Merge branch 'gpu-develop' into gpu-exx

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: svn)</span>
+	      cp.x / CP / Quantum Espresso<span style="font-weight: normal;"> (version: 6.4)</span>
 </h2>
 </th></tr>
 <tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
@@ -586,7 +586,8 @@ See also etot_conv_thr - both criteria must be satisfied.
          </td>
 </tr>
 <tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
-'small': memory-saving tricks are implemented. Currently:
+'small': NO LONGER IMPLEMENTED SINCE v.6.3
+         memory-saving tricks are implemented. Currently:
          - the G-vectors are sorted only locally, not globally
          - they are not collected and written to file
          For large systems, the memory and time gain is sizable
@@ -3938,7 +3939,7 @@ ENDRULES
 </td></tr>
 </table>
 <small>
-	  This file has been created by helpdoc utility on Tue Oct 23 15:42:16 CEST 2018.
+	  This file has been created by helpdoc utility on Fri Mar 01 17:56:47 CET 2019.
 	</small>
 </body>
 </html>

CPV/Doc/INPUT_CP.txt

@@ -3,7 +3,7 @@
 ------------------------------------------------------------------------
 INPUT FILE DESCRIPTION
 
-Program: cp.x / CP / Quantum Espresso (version: svn)
+Program: cp.x / CP / Quantum Espresso (version: 6.4)
 ------------------------------------------------------------------------
 
 
@@ -311,7 +311,8 @@ NAMELIST: &CONTROL
    
    Type:           CHARACTER
    Default:        'default'
-   Description:    'small': memory-saving tricks are implemented. Currently:
+   Description:    'small': NO LONGER IMPLEMENTED SINCE v.6.3
+                            memory-saving tricks are implemented. Currently:
                             - the G-vectors are sorted only locally, not globally
                             - they are not collected and written to file
                             For large systems, the memory and time gain is sizable
@@ -2490,4 +2491,4 @@ CARD: AUTOPILOT
 ===END OF CARD==========================================================
 
 
-This file has been created by helpdoc utility on Tue Oct 23 15:42:16 CEST 2018
+This file has been created by helpdoc utility on Fri Mar 01 17:56:47 CET 2019

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: svn)</span>
+	      cppp.x / CP / Quantum Espresso<span style="font-weight: normal;"> (version: 6.4)</span>
 </h2>
 </th></tr>
 <tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
@@ -406,7 +406,7 @@ to be read and plotted
 </td></tr>
 </table>
 <small>
-	  This file has been created by helpdoc utility on Fri Jun 22 17:11:00 CEST 2018.
+	  This file has been created by helpdoc utility on Fri Mar 01 17:56:48 CET 2019.
 	</small>
 </body>
 </html>

CPV/Doc/INPUT_CPPP.txt

@@ -3,7 +3,7 @@
 ------------------------------------------------------------------------
 INPUT FILE DESCRIPTION
 
-Program: cppp.x / CP / Quantum Espresso (version: svn)
+Program: cppp.x / CP / Quantum Espresso (version: 6.4)
 ------------------------------------------------------------------------
 
 
@@ -225,4 +225,4 @@ NAMELIST: &INPUTPP
 ===END OF NAMELIST======================================================
 
 
-This file has been created by helpdoc utility on Fri Jun 22 17:10:59 CEST 2018
+This file has been created by helpdoc utility on Fri Mar 01 17:56:48 CET 2019

CPV/Doc/Makefile

@@ -1,4 +1,4 @@
-VERSION = svn
+VERSION = git
 HELPDOC = ../../dev-tools/helpdoc -version $(VERSION)
 LATEX   = pdflatex
 LATEX2HTML = latex2html

CPV/Doc/user_guide.tex

@@ -1,5 +1,5 @@
 \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 
+and examples. 
-\texttt{tests/} and can be run via the
+Automated tests for \cpx\ are in directory 
-script \texttt{check\_cp.x.j}
+\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
+files. Input files for tests are contained in
-in \texttt{tests/} subdirectory with file type 
+subdirectories \texttt{test-suite/cp\_*} with file type 
-\texttt{*.in1}, \texttt{*.in2}, ... . Input file for examples
+\texttt{*.in1}, \texttt{*.in2}, ... . Input files for examples
-are produced if you run the examples in the 
+are produced, if you run the examples, in the 
 \texttt{results/} subdirectories, with names ending
 with \texttt{.in}.
 

CPV/src/cp_restart_new.f90

@@ -148,8 +148,7 @@ MODULE cp_restart_new
       CHARACTER(LEN=20)     :: dft_name
       CHARACTER(LEN=256)    :: dirname
       CHARACTER(LEN=320)    :: filename, sourcefile
-      CHARACTER(LEN=4)      :: cspin
+      INTEGER               :: ik_eff
-      INTEGER               :: kunit, ik_eff
       INTEGER               :: k1, k2, k3
       INTEGER               :: nk1, nk2, nk3
       INTEGER               :: j, i, iss, ig, nspin_wfc, iss_wfc
@@ -646,11 +645,8 @@ MODULE cp_restart_new
       COMPLEX(DP),           INTENT(INOUT) :: cm2(:,:)     ! 
       REAL(DP),              INTENT(INOUT) :: wfc(:,:)     ! BS 
       !
-      CHARACTER(LEN=256)   :: dirname, kdirname, filename
+      CHARACTER(LEN=256)   :: dirname, filename
-      CHARACTER(LEN=5)     :: kindex
-      CHARACTER(LEN=4)     :: cspin
       INTEGER              :: strlen
-      INTEGER              :: kunit
       INTEGER              :: k1, k2, k3
       INTEGER              :: nk1, nk2, nk3
       INTEGER              :: i, j, iss, ig, nspin_wfc, ierr, ik

CPV/src/cprstart.f90

@@ -74,6 +74,7 @@ PROGRAM main
   !
   CALL cpr_loop( 1 )
   !
+  CALL unset_mpi_comm_4_solvers ()
   CALL stop_run()
   CALL do_stop( .TRUE. )
   !

