merge latest develop

CMakeLists.txt

@@ -13,7 +13,7 @@ cmake_minimum_required(VERSION 3.14 FATAL_ERROR)
 set(CMAKE_POLICY_DEFAULT_CMP0048 NEW)
 
 project(qe
-    VERSION 6.8
+    VERSION 7.0
     DESCRIPTION "ESPRESSO: opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization"
     LANGUAGES Fortran C CXX)
 
@@ -433,10 +433,10 @@ else()
     endif()
     message(STATUS "Installing LAPACK via submodule")
     qe_git_submodule_update(external/lapack)
-    add_subdirectory(external/lapack EXCLUDE_FROM_ALL)
+    add_subdirectory(external/lapack)
     target_link_libraries(qe_lapack INTERFACE lapack)
-    qe_fix_fortran_modules(lapack)
-    qe_install_targets(lapack)
+    # make lapack ready for other external libraries like mbd
+    set(LAPACK_LIBRARIES lapack)
 endif()
 
 ###########################################################

CPV/Doc/INPUT_CP.html

@@ -46,7 +46,7 @@
 <tr><th style="margin: 3 3 3 10; background: #005789; background: linear-gradient(rgba(0,87,137,1),rgba(0,119,189,1)); color: #ffffee; ">
 <h1 style="margin: 10 10 10 15; text-align: left;"> Input File Description </h1>
 <h2 style="margin: 10 10 10 15; text-align: left;"> Program:
-	      cp.x / CP / Quantum Espresso<span style="font-weight: normal;"> (version: 6.8)</span>
+	      cp.x / CP / Quantum Espresso<span style="font-weight: normal;"> (version: 7.0)</span>
 </h2>
 </th></tr>
 <tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
@@ -3988,7 +3988,7 @@ <h3>Description of items:</h3>
 </td></tr>
 </table>
 <small>
-	  This file has been created by helpdoc utility on Wed Nov 17 17:34:12 CET 2021.
+	  This file has been created by helpdoc utility on Sat Dec 18 20:08:38 CET 2021.
 	</small>
 </body>
 </html>

CPV/Doc/INPUT_CP.txt

@@ -3,7 +3,7 @@
 ------------------------------------------------------------------------
 INPUT FILE DESCRIPTION
 
-Program: cp.x / CP / Quantum Espresso (version: 6.8)
+Program: cp.x / CP / Quantum Espresso (version: 7.0)
 ------------------------------------------------------------------------
 
 
@@ -2517,4 +2517,4 @@ CARD: PLOT_WANNIER
 ### END OF SUPERCARD :  AUTOPILOT/ENDRULES #############################
 
 
-This file has been created by helpdoc utility on Wed Nov 17 17:34:12 CET 2021
+This file has been created by helpdoc utility on Sat Dec 18 20:08:38 CET 2021

CPV/Doc/INPUT_CPPP.def

@@ -123,6 +123,7 @@ namelist follow:
 	    default { 1 } 
 	    info {
 		Number of replicas of atomic positions along cell parameters. 
+                CURRENTLY DISABLED
 
 		If np1, np2, np3 are 1 or not specified, cppp.x does not 
 		replicate atomic positions in space.

CPV/Doc/INPUT_CPPP.html

@@ -46,7 +46,7 @@
 <tr><th style="margin: 3 3 3 10; background: #005789; background: linear-gradient(rgba(0,87,137,1),rgba(0,119,189,1)); color: #ffffee; ">
 <h1 style="margin: 10 10 10 15; text-align: left;"> Input File Description </h1>
 <h2 style="margin: 10 10 10 15; text-align: left;"> Program:
-	      cppp.x / CP / Quantum Espresso<span style="font-weight: normal;"> (version: 6.8)</span>
+	      cppp.x / CP / Quantum Espresso<span style="font-weight: normal;"> (version: 7.0)</span>
 </h2>
 </th></tr>
 <tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
@@ -265,6 +265,7 @@ <h3>TABLE OF CONTENTS</h3>
 </tr>
 <tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
 Number of replicas of atomic positions along cell parameters.
+CURRENTLY DISABLED
 
 If np1, np2, np3 are 1 or not specified, cppp.x does not
 replicate atomic positions in space.
@@ -331,7 +332,7 @@ <h3>TABLE OF CONTENTS</h3>
 </td></tr>
 </table>
 <small>
-	  This file has been created by helpdoc utility on Wed Nov 17 17:34:12 CET 2021.
+	  This file has been created by helpdoc utility on Sat Dec 18 20:08:38 CET 2021.
 	</small>
 </body>
 </html>

CPV/Doc/INPUT_CPPP.txt

@@ -3,7 +3,7 @@
 ------------------------------------------------------------------------
 INPUT FILE DESCRIPTION
 
-Program: cppp.x / CP / Quantum Espresso (version: 6.8)
+Program: cppp.x / CP / Quantum Espresso (version: 7.0)
 ------------------------------------------------------------------------
 
