Merge branch 'develop' into 'develop'

PWgui and QE-modes update to v7.0 See merge request QEF/q-e!1683
electronic-structure · Dec 20, 2021 · 7bef933 · 7bef933
2 parents e943567 + c6c31dd
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diff --git a/CPV/Doc/INPUT_CP.html b/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>
diff --git a/CPV/Doc/INPUT_CP.txt b/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
diff --git a/CPV/Doc/INPUT_CPPP.html b/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>
diff --git a/CPV/Doc/INPUT_CPPP.txt b/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
diff --git a/GUI/PWgui/INSTALL b/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. 

diff --git a/GUI/PWgui/VERSION b/GUI/PWgui/VERSION
@@ -1 +1 @@
-6.8
+7.0
diff --git a/GUI/PWgui/examples/pw/additional_k_points b/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
diff --git a/GUI/PWgui/images/pwgui-logo.gif b/GUI/PWgui/images/pwgui-logo.gif
diff --git a/GUI/PWgui/images/pwgui-logo.xcf.bz2 b/GUI/PWgui/images/pwgui-logo.xcf.bz2
diff --git a/GUI/PWgui/modules/bands/bands-help.tcl b/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>      
 

diff --git a/GUI/PWgui/modules/hp/hp-help.tcl b/GUI/PWgui/modules/hp/hp-help.tcl
@@ -549,3 +549,23 @@ are e.g. defects in the system.
 
 }
 
+
+# ------------------------------------------------------------------------
+help dist_thr -helpfmt helpdoc -helptext {
+      <ul>
+<li> <em>Variable: </em><big><b>dist_thr</b></big>
+</li>
+<br><li> <em>Type: </em>REAL</li>
+<br><li> <em>Default: </em> 6.D-4
+         </li>
+<br><li> <em>Description:</em>
+</li>
+<blockquote><pre>
+Threshold (in Bohr) for comparing inter-atomic distances
+when reconstructing the missing elements of the response
+susceptibility in the post-processing step.
+         </pre></blockquote>
+</ul>      
+
+}
+
diff --git a/GUI/PWgui/modules/hp/hp.tcl b/GUI/PWgui/modules/hp/hp.tcl
@@ -191,6 +191,11 @@ module HP\#auto -title "PWSCF GUI: module HP.x" -script {
             -label "Maximum neighbor distance (in Bohr) between two atoms (rmax):"
             -validate fortranreal
         }
+
+        var dist_thr {
+            -label "Threshold (in Bohr) for comparing inter-atomic distances (dist_thr):"
+            -validate fortranreal
+        }
     }
 
     # ----------------------------------------------------------------------

diff --git a/GUI/PWgui/modules/neb/neb-help.tcl b/GUI/PWgui/modules/neb/neb-help.tcl
@@ -360,9 +360,9 @@ are optimised. The other images are kept frozen.
 
 
 # ------------------------------------------------------------------------
-help lfcpopt -helpfmt helpdoc -helptext {
+help lfcp -helpfmt helpdoc -helptext {
       <ul>
-<li> <em>Variable: </em><big><b>lfcpopt</b></big>
+<li> <em>Variable: </em><big><b>lfcp</b></big>
 </li>
 <br><li> <em>Type: </em>LOGICAL</li>
 <br><li> <em>Default: </em> .FALSE.
@@ -376,7 +376,7 @@ If .TRUE. perform a constant bias potential (constant-mu)
 calculation with ESM method (assume_isolated = 'esm' and
 esm_bc = 'bc2' or 'bc3' must be set in SYSTEM namelist).
 "fcp_mu" gives the target Fermi energy.
-See the header of PW/src/fcp.f90 for documentation
+See the header of PW/src/fcp_module.f90 for documentation
                </pre></blockquote>
 </ul>      
 