CPV/src/make.depend

@@ -702,13 +702,17 @@ makov_payne.o : ../../UtilXlib/mp.o
 makov_payne.o : ../../UtilXlib/parallel_include.o
 makov_payne.o : ions_positions.o
 makov_payne.o : mainvar.o
+manycp.o : ../../LAXlib/mp_diag.o
 manycp.o : ../../Modules/check_stop.o
 manycp.o : ../../Modules/command_line_options.o
 manycp.o : ../../Modules/environment.o
 manycp.o : ../../Modules/input_parameters.o
 manycp.o : ../../Modules/io_global.o
+manycp.o : ../../Modules/mp_bands.o
 manycp.o : ../../Modules/mp_global.o
 manycp.o : ../../Modules/mp_images.o
+manycp.o : ../../Modules/mp_pools.o
+manycp.o : ../../Modules/mp_world.o
 manycp.o : ../../Modules/read_input.o
 manycp.o : input.o
 metaxc.o : ../../Modules/funct.o

CPV/src/manycp.f90

@@ -28,21 +28,29 @@ PROGRAM manycp
   USE environment,       ONLY : environment_start, environment_end
   USE io_global,         ONLY : ionode, ionode_id, stdout
   USE mp_global,         ONLY : mp_startup
-  USE mp_images,         ONLY : my_image_id
+  USE mp_world,          ONLY : world_comm
+  USE mp_images,         ONLY : intra_image_comm, my_image_id
+  USE mp_pools,          ONLY : intra_pool_comm
+  USE mp_bands,          ONLY : intra_bgrp_comm, inter_bgrp_comm
+  USE mp_diag,           ONLY : mp_start_diag
   USE read_input,        ONLY : read_input_file
   USE check_stop,        ONLY : check_stop_init
-  USE command_line_options, ONLY: input_file_
+  USE command_line_options, ONLY: input_file_, ndiag_
   !
   IMPLICIT NONE
   !
   INTEGER :: i
-  LOGICAL :: opnd
+  LOGICAL :: opnd, diag_in_band_group = .true.
   CHARACTER(LEN=256) :: filin, filout
   CHARACTER(LEN=7) :: image_label
   CHARACTER(LEN=6), EXTERNAL :: int_to_char
   !
   !
   CALL mp_startup ( start_images=.true. )
+  CALL mp_start_diag ( ndiag_, world_comm, intra_bgrp_comm, &
+       do_distr_diag_inside_bgrp_ = diag_in_band_group )
+  CALL set_mpi_comm_4_solvers( intra_pool_comm, intra_bgrp_comm, &
+       inter_bgrp_comm )
   CALL environment_start ( 'MANYCP' )
   !
   ! ... Image-specific input files
@@ -100,6 +108,7 @@ PROGRAM manycp
   !
   CALL cpr_loop( 1 )
   !
+  CALL unset_mpi_comm_4_solvers ()
   CALL stop_run(  )
   CALL do_stop( .TRUE. )
   !

CPV/src/stop_run.f90

@@ -28,7 +28,6 @@ SUBROUTINE stop_run()
   !
   CALL plugin_clean()
   !
-  CALL unset_mpi_comm_4_solvers ()
   CALL mp_global_end()
   !
 END SUBROUTINE stop_run

Doc/Makefile

@@ -21,43 +21,51 @@ clean:
 	- rm -f INPUT_*.html INPUT_*.txt INPUT_*.xml qe-input-ref.html
 
 developer_man: developer_man.pdf
-	rm -rf developer_man/
+	- rm -rf developer_man/
-	latex2html \
+	- latex2html \
                 -t "Developer's Manual for Quantum-ESPRESSO" \
                 -html_version 3.2,math \
                 -toc_depth 3 -split 3 -toc_stars -show_section_numbers \
                 -local_icons -image_type png \
                 developer_man.tex
-	cd developer_man; \
+	if test -d developer_man; then \
-        for file in *.html; do \
+		cd developer_man; \
-                cp $$file /tmp/$$file; \
+	        for file in *.html; do \
-                cat /tmp/$$file | sed 's/HREF="http/NAME="http/g' | sed 's/mathend000#//g' - > $$file; \
+	 	        cp $$file /tmp/$$file; \
-                rm -f /tmp/$$file; \
+			cat /tmp/$$file | sed 's/HREF="http/NAME="http/g' | sed 's/mathend000#//g' - > $$file; \
-        done
+			rm -f /tmp/$$file; \
-	@echo ""
+	        done; \
-	@echo "***"
+	fi
-	@echo "*** Developer's Manual created in developers_manual/developers_manual.html"
+	@if test -d developer_man; then \
-	@echo "***"
+		echo ""; \
-	@echo ""
+		echo "***"; \
+		echo "*** Developer's Manual created in developers_manual/developers_manual.html"; \
+		echo "***"; \
+		echo ""; \
+	fi
 
 user_guide: user_guide.pdf
-	 rm -rf user_guide/
+	 - rm -rf user_guide/
-	 latex2html \
+	 - latex2html \
                 -t "User's Guide for Quantum-ESPRESSO" \
                 -html_version 3.2,math \
                 -toc_depth 5 -split 5 -toc_stars -show_section_numbers \
                 -local_icons -image_type png \
                 user_guide.tex
-	cd user_guide; \
+	if test -d user_guide; then \
-        for file in *.html; do \
+		cd user_guide; \
-                cp $$file /tmp/$$file; \
+	        for file in *.html; do \
-                cat /tmp/$$file | sed 's/HREF="http/NAME="http/g' | sed 's/mathend000#//g' - > $$file; \
+	                cp $$file /tmp/$$file; \
-                rm -f /tmp/$$file; \
+	                cat /tmp/$$file | sed 's/HREF="http/NAME="http/g' | sed 's/mathend000#//g' - > $$file; \
-        done
+	                rm -f /tmp/$$file; \
-	@echo ""
+	        done; \
-	@echo "***"
+	fi
-	@echo "*** User's Guide created in user_guide/user_guide.html"
+	@if test -d user_guide; then \
-	@echo "***"
+		echo ""; \
-	@echo ""
+		echo "***"; \
+		echo "*** User's Guide created in user_guide/user_guide.html"; \
+		echo "***"; \
+		echo ""; \
+	fi
 
 brillouin_zones: brillouin_zones.pdf

Doc/brillouin_zones.tex

@@ -50,6 +50,7 @@ calculation to define paths in the BZ. This feature is available with
 the option \texttt{tpiba\_b} or \texttt{crystal\_b} in a \texttt{'bands'} 
 calculation or with the option \texttt{q\_in\_band\_form} in the input of the 
 \texttt{matdyn.x} code.
+BEWARE: you need to explicitly specify \texttt{ibrav} to use this feature.
 Lines in reciprocal space are defined by giving the coordinates of the 
 starting and ending points and the number of points of each line.
 The coordinates of the starting and ending points can be 

