Merge branch 'master' into 'master'

Merge of final (?) 6.7 release

See merge request QEF/q-e!1223

CPV/Doc/Makefile

@@ -1,4 +1,4 @@
-VERSION = 6.7
+VERSION := $(shell awk -F\' '/version_number/{print $$2}' ../../include/qe_version.h )
 HELPDOC = ../../dev-tools/helpdoc -version $(VERSION)
 LATEX   = pdflatex
 LATEX2HTML = latex2html

CPV/src/exx_module.f90

@@ -285,10 +285,10 @@ SUBROUTINE exx_initialize()
           & The exx_me_rcut_self should be set smaller than half the minimum cell length',1)
       !
       IF(fftx_ntgrp(dffts).GT.1) CALL errore('exx_module','EXX calculation error : &
-          & taskgroup (-ntg) > 1 needed for zeta>1 calculations currently broken and will&
-          & be fixed in an up-coming major update. Please contact Robert A. DiStasio Jr.&
+          & taskgroup (-ntg) > 1 needed for zeta>1 calculations currently unavailable and will&
+          & become available in the next major update. Please contact Robert A. DiStasio Jr.&
           & (distasio@cornell.edu) if you should need assistance reverting to an earlier&
-          & version with working taskgroup supoprt.',1)
+          & version with working taskgroup support.',1)
       !
       IF(nproc_image.GE.nbsp) THEN
         !

FFTXlib/fft_helper_subroutines.f90

@@ -16,6 +16,12 @@ MODULE fft_helper_subroutines
 &                    tg_reduce_rho_5
   END INTERFACE
 
+  INTERFACE c2psi_gamma
+    MODULE PROCEDURE c2psi_gamma_cpu
+#ifdef __CUDA
+    MODULE PROCEDURE c2psi_gamma_gpu
+#endif
+  END INTERFACE
   PRIVATE
   PUBLIC :: fftx_threed2oned, fftx_oned2threed
   PUBLIC :: tg_reduce_rho
@@ -293,7 +299,7 @@ SUBROUTINE fftx_add_field( r, f, desc )
   END SUBROUTINE
 
 
-  SUBROUTINE c2psi_gamma( desc, psi, c, ca )
+  SUBROUTINE c2psi_gamma_cpu( desc, psi, c, ca )
      !
      !  Copy wave-functions from 1D array (c_bgrp) to 3D array (psi) in Fourier space
      !
@@ -326,6 +332,48 @@ SUBROUTINE c2psi_gamma( desc, psi, c, ca )
      END IF
   END SUBROUTINE
 
+#ifdef __CUDA
+  SUBROUTINE c2psi_gamma_gpu( desc, psi, c, ca )
+     !
+     !  Copy wave-functions from 1D array (c_bgrp) to 3D array (psi) in Fourier space,
+     !  GPU implementation.
+     !
+     USE fft_param
+     USE fft_types,      ONLY : fft_type_descriptor
+     TYPE(fft_type_descriptor), INTENT(in) :: desc
+     complex(DP), DEVICE, INTENT(OUT) :: psi(:)
+     complex(DP), DEVICE, INTENT(IN) :: c(:)
+     complex(DP), DEVICE, OPTIONAL, INTENT(IN) :: ca(:)
+     complex(DP), parameter :: ci=(0.0d0,1.0d0)
+     integer :: ig
+     integer, device, pointer :: nlm_d(:), nl_d(:)
+
+     nlm_d => desc%nlm_d
+     nl_d => desc%nl_d
+     !
+     psi = 0.0d0
+     !
+     !  nlm and nl array: hold conversion indices form 3D to
+     !     1-D vectors. Columns along the z-direction are stored
+     !     contigiously
+     !  c array: stores the Fourier expansion coefficients
+     !     Loop for all local g-vectors (ngw)
+     IF( PRESENT(ca) ) THEN
+        !$cuf kernel do (1)
+        do ig = 1, desc%ngw
+           psi( nlm_d( ig ) ) = CONJG( c( ig ) ) + ci * conjg( ca( ig ))
+           psi( nl_d( ig ) ) = c( ig ) + ci * ca( ig )
+        end do
+     ELSE
+        !$cuf kernel do (1)
+        do ig = 1, desc%ngw
+           psi( nlm_d( ig ) ) = CONJG( c( ig ) )
+           psi( nl_d( ig ) ) = c( ig )
+        end do
+     END IF
+  END SUBROUTINE
+#endif
+
   SUBROUTINE c2psi_k( desc, psi, c, igk, ngk)
      !
      !  Copy wave-functions from 1D array (c/evc) ordered according (k+G) index igk 