 
@@ -137,6 +137,7 @@ NAMELIST: &INPUTPP
    Type:           INTEGER
    Default:        1
    Description:    Number of replicas of atomic positions along cell parameters.
+                   CURRENTLY DISABLED
 
                    If np1, np2, np3 are 1 or not specified, cppp.x does not
                    replicate atomic positions in space.
@@ -179,4 +180,4 @@ NAMELIST: &INPUTPP
 ===END OF NAMELIST======================================================
 
 
-This file has been created by helpdoc utility on Wed Nov 17 17:34:12 CET 2021
+This file has been created by helpdoc utility on Sat Dec 18 20:08:38 CET 2021

CPV/Doc/user_guide.md

@@ -3,7 +3,7 @@
 Introduction
 ============
 
-This guide covers the usage of the `CP` package, version 6.8, a core
+This guide covers the usage of the `CP` package, version 7.0, a core
 component of the Quantum ESPRESSO distribution. Further documentation,
 beyond what is provided in this guide, can be found in the directory
 `CPV/Doc/`, containing a copy of this guide.
@@ -28,6 +28,16 @@ merged with `CP`, was developed by Carlo Cavazzoni (Leonardo), Gerardo
 Ballabio (CINECA), Sandro Scandolo (ICTP), Guido Chiarotti, Paolo Focher,
 and others. We quote in particular:
 
+-   Sergio Orlandini (CINECA) for completing the CUDA Fortran acceleration
+    started by Carlo Cavazzoni
+
+-   Fabio Affinito and Maruella Ippolito (CINECA) for testing and benchmarking
+
+-   Ivan Carnimeo and Pietro Delugas (SISSA) for further openACC acceleration
+
+-   Riccardo Bertossa (SISSA) for extensive refactoring of ensemble dynamics /
+    conjugate gradient part
+
 -   Federico Grasselli and Riccardo Bertossa (SISSA) for bug fixes,
     extensions to Autopilot;
 

CPV/src/cp_restart_new.f90

@@ -363,8 +363,9 @@ SUBROUTINE cp_writefile( ndw, ascii, nfi, simtime, acc, nk, xk,          &
 ! ... MAGNETIZATION
 !-------------------------------------------------------------------------------
          !
-         CALL qexsd_init_magnetization(output_obj%magnetization, lsda, .false.,&
-              .false., 0.0_dp, [0.0_dp,0.0_dp, 0.0_dp], 0.0_dp, .false.)
+         CALL qexsd_init_magnetization(output_obj%magnetization, LSDA = lsda, NONCOLIN = .false.,&
+              SPINORBIT = .false., ABSOLUTE_MAG = 0.d0, ATM = atm, ITYP = ityp )
+         output_obj%magnetization_ispresent = lsda
          !
 !-------------------------------------------------------------------------------
 ! ... TOTAL ENERGY
@@ -786,7 +787,7 @@ SUBROUTINE cp_readfile( ndr, ascii, nfi, simtime, acc, nk, xk,   &
       CALL set_vdw_corr (vdw_corr, llondon, ldftd3, ts_vdw, mbd_vdw, lxdm )
       IF ( ldftd3 ) CALL errore('cp_readfile','DFT-D3 not implemented',1)
       !
-      lsda_ = output_obj%magnetization%lsda
+      lsda_ = output_obj%magnetization_ispresent .AND. output_obj%magnetization%lsda
       IF ( lsda_ .AND. (nspin /= 2) ) CALL errore('cp_readfile','wrong spin',1)
       !
       nbnd_ = nupdwn(1)

CPV/src/cprstart.f90

@@ -20,7 +20,7 @@ PROGRAM main
   !
   USE input,         ONLY : iosys_pseudo, iosys
   USE io_global,     ONLY : ionode, ionode_id
-  USE environment,   ONLY : environment_start
+  USE environment,   ONLY : environment_start, print_cuda_info
   USE check_stop,    ONLY : check_stop_init
   USE mp_global,     ONLY : mp_startup
   USE mp_images,     ONLY : intra_image_comm
@@ -38,6 +38,7 @@ PROGRAM main
   ! ... start the environment
   !
   CALL environment_start( 'CP' )
+  CALL print_cuda_info() 
   !
   ! reading plugin arguments
   !