Doc/developer_man.tex

@@ -1,5 +1,5 @@
 \documentclass[12pt,a4paper]{article}
-\def\version{6.4}
+\def\version{6.4.1}
 \def\QE{{\sc Quantum ESPRESSO}}
 \def\qe{QE}
 \textwidth = 17cm
@@ -1194,8 +1194,9 @@ may save hours of searching into the code for a piece of missing information.
   complain if the latter \& is missing, others do.
 % Another example: empty strings are nonstandard,
 % use \texttt{empty='~'}, not \texttt{empty=''}.
-\item do not (yet) use F2008 syntax. Stick to F2003 at most (for now).
+\item try to stick to F2003 standard: \qe\ must work even if you do not have 
-  \qe\ must work even if you do not have the latest and the greatest compiler.
+      the latest and the greatest compiler. Use F2008 syntax only if really
+      useful, and after verifying that it doesn't break too many compilers.
 \item use "dp" (defined in module ''kinds'') to define the type of real and
   complex variables
 \item all constants should be defined to be of kind "dp".  Preferred syntax:
@@ -1210,7 +1211,7 @@ double precision complex number).
 \item Do not use automatic arrays (e.g. \texttt{REAL(dp) :: A(N)} with
 \texttt{N} defined at run time) unless you are sure that the array is
 small in all cases: large arrays may easily exceed the stack size,
-or the memory size,
+or the memory size.
 \item Do not use pointers unless you have a good reason to:
 pointers may hinder optimization. Allocatable arrays should be used instead.
 \item If you use pointers, nullify them before performing tests on their
@@ -1224,9 +1225,12 @@ array sections. Passing an array section to a routine may look elegant
 but it may turn out to be inefficient: a copy will be silently done
 if the section is not contiguous in memory (or if the compiler
 decides it is the right thing to do), increasing the memory footprint.
-\item Do not pass unallocated arrays as arguments, even in those cases where
+\item Do not pass unallocated arrays or pointers as non-optional arguments, 
-they are not actually used inside the subroutine: some compilers don't
+even in those cases where they are not actually used inside the subroutine: 
-like it.
+some compilers don't like it. Also note that if passed as optional argument 
+--provided the argument has not the pointer or allocatable attribute-- 
+unallocated arrays or pointers are interpreted as non present (this is a
+F2008 feature, already used since v.6.4).
 \item Do not use any construct that is susceptible to be flagged as
 out-of-bounds error, even if no actual out-of-bound error takes place.
 \item Always use IMPLICIT NONE and declare all local variables.

Doc/release-notes

@@ -1,4 +1,28 @@
-New in development version:
+New in 6.4.1 branch :
+  * A warning is issued if the lattice parameter seems to be a conversion
+    factor instead of a true lattice parameter. Conversion should be achieved
+    with the appropriate options, not with dirty tricks. In the future this
+    will no longer be allowed
+  * A warning is issued if ibrav=0 is used for systems having symmetry. If not
+    properly done this may lead to strange problems with symmetry detection
+    and symmetrization. Lattice information should be used if available.
+
+Problems fixed in 6.4.1 branch :
+  * Two bugs fixed in HP: 1) the code was not working correctly when fractional
+    translations were present, 2) there was a bug in the case when either there
+    is only one k point, or when k pools are used and some of the pools have
+    only one k point.
+  * Restart of ph.x with 2D boundary conditions has been fixed (see gitlab
+    issue #102)
+  * XML file correctly written if tetrahedra are used (see gitlab issue #103)
+
+New in version 6.4:
+  * 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, 
@@ -10,7 +34,9 @@ New in development version:
     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) :
+  + Codes reading scf data recomputed celldm parameters also if ibrav=0
+    This produced confusing output and had the potential to break some codes
   + 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 
@@ -31,7 +57,7 @@ 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
@@ -47,8 +73,10 @@ 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
+  * restart of ph.x when using 2D boundary conditions fails see issue#102 on gitLab 
+  * the band_structure element is printed incompletely if tetrahedra are used for sums in the IBZ, see issue #103.  
 
 New in 6.3 version:
   * New implementation, using  a more robust algorithm for the Wigner-Seitz 

Doc/user_guide.tex

@@ -1,5 +1,5 @@
 \documentclass[12pt,a4paper]{article}
-\def\version{6.4}
+\def\version{6.4.1}
 \def\qe{{\sc Quantum ESPRESSO}}
 
 \usepackage{html}
@@ -407,7 +407,9 @@ may break them. Use \texttt{export LC\_ALL=C} (sh/bash) or
 when running scripts (including installation scripts).
 
 Second, you need C and Fortran compilers, compliant with C89 and
-F2003 standards. For parallel
+F2003 standards\footnote{since v.6.4 a standard 2008 feature is
+used: if unallocated pointers are passed as optional arguments,
+they are interpreted as not present}. For parallel
 execution, you will also need MPI libraries and a parallel
 (i.e. MPI-aware) compiler. For massively parallel machines, or
 for simple multicore parallelization, an OpenMP-aware compiler
@@ -945,6 +947,7 @@ the last written output file to understand why.
 \begin{itemize}
 \item
 Working Fortran and C compilers, compliant with F2003 and C89 standards
+(see Sec.\ref{Sec:Installation})
 respectively, are needed in order to compile \qe. Most recent Fortran
 compilers will do the job.
 
@@ -1109,6 +1112,10 @@ add preprocessing option \texttt{-Dzdotc=zdotc\_wrapper} to \texttt{DFLAGS}.
 
 \paragraph{Linux PCs with Intel compiler (ifort)}
 
+IMPORTANT NOTE: ifort versions earlier than v.15 miscompile the new
+XML code in QE v.6.4 and later. Please install this patch:\\
+\texttt{https://gitlab.com/QEF/q-e/wikis/Support/Patch-for-old-Intel-compilers}.
+
 The Intel compiler ifort \texttt{http://software.intel.com/}
 produces fast executables, at least on Intel CPUs, but not all versions
 work as expected. In case of trouble, update your version
@@ -1132,8 +1139,6 @@ The warning: {\em feupdateenv is not implemented and will always fail},
 can be safely ignored. Warnings on ``bad preprocessing option'' when compiling
 iotk and complains about ``recommended formats'' may also be ignored.
 