GUI/PWgui/NEWS

@@ -1,7 +1,10 @@
+Version: 6.7
+        * hp.x module added
+
 Version: 6.2
         * d3.x module disabled
 
-Version: 5.0svn
+Version: 5.0
         * adding bands.x and dos.x modules
         * note the syntax change for projwfc.x, bands.x, and dos.x,
           where the &INPUTPP namelist was changed to &PROJWFC, &BANDS,

GUI/PWgui/README

@@ -44,6 +44,7 @@ Currently, the following PWscf programs (modules) are supported:
  * bands.x
  * dos.x
  * ld1.x (atomic)
+ * hp.x
 
 Directory structure of the PWgui source package:
 
@@ -106,4 +107,4 @@ following:
 
 
 --
-Anton Kokalj (tone.kokalj@ijs.si), Mon Jan 23 12:28:40 CET 2012
+Anton Kokalj (tone.kokalj@ijs.si), 29 Nov 2020 

GUI/PWgui/VERSION

@@ -1 +1 @@
-6.6
+6.7

GUI/PWgui/doc/pwdocs/Makefile

@@ -9,7 +9,8 @@ INPUT_FILES_HTML = \
         INPUT_PROJWFC.html \
         INPUT_BANDS.html \
         INPUT_DOS.html \
-        INPUT_LD1.html
+        INPUT_LD1.html \
+        INPUT_HP.html
 
 INPUT_FILES_TXT = $(INPUT_FILES_HTML:.html=.txt)
 LINK_FILES      = $(INPUT_FILES_TXT) 
@@ -39,6 +40,7 @@ input_html: links
 	./htmlise.sh INPUT_BANDS.txt   > INPUT_BANDS.html
 	./htmlise.sh INPUT_DOS.txt     > INPUT_DOS.html
 	./htmlise.sh INPUT_LD1.txt     > INPUT_LD1.html
+	./htmlise.sh INPUT_HP.txt      > INPUT_HP.html
 
 make_user_guide: links
 	rm -rf user_guide/

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

@@ -354,7 +354,7 @@ help lsd -helpfmt helpdoc -helptext {
 1 ... spin-polarized calculation
 
 <b>BEWARE:</b>
-not allowed if iswitch=3 (PP generation) or with full
+not allowed if "iswitch"=3 (PP generation) or with full
 relativistic calculation
          </pre></blockquote>
 </ul>      
@@ -525,7 +525,7 @@ help verbosity -helpfmt helpdoc -helptext {
 <blockquote><pre>
 <b>'low'</b> or <b>'high'</b>
 
-if <b>'high'</b> with iswitch=2,3 prints separately core and
+if <b>'high'</b> with "iswitch"=2,3 prints separately core and
 valence contributions to the energies. Print the
 frozen-core energy.
          </pre></blockquote>
@@ -777,12 +777,12 @@ help pseudotype -helpfmt helpdoc -helptext {
 </li>
 <blockquote><pre>
 1 ... norm-conserving, single-projector PP
-      IMPORTANT: if pseudotype=1 all calculations are done
+      <b>IMPORTANT:</b> if pseudotype=1 all calculations are done
       using the SEMILOCAL form, not the separable nonlocal form
 
 2 ... norm-conserving PP in separable form (obsolescent)
       All calculations are done using SEPARABLE non-local form
-      IMPORTANT: multiple projectors allowed but not properly
+      <b>IMPORTANT:</b> multiple projectors allowed but not properly
       implemented, use only if you know what you are doing
 