CPV/src/gram.f90

@@ -5,22 +5,7 @@
 ! in the root directory of the present distribution,
 ! or http://www.gnu.org/copyleft/gpl.txt .
 !
-#if defined (_OPENACC) 
- #ifndef __OPENACC 
-  #define __OPENACC 
- #endif
-#endif 
-#if defined (__OPENACC) 
- #define DEV_ACC !$acc 
- #define DEV_OMP !!! 
- #define START_WSHARE DEV_ACC  kernels 
- #define END_WSHARE   DEV_ACC end  kernels
-#else 
-#define DEV_ACC !!!
-#define DEV_OMP !$omp 
-#define START_WSHARE DEV_OMP workshare
-#define END_WSHARE   DEV_OMP end workshare
-#endif
+#include <cpv_device_macros.h> 
 !-------------------------------------------------------------------------
 SUBROUTINE gram_bgrp( betae, bec_bgrp, nkbx, cp_bgrp, ngwx )
 !-----------------------------------------------------------------------

CPV/src/potentials.f90

@@ -357,7 +357,7 @@ SUBROUTINE force_loc_x( tscreen, rhoeg, fion, rhops, vps, ei1, ei2, ei3, &
 
 !
 
-DEV_ACC data present(rhoeg, rhops, mill,g ) copy(fion)  create(rp(s_ngm_)) copyin(sfac, screen_coul, gg, vps, ityp,ei1, ei2, ei3) 
+DEV_ACC data present(rhoeg, rhops, mill,g ) copy(fion)  create(rp(1:s_ngm_)) copyin(sfac, screen_coul, gg, vps, ityp,ei1, ei2, ei3) 
 !
 DEV_OMP parallel default(none) &
 DEV_OMP shared(gstart, dffts,sfac, rhops, screen_coul, rhoeg, nsp, gg, tpiba2, tpiba, mill, g, &

Doc/release-notes

@@ -1,4 +1,5 @@
-New in development version:
+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)
@@ -11,7 +12,7 @@ New in development version:
     For the full list of new features, bug fixes, and changes leading to backward incompatibility issues,
     please visit the Releases page of the EPW documentation site [https://docs.epw-code.org/doc/Releases.html].
 
-Fixed in development version:
+Fixed in 7.0 version:
   * Possible out-of-bound error (gfortran only) could crash DFT+U
   * incorrect exx factor multiplication in the gga term of polarized cx0 
     functional (v.6.8 only)
@@ -28,10 +29,16 @@ Fixed in development version:
   * CP with DFT+U could crash when writing the xml file (since v.6.6)
   * Restart of electron-phonon calculations was not working due to a missing
     tag (thanks to Miguel Marques for reporting this)
+  * 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 develoment version:
+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

Doc/user_guide.tex

@@ -881,7 +881,7 @@ \subsubsection{Special cases}
 In order to see the available parameters for a given \libxc\ functional and their corresponding indexes, the \texttt{xc\_infos.x} program is available in \texttt{XClib} folder. For more details see Sec. \ref{SubSec:XCtest}.\\
 The two routines can be called almost anywhere in \qe, however, as any other \texttt{XClib} setting routine, they must be declared through the \texttt{xc\_lib} module.\\
 Without setting the external parameters inside the code, their default value will be assumed. This could lead to results different from the expectations.\\
-In any case, when external parameters are needed by the chosen functionals, a warning message will appear in the output of \qe.
+In any case, when external parameters are needed by the chosen functionals, a warning message will appear in the output of \qe. An example of Libxc parameter setting can be found in the \texttt{xclib\_test.f90} code (see below).
 %
 \paragraph{Functionals with partial output.}
 A few \libxc\ functional routines provides the potential but not the energy. These functionals are available in \qe\ for all the families and their output energy is set to zero.

GUI/PWgui/INSTALL

@@ -57,40 +57,16 @@ For example, for GNU/Linux Debian-based distributions, execute as root
    * apt-get update; apt-get install iwidgets4 
 
 (this will install also tcl/tk/itcl/itk, because iwidgets depend on them).
-On RedHat-based distributions, the analogous command is "yum". Hence:
-
-   * yum install iwidgets
-
-As for the Archlinux consider the following installation instructions
-(due to Gonzalo Aguirre): neither itk nor iwidgets are in the official
-repositories, so they should be obtained from the AUR using the
-following recipe:
-
-   * yaourt -S itk-cvs 
-   * yaourt -S iwidgets
-
-If an issue arises during the iwidgets installation, check where the
-itk-cvs is installed (pacman -Ql itk-cvs) and specify the directory
-explicitly while building the iwidgets package (e.g.:
---with-itk=/usr/lib/itk3.4)
-
-
-Alternatively you may install ActiveTcl8.4 (which has all the required
-software built-in) from:
-
-   http://www.activestate.com/activetcl/downloads/
-
-BEWARE: do not install the newer 8.5 or 8.6 version of ActiveTcl,
-        because they do not contain all the needed software. The
-        version 8.4 is mandatory !!!
+On fedora-based distributions, the analogous command is "dnf". Hence:
 
+   * dnf install iwidgets
 
 Once your computer has all the needed software, your source package is
 ready to run. You only need to untar the PWgui source tarball, i.e.:
 
-   * gunzip -c PWgui-<version>.tgz | tar xvf -
-or
    * tar zxvf  PWgui-<version>.tgz
+or
+   * gunzip -c PWgui-<version>.tgz | tar xvf -
 
 where <version> stands for version number. To launch the PWgui
 program, type: pwgui. 