-Versions v.12 and earlier of ifort are no longer supported by QE v.\version.
-
 \paragraph{Linux PCs with MKL libraries}
 On Intel CPUs it is very convenient to use Intel MKL libraries
 (freely available at

EPW/Makefile

@@ -21,7 +21,6 @@ release:
 	rm -rf examples/*/epw/out/* examples/*/epw/tmp/* \
 	 examples/*/phonons/out/* examples/*/phonons/tmp/* \
 	 examples/*/phonons/save/* ; \
-	rm -rf .svn */.svn */*/*.svn */*/*/*.svn */*/*/*/*.svn 
 	cd .. ; tar cfz EPW/EPW-release.tgz EPW-release ; \
 	rm -rf EPW-release ; cd EPW
 	

EPW/bin/pp-xml.py

@@ -0,0 +1,317 @@
+#!/usr/bin/python
+#
+# Post-processing script from of PH data in format used by EPW
+# 14/07/2015 - Creation of the script - Samuel Ponce
+# 14/03/2018 - Automatically reads the number of q-points - Michael Waters
+# 14/03/2018 - Detect if SOC is included in the calculation - Samuel Ponce 
+# 13/11/2018 - Write dyn files in xml format for SOC case - Shunhong Zhang (USTC)
+# 
+import numpy as np
+import os
+from xml.dom import minidom
+
+# Convert the dyn files to the xml form, for SOC case - Shunhong Zhang (USTC)
+def dyn2xml(prefix):
+    ndyn=int(os.popen('head -2 {0}.dyn0|tail -1'.format(prefix)).read())
+    for idyn in range(1,ndyn+1):
+        print '{0}.dyn{1} to {0}.dyn_q{1}.xml'.format(prefix,idyn)
+        dynmat=dyn(prefix,idyn)
+        dynmat._write_xml()
+def get_geom_info():
+    if os.path.isfile('ph.out')==False:
+       print 'cannot extract geometry info from ph.out'
+       return 1
+    else:
+       volm=float(os.popen('grep -a volume ph.out 2>/dev/null|tail -1').readline().split()[-2])
+       get_at=os.popen('grep -a -A 3 "crystal axes" ph.out 2>/dev/null|tail -3').readlines()
+       at=np.array([[float(item) for item in line.split()[3:6]] for line in get_at])
+       get_bg=os.popen('grep -a -A 3 "reciprocal axes" ph.out 2>/dev/null|tail -3').readlines()
+       bg=np.array([[float(item) for item in line.split()[3:6]] for line in get_bg])
+       return volm,at,bg
+
+class dyn(object):
+    def __init__(self,prefix,idyn):
+        self._prefix=prefix
+        self._idyn=idyn
+        fil='{0}.dyn{1}'.format(prefix,idyn)
+        f=open(fil)
+        self._comment=f.readline()
+        f.readline()
+        line=f.readline().split()
+        self._ntype=int(line[0])
+        self._natom=int(line[1])
+        self._ibrav=int(line[2])
+        self._nspin=1
+        self._cell_dim=np.array([float(ii) for ii in line[3:]])
+        self._volm=0
+        self._at=np.zeros((3,3),float)
+        self._bg=np.zeros((3,3),float)
+        try: self._volm,self._at,self._bg = get_geom_info()
+        except: print 'warning: lattice info not found'
+        self._species=[];
+        self._mass=[]
+        for i in range(self._ntype):
+            line=f.readline().split()
+            self._species.append(line[1].strip("'"))
+            self._mass.append(float(line[-1])/911.4442)  # normalize to atomic mass
+        self._atom_type=np.zeros(self._natom,int)
+        self._pos=np.zeros((self._natom,3),float)
+        for i in range(self._natom):
+            line=f.readline().split()
+            self._atom_type[i]=int(line[1])
+            for j in range(3): self._pos[i,j]=float(line[j+2])
+        self._nqpt=int(os.popen('grep -c "Dynamical  Matrix" {0}'.format(fil)).read().split()[0])
+        self._qpt=[]
+        self._dynmat=np.zeros((self._nqpt,self._natom,self._natom,3,3,2),float)
+        f.readline()
+        for iqpt in range(self._nqpt):
+            f.readline();
+            f.readline()
+            line=f.readline().split()
+            self._qpt.append(np.array([float(item) for item in line[3:6]]))
+            f.readline()
+            for i in range(self._natom):
+                for j in range(self._natom):
+                    f.readline()
+                    data=np.fromfile(f,sep=' ',count=18,dtype=float).reshape(3,3,2)
+                    self._dynmat[iqpt,i,j]=data
+        self._qpt=np.array(self._qpt)
+        for i in range(5): f.readline()
+        self._freq=np.zeros((self._natom*3,2),float)
+        self._disp=np.zeros((self._natom*3,self._natom,3,2),float)
+        for i in range(self._natom*3):
+            line=f.readline().split()
+            self._freq[i,0]=float(line[4])
+            self._freq[i,1]=float(line[7])
+            for j in range(self._natom):
+                line=f.readline().split()[1:-1]
+                data=np.array([float(item) for item in line]).reshape(3,2)
+                self._disp[i,j]=data
+
+    def _write_xml(self):
+        doc=minidom.Document()
+        root = doc.createElement('Root')
+        doc.appendChild(root)
+        geom_info=doc.createElement('GEOMETRY_INFO')
+        tags=('NUMBER_OF_TYPES','NUMBER_OF_ATOMS','BRAVAIS_LATTICE_INDEX','SPIN_COMPONENTS')
