF v2 PPs
Incompatible changes in development version:
Incompatible changes in version 6.4 version:
* Charge density in the LSDA case is stored as (up+down, up-down) and no longer
as (up,down). Output data format is unchanged to (up+down, up-down)
* Non-symmorphic operations are always allowed and the FFT grid is made
......@@ -56,7 +53,7 @@ Incompatible changes in development version:
variables of turbo_lanczos.x and turbo_davidson.x. Instead, they are read
from the XML file produced by pw.x. The variable real_space_debug was removed.
Known problems in development version:
Known problems in version 6.4:
* Frequent "dexx is negative" errors with hybrid functionals
New in 6.3 version:
......
\documentclass[12pt,a4paper]{article}
\def\version{6.3}
\def\version{6.4}
\def\qe{{\sc Quantum ESPRESSO}}
\usepackage{html}
......
\documentclass[12pt,a4paper]{article}
\def\version{6.3}
\def\version{6.4}
\def\qe{{\sc Quantum ESPRESSO}}
\usepackage{html}
......
......@@ -40,17 +40,15 @@ SUBROUTINE external_wg_corr_force( rhor, force )
USE kinds, ONLY : DP
USE cell_base, ONLY : omega
USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau, zv
use lsda_mod, only : nspin
USE gvect, ONLY : ngm, g
USE fft_base, ONLY : dfftp
USE fft_interfaces, ONLY : fwfft
!
USE martyna_tuckerman, ONLY : wg_corr_force
USE vlocal, ONLY : strf
!
IMPLICIT NONE
!
REAL( DP ), INTENT(IN) :: rhor ( dfftp%nnr, nspin )
REAL( DP ), INTENT(IN) :: rhor ( dfftp%nnr )
REAL( DP ), INTENT(OUT) :: force (3, nat)
!
! ... Local variables
......@@ -58,8 +56,7 @@ SUBROUTINE external_wg_corr_force( rhor, force )
COMPLEX (DP), ALLOCATABLE :: auxg( : ), auxr( : )
!
allocate(auxr(dfftp%nnr))
auxr = cmplx(rhor(:,1),0.0_dp)
if ( nspin .eq. 2 ) auxr = auxr + cmplx(rhor(:,2),0.0_dp)
auxr = cmplx(rhor,0.0_dp)
call fwfft ("Rho", auxr, dfftp)
!
allocate(auxg(ngm))
......@@ -87,20 +84,19 @@ SUBROUTINE external_force_lc( rhor, force )
USE ions_base, ONLY : nat, ityp, tau
USE fft_base, ONLY : dfftp
USE gvect, ONLY : ngm, gstart, ngl, igtongl, g
use lsda_mod, only : nspin
USE control_flags, ONLY : gamma_only
!
USE vlocal, ONLY : vloc
!
IMPLICIT NONE
!
REAL( DP ), INTENT(IN) :: rhor ( dfftp%nnr, nspin )
REAL( DP ), INTENT(IN) :: rhor ( dfftp%nnr )
REAL( DP ), INTENT(OUT) :: force ( 3, nat )
!
! ... Local variables
!
CALL force_lc( nat, tau, ityp, alat, omega, ngm, ngl, igtongl, &
g, rhor(:,1), dfftp%nl, gstart, gamma_only, vloc, force )
g, rhor, dfftp%nl, gstart, gamma_only, vloc, force )
!
RETURN
!
......
......@@ -10,7 +10,7 @@
8. verify that install/configure is updated and aligned with install/configure.ac
9. update version number in Modules/version.f90
10. set a git branch "qe-x.y[.z]" for version x.y[.z]
11. align github to gitlab
11. align master to develop, github to gitlab
12. make packages on gitlab and github
13. if there are changes to che schema, copy the new schema to
quantumespresso@qe.safevps.it:/storage/vhosts/quantum-espresso.org/ns/qes
......
#! /bin/sh
# Guess values for system-dependent variables and create Makefiles.
# Generated by GNU Autoconf 2.69 for ESPRESSO 6.3.
# Generated by GNU Autoconf 2.69 for ESPRESSO 6.4.
#
#
# Copyright (C) 1992-1996, 1998-2012 Free Software Foundation, Inc.
......@@ -577,8 +577,8 @@ MAKEFLAGS=
# Identity of this package.
PACKAGE_NAME='ESPRESSO'
PACKAGE_TARNAME='espresso'
PACKAGE_VERSION='6.3'
PACKAGE_STRING='ESPRESSO 6.3'
PACKAGE_VERSION='6.4'
PACKAGE_STRING='ESPRESSO 6.4'
PACKAGE_BUGREPORT=''
PACKAGE_URL=''
......@@ -1328,7 +1328,7 @@ if test "$ac_init_help" = "long"; then
# Omit some internal or obsolete options to make the list less imposing.
# This message is too long to be a string in the A/UX 3.1 sh.
cat <<_ACEOF
\`configure' configures ESPRESSO 6.3 to adapt to many kinds of systems.
\`configure' configures ESPRESSO 6.4 to adapt to many kinds of systems.
Usage: $0 [OPTION]... [VAR=VALUE]...
......@@ -1393,7 +1393,7 @@ fi
if test -n "$ac_init_help"; then
case $ac_init_help in
short | recursive ) echo "Configuration of ESPRESSO 6.3:";;
short | recursive ) echo "Configuration of ESPRESSO 6.4:";;
esac
cat <<\_ACEOF
......@@ -1522,7 +1522,7 @@ fi
test -n "$ac_init_help" && exit $ac_status
if $ac_init_version; then
cat <<\_ACEOF
ESPRESSO configure 6.3
ESPRESSO configure 6.4
generated by GNU Autoconf 2.69
Copyright (C) 2012 Free Software Foundation, Inc.
......@@ -1988,7 +1988,7 @@ cat >config.log <<_ACEOF
This file contains any messages produced by compilers while
running configure, to aid debugging if configure makes a mistake.
It was created by ESPRESSO $as_me 6.3, which was
It was created by ESPRESSO $as_me 6.4, which was
generated by GNU Autoconf 2.69. Invocation command line was
$ $0 $@
......@@ -10575,7 +10575,7 @@ cat >>$CONFIG_STATUS <<\_ACEOF || ac_write_fail=1
# report actual input values of CONFIG_FILES etc. instead of their
# values after options handling.
ac_log="
This file was extended by ESPRESSO $as_me 6.3, which was
This file was extended by ESPRESSO $as_me 6.4, which was
generated by GNU Autoconf 2.69. Invocation command line was
CONFIG_FILES = $CONFIG_FILES
......@@ -10637,7 +10637,7 @@ _ACEOF
cat >>$CONFIG_STATUS <<_ACEOF || ac_write_fail=1
ac_cs_config="`$as_echo "$ac_configure_args" | sed 's/^ //; s/[\\""\`\$]/\\\\&/g'`"
ac_cs_version="\\
ESPRESSO config.status 6.3
ESPRESSO config.status 6.4
configured by $0, generated by GNU Autoconf 2.69,
with options \\"\$ac_cs_config\\"
......
......@@ -6,7 +6,7 @@
# of the License. See the file `License' in the root directory
# of the present distribution.
AC_INIT(ESPRESSO, 6.3, , espresso)
AC_INIT(ESPRESSO, 6.4, , espresso)
AC_PREREQ(2.64)
AC_CONFIG_MACRO_DIR([m4/])
......
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