 3 ... ultrasoft PP or PAW
@@ -1423,7 +1423,7 @@ help nconf -helpfmt helpdoc -helptext {
          </li>
 <br><li> <em>Description:</em>
 </li>
-<blockquote><pre> the number of configurations to be tested. For iswitch = 4 nconf=2
+<blockquote><pre> the number of configurations to be tested. For "iswitch"=4 nconf=2
          </pre></blockquote>
 </ul>      
 
@@ -1438,7 +1438,7 @@ help file_pseudo -helpfmt helpdoc -helptext {
 <br><li> <em>Type: </em>CHARACTER</li>
 <br><li> <em>Default: </em> ' '
          </li>
-<br><li> <em>Status: </em> ignored if iswitch=3
+<br><li> <em>Status: </em> ignored if "iswitch"=3
          </li>
 <br><li> <em>Description:</em>
 </li>
@@ -1453,7 +1453,7 @@ the old RRKJ format is first tried;
 
 * otherwise, the old NC format is read.
 
-IMPORTANT: in the latter case, all calculations are done
+<b>IMPORTANT:</b> in the latter case, all calculations are done
 using the SEMILOCAL form, not the separable nonlocal form.
 Use the UPF format if you want to test the separable form!
          </pre></blockquote>
@@ -1515,9 +1515,10 @@ help configts -helpfmt helpdoc -helptext {
 <br><li> <em>Description:</em>
 </li>
 <blockquote><pre>
-A string containing the test valence electronic
-configuration nc, nc=1,nconf. Same syntax as for "config".
-If configts(i) is not set, the electron configuration
+A string array containing the test electronic configuration.
+"configts"(nc), nc=1,"nconf", has the same syntax as for "config"
+but only VALENCE states must be included.
+If "configts"(i) is not set, the electron configuration
 is read from the cards following the namelist.
          </pre></blockquote>
 </ul>      
@@ -1581,7 +1582,7 @@ help rcutv -helpfmt helpdoc -helptext {
 </li>
 <blockquote><pre>
 Cutoff distance (CUT) for the inclusion of LDA-1/2 potential.
-                  Needed (mandatory) only if iswitch = 4
+Needed (mandatory) only if "iswitch" = 4
          </pre></blockquote>
 </ul>      
 

GUI/PWgui/modules/dos/dos.tcl

@@ -7,7 +7,7 @@ module Dos\#auto -title "PWSCF GUI: module Dos.x" -script {
     namelist dos -name "DOS" {
 	optional {
 	    var prefix {
-		-label    "Prefix of punch file saved by program PW.X (prefix):" 
+		-label    "Prefix of outdir files saved by program PW.X (prefix):" 
 		-fmt      %S -validate string
 	    }
 

GUI/PWgui/modules/hp/commands.tcl

@@ -0,0 +1,13 @@
+# ------------------------------------------------------------------------
+#
+# ------------------------------------------------------------------------
+proc ::pwscf::hpReadFilter {moduleObj channel} {
+
+    # hp.x formatted input file should have the &INPUTHP namelist
+
+    set status [::pwscf::readFilter::findNamelists $moduleObj $channel INPUTHP errMsg]
+    if { $status == 0 } {	
+	$moduleObj readFileWrongFormat hp.x $errMsg
+    }
+    return [readFilter::default $moduleObj $channel {logical {ntyp {skip_type equiv_type perturb_only_atom}}}]
+}

GUI/PWgui/modules/hp/hp-event.tcl

@@ -0,0 +1,31 @@
+tracevar ntyp w {
+    set ntyp [varvalue ntyp]
+    foreach w {skip_type equiv_type perturb_only_atom} {
+        widgetconfigure $w -end $ntyp
+    }
+}
+
+tracevar only_q w {
+    if { [vartextvalue only_q] == "Yes" } {
+        groupwidget start_last_q enable
+        widget sum_pertq enable
+    } else {
+        groupwidget start_last_q disable
+        widget sum_pertq disable
+    }     
+}
+
+tracevar start_q w {
+    if { [varvalue start_q] != "" } {
+        varset only_q -value .true.
+        groupwidget start_last_q enable
+        widget sum_pertq enable
+    }
+}
+tracevar last_q w {
+    if { [varvalue last_q] != "" } {
+        varset only_q -value .true.
+        groupwidget start_last_q enable
+        widget sum_pertq enable
+    }
+}