+        numbers=(self._ntype,self._natom,self._ibrav,self._nspin)
+        for i,(tag,num) in enumerate(zip(tags,numbers)):
+            inode=doc.createElement(tag)
+            inode.setAttribute('type','integer')
+            inode.setAttribute('size','1')
+            inode.text=num
+            inode.appendChild(doc.createTextNode(str(num)))
+            geom_info.appendChild(inode)
+        cell_dim=doc.createElement('CELL_DIMENSIONS')
+        cell_dim.setAttribute('type','real')
+        cell_dim.setAttribute('size','6')
+        for i in range(6):
+            cell_dim.appendChild(doc.createTextNode('{0:16.10f}'.format(self._cell_dim[i])))
+        geom_info.appendChild(cell_dim)
+        tags=['AT','BG']
+        for tag,lat in zip(tags,(self._at,self._bg)):
+            inode=doc.createElement(tag)
+            inode.setAttribute('type','real')
+            inode.setAttribute('size','9')
+            inode.setAttribute('columns','3')
+            for i in range(3):
+                text=' '.join(['{0:16.10f}'.format(item) for item in lat[i]])
+                inode.appendChild(doc.createTextNode(text))
+            geom_info.appendChild(inode)
+        volm=doc.createElement('UNIT_CELL_VOLUME_AU')
+        volm.setAttribute('type','real')
+        volm.setAttribute('size','1')
+        volm.appendChild(doc.createTextNode('{0:16.10f}'.format(self._volm)))
+        geom_info.appendChild(volm)
+        for itype in range(self._ntype):
+            nt=doc.createElement('TYPE_NAME.{0}'.format(itype+1))
+            nt.setAttribute('type','character')
+            nt.setAttribute('size','1')
+            nt.setAttribute('len','3')
+            nt.appendChild(doc.createTextNode('{0}'.format(self._species[itype])))
+            na=doc.createElement('MASS.{0}'.format(itype+1))
+            na.setAttribute('type','real')
+            na.setAttribute('size','1')
+            na.appendChild(doc.createTextNode('{0:16.10f}'.format(self._mass[itype])))
+            geom_info.appendChild(nt)
+            geom_info.appendChild(na)
+        for iat in range(self._natom):
+            at=doc.createElement('ATOM.{0}'.format(iat+1))
+            at.setAttribute('SPECIES','{0}'.format(self._species[self._atom_type[iat]-1]))
+            at.setAttribute('INDEX',str(iat+1))
+            pos=' '.join(['{0:16.10f}'.format(item) for item in self._pos[iat]])
+            at.setAttribute('TAU',pos)
+            geom_info.appendChild(at)
+        nqpt=doc.createElement('NUMBER_OF_Q')
+        nqpt.setAttribute('type','integer')
+        nqpt.setAttribute('size','1')
+        nqpt.appendChild(doc.createTextNode(str(self._nqpt)))
+        geom_info.appendChild(nqpt)
+        root.appendChild(geom_info)
+        for iqpt in range(self._nqpt):
+            dynmat=doc.createElement('DYNAMICAL_MAT_.{0}'.format(iqpt+1))
+            qpt=doc.createElement('Q_POINT')
+            qpt.setAttribute('type','real')
+            qpt.setAttribute('size','3')
+            qpt.setAttribute('columns','3')
+            tnode=doc.createTextNode(' '.join(['{0:16.10f}'.format(item) for item in self._qpt[iqpt]]))
+            qpt.appendChild(tnode)
+            dynmat.appendChild(qpt)
+            for iat in range(self._natom):
+                for jat in range(self._natom):
+                    ph=doc.createElement('PHI.{0}.{1}'.format(iat+1,jat+1))
+                    ph.setAttribute('type','complex')
+                    ph.setAttribute('size','9')
+                    ph.setAttribute('columns','3')
+                    for i in range(3):
+                        for j in range(3):
+                            text='{0:16.10f} {1:16.10f}'.format(self._dynmat[iqpt,iat,jat,i,j,0],self._dynmat[iqpt,iat,jat,i,j,1])
+                            ph.appendChild(doc.createTextNode(text))
+                    dynmat.appendChild(ph)
+            root.appendChild(dynmat)
+        mode=doc.createElement('FREQUENCIES_THZ_CMM1')
+        for iomega in range(self._natom*3):
+            inode=doc.createElement('OMEGA.{0}'.format(iomega+1))
+            inode.setAttribute('type','real')
+            inode.setAttribute('size','2')
+            inode.setAttribute('columns','2')
+            inode.appendChild(doc.createTextNode('{0:16.10f} {1:16.10f}'.format(self._freq[iomega,0],self._freq[iomega,1])))
+            idisp=doc.createElement('DISPLACEMENT.{0}'.format(iomega+1))
+            idisp.setAttribute('tpye','complex')
+            idisp.setAttribute('size','3')
+            for iat in range(self._natom):
+                for j in range(3):
+                    tnode=doc.createTextNode('{0:16.10f} {1:16.10f}'.format(self._disp[iomega,iat,j,0],self._disp[iomega,iat,j,1]))
+                    idisp.appendChild(tnode)
+            mode.appendChild(inode)