@@ -391,61 +391,84 @@ help fcp_mu -helpfmt helpdoc -helptext {
 <br><li> <em>Type: </em>REAL</li>
 <br><li> <em>Default: </em> 0.d0
                </li>
-<br><li> <em>See: </em> lfcpopt
+<br><li> <em>See: </em> lfcp
                </li>
 <br><li> <em>Description:</em>
 </li>
 <blockquote><pre>
-If "lfcpopt" == .TRUE., gives the target Fermi energy [Ry].
+If "lfcp" == .TRUE., gives the target Fermi energy [eV].
 One can specify the total charge of the system for the first
-and last image by giving "fcp_tot_charge_first" and "fcp_tot_charge_last"
+and last image by giving "TOTAL_CHARGE" cards
 so that the Fermi energy of these systems will be the target value,
 otherwise "first_last_opt" should be .TRUE.
+For the initial charge of intermediate images, the "TOTAL_CHARGE"
+is linearly interpolated between the initial and the final ones
+unless the "TOTAL_CHARGE" is given in the input file.
                </pre></blockquote>
 </ul>      
 
 }
 
 
 # ------------------------------------------------------------------------
-help fcp_tot_charge_first -helpfmt helpdoc -helptext {
+help fcp_thr -helpfmt helpdoc -helptext {
       <ul>
-<li> <em>Variable: </em><big><b>fcp_tot_charge_first</b></big>
+<li> <em>Variable: </em><big><b>fcp_thr</b></big>
 </li>
 <br><li> <em>Type: </em>REAL</li>
-<br><li> <em>Default: </em> 0.d0
+<br><li> <em>Default: </em> 0.01D0 V
                </li>
-<br><li> <em>See: </em> lfcpopt
+<br><li> <em>See: </em> lfcp
                </li>
 <br><li> <em>Description:</em>
 </li>
 <blockquote><pre>
-Total charge of the system ('tot_charge') for the first image.
-Initial 'tot_charge' for intermediate images will be given by
-linear interpolation of "fcp_tot_charge_first" and "fcp_tot_charge_last"
+The simulation stops when the error ( the maximum of the force
+acting on the FCP in V ) is less than fcp_thr.
                </pre></blockquote>
 </ul>      
 
 }
 
 
 # ------------------------------------------------------------------------
-help fcp_tot_charge_last -helpfmt helpdoc -helptext {
+help fcp_scheme -helpfmt helpdoc -helptext {
       <ul>
-<li> <em>Variable: </em><big><b>fcp_tot_charge_last</b></big>
+<li> <em>Variable: </em><big><b>fcp_scheme</b></big>
 </li>
-<br><li> <em>Type: </em>REAL</li>
-<br><li> <em>Default: </em> 0.d0
+<br><li> <em>Type: </em>CHARACTER</li>
+<br><li> <em>Default: </em> 'lm'
                </li>
-<br><li> <em>See: </em> lfcpopt
+<br><li> <em>See: </em> lfcp
                </li>
 <br><li> <em>Description:</em>
 </li>
-<blockquote><pre>
-Total charge of the system ('tot_charge') for the last image.
-Initial 'tot_charge' for intermediate images will be given by
-linear interpolation of "fcp_tot_charge_first" and "fcp_tot_charge_last"
-               </pre></blockquote>
+<blockquote>
+<pre>
+Specify the type of optimization scheme for FCP:
+                  </pre>
+<dl style="margin-left: 1.5em;">
+<dt><tt><b>'lm'</b> :</tt></dt>
+<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
+Line-Minimization method.
+                  </pre></dd>
+</dl>
+<dl style="margin-left: 1.5em;">
+<dt><tt><b>'newton'</b> :</tt></dt>
+<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
+Newton-Raphson method with diagonal hessian matrix.
+Also, coupling with DIIS.
+                  </pre></dd>
+</dl>
+<dl style="margin-left: 1.5em;">
+<dt><tt><b>'coupled'</b> :</tt></dt>
+<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
+Coupled method with ionic positions.
+This is available only if "opt_scheme" == 'broyden',
+or 'broyden2'.
+                  </pre></dd>
+</dl>
+</blockquote>
 </ul>      
 
 }