GUI/PWgui/VERSION

@@ -1 +1 @@
-6.8
+7.0

GUI/PWgui/examples/pw/additional_k_points

@@ -0,0 +1,62 @@
+ADDITIONAL_K_POINTS
+  60
+   0.0625000  0.0625000  0.0625000   0.0
+   0.0625000  0.0625000  0.1875000   0.0
+   0.0625000  0.0625000  0.3125000   0.0
+   0.0625000  0.0625000  0.4375000   0.0
+   0.0625000  0.0625000  0.5625000   0.0
+   0.0625000  0.0625000  0.6875000   0.0
+   0.0625000  0.0625000  0.8125000   0.0
+   0.0625000  0.0625000  0.9375000   0.0
+   0.0625000  0.1875000  0.1875000   0.0
+   0.0625000  0.1875000  0.3125000   0.0
+   0.0625000  0.1875000  0.4375000   0.0
+   0.0625000  0.1875000  0.5625000   0.0
+   0.0625000  0.1875000  0.6875000   0.0
+   0.0625000  0.1875000  0.8125000   0.0
+   0.0625000  0.1875000  0.9375000   0.0
+   0.0625000  0.3125000  0.3125000   0.0
+   0.0625000  0.3125000  0.4375000   0.0
+   0.0625000  0.3125000  0.5625000   0.0
+   0.0625000  0.3125000  0.6875000   0.0
+   0.0625000  0.3125000  0.8125000   0.0
+   0.0625000  0.3125000  0.9375000   0.0
+   0.0625000  0.4375000  0.4375000   0.0
+   0.0625000  0.4375000  0.5625000   0.0
+   0.0625000  0.4375000  0.6875000   0.0
+   0.0625000  0.4375000  0.8125000   0.0
+   0.0625000  0.4375000  0.9375000   0.0
+   0.0625000  0.5625000  0.5625000   0.0
+   0.0625000  0.5625000  0.6875000   0.0
+   0.0625000  0.5625000  0.8125000   0.0
+   0.0625000  0.6875000  0.6875000   0.0
+   0.0625000  0.6875000  0.8125000   0.0
+   0.0625000  0.8125000  0.8125000   0.0
+   0.1875000  0.1875000  0.1875000   0.0
+   0.1875000  0.1875000  0.3125000   0.0
+   0.1875000  0.1875000  0.4375000   0.0
+   0.1875000  0.1875000  0.5625000   0.0
+   0.1875000  0.1875000  0.6875000   0.0
+   0.1875000  0.1875000  0.8125000   0.0
+   0.1875000  0.3125000  0.3125000   0.0
+   0.1875000  0.3125000  0.4375000   0.0
+   0.1875000  0.3125000  0.5625000   0.0
+   0.1875000  0.3125000  0.6875000   0.0
+   0.1875000  0.3125000  0.8125000   0.0
+   0.1875000  0.4375000  0.4375000   0.0
+   0.1875000  0.4375000  0.5625000   0.0
+   0.1875000  0.4375000  0.6875000   0.0
+   0.1875000  0.4375000  0.8125000   0.0
+   0.1875000  0.5625000  0.5625000   0.0
+   0.1875000  0.5625000  0.6875000   0.0
+   0.1875000  0.6875000  0.6875000   0.0
+   0.3125000  0.3125000  0.3125000   0.0
+   0.3125000  0.3125000  0.4375000   0.0
+   0.3125000  0.3125000  0.5625000   0.0
+   0.3125000  0.3125000  0.6875000   0.0
+   0.3125000  0.4375000  0.4375000   0.0
+   0.3125000  0.4375000  0.5625000   0.0
+   0.3125000  0.4375000  0.6875000   0.0
+   0.3125000  0.5625000  0.5625000   0.0
+   0.4375000  0.4375000  0.4375000   0.0
+   0.4375000  0.4375000  0.5625000   0.0

GUI/PWgui/modules/bands/bands-help.tcl

@@ -112,7 +112,11 @@ help lp -helpfmt helpdoc -helptext {
 <blockquote><pre>
 If .true. matrix elements of the momentum operator p between
 conduction and valence bands are computed and written to file
-specified in "filp"
+specified in "filp".
+The matrix elements include the contribution from the nonlocal
+potential, i*m*[V_nl, x]. In other words, the calculated matrix elements
+are those of the velocity operator i*m*[H, x] times mass, not those of
+the true momentum operator.
          </pre></blockquote>
 </ul>