+            mode.appendChild(idisp)
+        root.appendChild(mode)
+        fp = open('{0}.dyn_q{1}.xml'.format(self._prefix,self._idyn), 'w')
+        doc.writexml(fp, addindent='  ', newl='\n')
+
+# Return the number of q-points in the IBZ
+def get_nqpt(prefix):
+  fname = '_ph0/' +prefix+'.phsave/control_ph.xml'
+
+  fid = open(fname,'r')
+  lines = fid.readlines() # these files are relatively small so reading the whole thing shouldn't be an issue
+  fid.close()
+
+  line_number_of_nqpt = 0
+  while 'NUMBER_OF_Q_POINTS' not in lines[line_number_of_nqpt]: # increment to line of interest
+    line_number_of_nqpt +=1
+  line_number_of_nqpt +=1 # its on the next line after that text
+
+  nqpt = int(lines[line_number_of_nqpt])
+
+  return nqpt
+
+# Check if the calculation include SOC
+def hasSOC(prefix):
+  fname = prefix+'.save/data-file-schema.xml'
+
+  xmldoc = minidom.parse(fname)
+  item = xmldoc.getElementsByTagName('spinorbit')[0]
+  lSOC = item.childNodes[0].data
+  
+  return lSOC
+
+# Check if the calculation was done in sequential
+def isSEQ(prefix):
+  fname = '_ph0/'+str(prefix)+'.dvscf'
+  if (os.path.isfile(fname)):
+    lseq = True
+  else:
+    lseq = False
+ 
+  return lseq
+    
+# Enter the number of irr. q-points
+user_input = raw_input('Enter the prefix used for PH calculations (e.g. diam)\n')
+prefix = str(user_input)
+
+# Test if SOC
+SOC = hasSOC(prefix)
+
+# If SOC detected, but dyn is not in XML and we want to convert it
+if SOC=='true':
+  user_input = raw_input('Calculation with SOC detected. Do you want to convert dyn in XML format [y/n]?\n')
+  if str(user_input) == 'y':
+    dyn2xml(prefix)
+    os.system('mv {0}.dyn*.xml save'.format(prefix))
+
+# If no SOC detected, do you want to convert into XML format 
+if SOC=='false':
+  user_input = raw_input('Calculation without SOC detected. Do you want to convert to xml anyway [y/n]?\n')
+  if str(user_input) == 'y':
+    SOC = 'true'
+    dyn2xml(prefix)
+    os.system('mv {0}.dyn*.xml save'.format(prefix))
+
+# Test if seq. or parallel run
+SEQ = isSEQ(prefix)
+
+if True: # this gets the nqpt from the outputfiles
+  nqpt =  get_nqpt(prefix)
+
+else:
+  # Enter the number of irr. q-points
+  user_input = raw_input('Enter the number of irreducible q-points\n')
+  nqpt = user_input
+  try:
+    nqpt = int(user_input)
+  except ValueError:
+    raise Exception('The value you enter is not an integer!')
+
+os.system('mkdir save 2>/dev/null')
+
+for iqpt in np.arange(1,nqpt+1):
+  label = str(iqpt)
+
+  # Case calculation in seq.
+  if SEQ:
+    # Case with SOC
+    if SOC == 'true':
+      os.system('cp '+prefix+'.dyn0 '+prefix+'.dyn0.xml')
+      os.system('cp '+prefix+'.dyn'+str(iqpt)+'.xml save/'+prefix+'.dyn_q'+label+'.xml')
+      if (iqpt == 1):
+        os.system('cp _ph0/'+prefix+'.dvscf* save/'+prefix+'.dvscf_q'+label)
+        os.system('cp -r _ph0/'+prefix+'.phsave save/')
+        os.system('cp '+prefix+'.fc.xml save/ifc.q2r.xml')
+      else:
+        os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix+'.dvscf* save/'+prefix+'.dvscf_q'+label)
+        os.system('rm _ph0/'+prefix+'.q_'+str(iqpt)+'/*wfc*' )
+    # Case without SOC
+    if SOC == 'false':
+      os.system('cp '+prefix+'.dyn'+str(iqpt)+' save/'+prefix+'.dyn_q'+label)
+      if (iqpt == 1):
+        os.system('cp _ph0/'+prefix+'.dvscf save/'+prefix+'.dvscf_q'+label)
+        os.system('cp -r _ph0/'+prefix+'.phsave save/')
+        os.system('cp '+prefix+'.fc save/ifc.q2r')
+      else:
+        os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix+'.dvscf save/'+prefix+'.dvscf_q'+label)
+        os.system('rm _ph0/'+prefix+'.q_'+str(iqpt)+'/*wfc*' )
+ 
+  else:
+    # Case with SOC
+    if SOC == 'true':
+      os.system('cp '+prefix+'.dyn0 '+prefix+'.dyn0.xml')
+      os.system('cp '+prefix+'.dyn'+str(iqpt)+'.xml save/'+prefix+'.dyn_q'+label+'.xml')
+      if (iqpt == 1):
+        os.system('cp _ph0/'+prefix+'.dvscf1 save/'+prefix+'.dvscf_q'+label)
+        os.system('cp -r _ph0/'+prefix+'.phsave save/')
+        os.system('cp '+prefix+'.fc.xml save/ifc.q2r.xml')
+      else:
+        os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix+'.dvscf1 save/'+prefix+'.dvscf_q'+label)
+        os.system('rm _ph0/'+prefix+'.q_'+str(iqpt)+'/*wfc*' )
+    # Case without SOC
+    if SOC == 'false':
+      os.system('cp '+prefix+'.dyn'+str(iqpt)+' save/'+prefix+'.dyn_q'+label)
+      if (iqpt == 1):
+        os.system('cp _ph0/'+prefix+'.dvscf1 save/'+prefix+'.dvscf_q'+label)
+        os.system('cp -r _ph0/'+prefix+'.phsave save/')
+        os.system('cp '+prefix+'.fc save/ifc.q2r')
+      else:
+        os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix+'.dvscf1 save/'+prefix+'.dvscf_q'+label)
+        os.system('rm _ph0/'+prefix+'.q_'+str(iqpt)+'/*wfc*' )
+

EPW/bin/pp.py

@@ -4,191 +4,11 @@
 # 14/07/2015 - Creation of the script - Samuel Ponce
 # 14/03/2018 - Automatically reads the number of q-points - Michael Waters
 # 14/03/2018 - Detect if SOC is included in the calculation - Samuel Ponce 
-# 13/11/2018 - Write dyn files in xml format for SOC case - Shunhong Zhang (USTC)
 # 
 import numpy as np
 import os
 from xml.dom import minidom
 
-# Convert the dyn files to the xml form, for SOC case - Shunhong Zhang (USTC)
-def dyn2xml(prefix):
-    ndyn=int(os.popen('head -2 {0}.dyn0|tail -1'.format(prefix)).read())
-    for idyn in range(1,ndyn+1):
-        print '{0}.dyn{1} to {0}.dyn_q{1}.xml'.format(prefix,idyn)
-        dynmat=dyn(prefix,idyn)
-        dynmat._write_xml()
-def get_geom_info():
-    if os.path.isfile('ph.out')==False:
-       print 'cannot extract geometry info from ph.out'
-       return 1
-    else:
-       volm=float(os.popen('grep -a volume ph.out 2>/dev/null|tail -1').readline().split()[-2])
-       get_at=os.popen('grep -a -A 3 "crystal axes" ph.out 2>/dev/null|tail -3').readlines()
-       at=np.array([[float(item) for item in line.split()[3:6]] for line in get_at])
-       get_bg=os.popen('grep -a -A 3 "reciprocal axes" ph.out 2>/dev/null|tail -3').readlines()
-       bg=np.array([[float(item) for item in line.split()[3:6]] for line in get_bg])
-       return volm,at,bg
-
-class dyn(object):
-    def __init__(self,prefix,idyn):
-        self._prefix=prefix
-        self._idyn=idyn
-        fil='{0}.dyn{1}'.format(prefix,idyn)
-        f=open(fil)
-        self._comment=f.readline()
-        f.readline()
-        line=f.readline().split()
-        self._ntype=int(line[0])
-        self._natom=int(line[1])
-        self._ibrav=int(line[2])
-        self._nspin=1
-        self._cell_dim=np.array([float(ii) for ii in line[3:]])
-        self._volm=0
-        self._at=np.zeros((3,3),float)
-        self._bg=np.zeros((3,3),float)
-        try: self._volm,self._at,self._bg = get_geom_info()
-        except: print 'warning: lattice info not found'
-        self._species=[];
-        self._mass=[]
-        for i in range(self._ntype):
-            line=f.readline().split()
-            self._species.append(line[1].strip("'"))
-            self._mass.append(float(line[-1])/911.4442)  # normalize to atomic mass
-        self._atom_type=np.zeros(self._natom,int)
-        self._pos=np.zeros((self._natom,3),float)
-        for i in range(self._natom):
-            line=f.readline().split()
-            self._atom_type[i]=int(line[1])
-            for j in range(3): self._pos[i,j]=float(line[j+2])
-        self._nqpt=int(os.popen('grep -c "Dynamical  Matrix" {0}'.format(fil)).read().split()[0])
-        self._qpt=[]
-        self._dynmat=np.zeros((self._nqpt,self._natom,self._natom,3,3,2),float)
-        f.readline()
-        for iqpt in range(self._nqpt):
-            f.readline();
-            f.readline()
-            line=f.readline().split()
-            self._qpt.append(np.array([float(item) for item in line[3:6]]))
-            f.readline()
-            for i in range(self._natom):
-                for j in range(self._natom):
-                    f.readline()
-                    data=np.fromfile(f,sep=' ',count=18,dtype=float).reshape(3,3,2)
-                    self._dynmat[iqpt,i,j]=data
-        self._qpt=np.array(self._qpt)
-        for i in range(5): f.readline()
-        self._freq=np.zeros((self._natom*3,2),float)
-        self._disp=np.zeros((self._natom*3,self._natom,3,2),float)
-        for i in range(self._natom*3):
-            line=f.readline().split()
-            self._freq[i,0]=float(line[4])
-            self._freq[i,1]=float(line[7])
-            for j in range(self._natom):
-                line=f.readline().split()[1:-1]
-                data=np.array([float(item) for item in line]).reshape(3,2)
-                self._disp[i,j]=data
-
-    def _write_xml(self):
-        doc=minidom.Document()
-        root = doc.createElement('Root')
-        doc.appendChild(root)
-        geom_info=doc.createElement('GEOMETRY_INFO')
-        tags=('NUMBER_OF_TYPES','NUMBER_OF_ATOMS','BRAVAIS_LATTICE_INDEX','SPIN_COMPONENTS')
-        numbers=(self._ntype,self._natom,self._ibrav,self._nspin)
-        for i,(tag,num) in enumerate(zip(tags,numbers)):
-            inode=doc.createElement(tag)
-            inode.setAttribute('type','integer')
-            inode.setAttribute('size','1')
-            inode.text=num
-            inode.appendChild(doc.createTextNode(str(num)))
-            geom_info.appendChild(inode)
-        cell_dim=doc.createElement('CELL_DIMENSIONS')
-        cell_dim.setAttribute('type','real')
-        cell_dim.setAttribute('size','6')
-        for i in range(6):
-            cell_dim.appendChild(doc.createTextNode('{0:16.10f}'.format(self._cell_dim[i])))
-        geom_info.appendChild(cell_dim)
-        tags=['AT','BG']
-        for tag,lat in zip(tags,(self._at,self._bg)):
-            inode=doc.createElement(tag)
-            inode.setAttribute('type','real')
-            inode.setAttribute('size','9')
-            inode.setAttribute('columns','3')
-            for i in range(3):
-                text=' '.join(['{0:16.10f}'.format(item) for item in lat[i]])
-                inode.appendChild(doc.createTextNode(text))
-            geom_info.appendChild(inode)
-        volm=doc.createElement('UNIT_CELL_VOLUME_AU')
-        volm.setAttribute('type','real')
-        volm.setAttribute('size','1')
-        volm.appendChild(doc.createTextNode('{0:16.10f}'.format(self._volm)))
-        geom_info.appendChild(volm)
-        for itype in range(self._ntype):
-            nt=doc.createElement('TYPE_NAME.{0}'.format(itype+1))
-            nt.setAttribute('type','character')
-            nt.setAttribute('size','1')
-            nt.setAttribute('len','3')
-            nt.appendChild(doc.createTextNode('{0}'.format(self._species[itype])))
-            na=doc.createElement('MASS.{0}'.format(itype+1))
-            na.setAttribute('type','real')
-            na.setAttribute('size','1')
-            na.appendChild(doc.createTextNode('{0:16.10f}'.format(self._mass[itype])))
-            geom_info.appendChild(nt)
-            geom_info.appendChild(na)
-        for iat in range(self._natom):
-            at=doc.createElement('ATOM.{0}'.format(iat+1))
-            at.setAttribute('SPECIES','{0}'.format(self._species[self._atom_type[iat]-1]))
-            at.setAttribute('INDEX',str(iat+1))
-            pos=' '.join(['{0:16.10f}'.format(item) for item in self._pos[iat]])
-            at.setAttribute('TAU',pos)
-            geom_info.appendChild(at)
-        nqpt=doc.createElement('NUMBER_OF_Q')
-        nqpt.setAttribute('type','integer')
-        nqpt.setAttribute('size','1')
-        nqpt.appendChild(doc.createTextNode(str(self._nqpt)))
-        geom_info.appendChild(nqpt)
-        root.appendChild(geom_info)
-        for iqpt in range(self._nqpt):
-            dynmat=doc.createElement('DYNAMICAL_MAT_.{0}'.format(iqpt+1))
-            qpt=doc.createElement('Q_POINT')
-            qpt.setAttribute('type','real')
-            qpt.setAttribute('size','3')
-            qpt.setAttribute('columns','3')
-            tnode=doc.createTextNode(' '.join(['{0:16.10f}'.format(item) for item in self._qpt[iqpt]]))
-            qpt.appendChild(tnode)
-            dynmat.appendChild(qpt)
-            for iat in range(self._natom):
-                for jat in range(self._natom):
-                    ph=doc.createElement('PHI.{0}.{1}'.format(iat+1,jat+1))
-                    ph.setAttribute('type','complex')
-                    ph.setAttribute('size','9')
-                    ph.setAttribute('columns','3')
-                    for i in range(3):
-                        for j in range(3):
-                            text='{0:16.10f} {1:16.10f}'.format(self._dynmat[iqpt,iat,jat,i,j,0],self._dynmat[iqpt,iat,jat,i,j,1])
-                            ph.appendChild(doc.createTextNode(text))
-                    dynmat.appendChild(ph)
-            root.appendChild(dynmat)
-        mode=doc.createElement('FREQUENCIES_THZ_CMM1')
-        for iomega in range(self._natom*3):
-            inode=doc.createElement('OMEGA.{0}'.format(iomega+1))
-            inode.setAttribute('type','real')
-            inode.setAttribute('size','2')
-            inode.setAttribute('columns','2')
-            inode.appendChild(doc.createTextNode('{0:16.10f} {1:16.10f}'.format(self._freq[iomega,0],self._freq[iomega,1])))
-            idisp=doc.createElement('DISPLACEMENT.{0}'.format(iomega+1))
-            idisp.setAttribute('tpye','complex')
-            idisp.setAttribute('size','3')
-            for iat in range(self._natom):
-                for j in range(3):
-                    tnode=doc.createTextNode('{0:16.10f} {1:16.10f}'.format(self._disp[iomega,iat,j,0],self._disp[iomega,iat,j,1]))
-                    idisp.appendChild(tnode)
-            mode.appendChild(inode)
-            mode.appendChild(idisp)
-        root.appendChild(mode)
-        fp = open('{0}.dyn_q{1}.xml'.format(self._prefix,self._idyn), 'w')
-        doc.writexml(fp, addindent='  ', newl='\n')
-
 # Return the number of q-points in the IBZ
 def get_nqpt(prefix):
   fname = '_ph0/' +prefix+'.phsave/control_ph.xml'
@@ -233,21 +53,6 @@ prefix = str(user_input)
 # Test if SOC
 SOC = hasSOC(prefix)
 
-# If SOC detected, but dyn is not in XML and we want to convert it
-if SOC=='true':
-  user_input = raw_input('Calculation with SOC detected. Do you want to convert dyn in XML format [y/n]?\n')
-  if str(user_input) == 'y':
-    dyn2xml(prefix)
-    os.system('mv {0}.dyn*.xml save'.format(prefix))
-
-# If no SOC detected, do you want to convert into XML format 
-if SOC=='false':
-  user_input = raw_input('Calculation without SOC detected. Do you want to convert to xml anyway [y/n]?\n')
-  if str(user_input) == 'y':
-    SOC = 'true'
-    dyn2xml(prefix)
-    os.system('mv {0}.dyn*.xml save'.format(prefix))
-
 # Test if seq. or parallel run
 SEQ = isSEQ(prefix)
 

EPW/epw.md

@@ -10,7 +10,6 @@ authors: Samuel Poncé
 author_description: The EPW project is mainly developed at the university of Oxford.
 github: https://github.com/sponce24
 email: samuel.pon@gmail.com
-project_sourceforge: http://qeforge.qe-forge.org/gf/project/q-e/
 predocmark: >
 media_dir: ./media
 page_dir: ./Ford

EPW/src/Makefile

@@ -11,7 +11,7 @@ MODFLAGS= $(BASEMOD_FLAGS) \
           $(MOD_FLAG)../../PW/src \
           $(MOD_FLAG)../../PHonon/PH \
           $(MOD_FLAG)../../LR_Modules \
-          $(MOD_FLAG)../../wannier90-2.1.0/src/obj \
+          $(MOD_FLAG)../../wannier90-3.0.0/src/obj \
           $(MOD_FLAG)../../dft-d3
 
 #
@@ -106,7 +106,7 @@ system_mem_usage.o
 
 PHOBJS = ../../PHonon/PH/libph.a
 PWOBJS = ../../PW/src/libpw.a
-W90LIB = ../../wannier90-2.1.0/libwannier.a 
+W90LIB = ../../wannier90-3.0.0/libwannier.a 
 LRMODS = ../../LR_Modules/liblrmod.a
 PWOBJS = ../../PW/src/libpw.a 
 QEMODS = ../../Modules/libqemod.a ../../KS_Solvers/libks_solvers.a \
@@ -115,8 +115,6 @@ LIBOBJS =../../LAXlib/libqela.a ../../UtilXlib/libutil.a ../../clib/clib.a ../..
 
 TLDEPS= pw ph
 
-#all :   pw ph wannier wcorr pp ld1 upf libepw.a epw.x 
-#all :   pw ph wannier pp ld1 upf libepw.a epw.x 
 all :   pw ph wannier pp upf libepw.a epw.x 
 
 libepw.a : $(EPWOBJS)
@@ -128,11 +126,6 @@ epw.x : epw.o libepw.a $(PHOBJS) $(LRMODS) $(PWOBJS) $(W90LIB) $(QEMODS) $(LIBOB
 	epw.o  libepw.a	$(PHOBJS) $(LRMODS) $(W90LIB) $(PWOBJS) $(QEMODS) $(LIBOBJS) $(QELIBS) 
 	- ( cd ../bin ; ln -fs ../src/epw.x . )
 
-# SP: Here to correct bugs in wannier 2.0.1
-
-wcorr : 
-	sed -i "s/allocate(fermi_energy_list(nfermi),stat=ierr)/if (.not. allocated(fermi_energy_list) ) allocate(fermi_energy_list(nfermi))/g" ../../wannier90-2.0.1/src/parameters.F90 ; sed -i "s/allocate(kubo_freq_list(kubo_nfreq),stat=ierr)/if (.not. allocated(kubo_freq_list) ) allocate(kubo_freq_list(kubo_nfreq)) /g" ../../wannier90-2.0.1/src/parameters.F90 ; cp wannier_lib.f90 wannier_lib.F90 ; cp wannier_lib.F90 ../../wannier90-2.0.1/src/ 
-
 pw : 
 	cd ../../ ; make pw
 
@@ -140,7 +133,7 @@ ph :
 	cd ../../ ; make ph
 
 wannier :
-	cd ../../ ; make w90 ; cd wannier90-2.1.0/ ; make lib
+	cd ../../ ; make w90 ; cd wannier90-3.0.0/ ; make lib
 
 pp : 
 	cd ../../ ; make pp

EPW/src/createkmap.f90

@@ -645,8 +645,6 @@
   !   every processor has just a chunk of the array, I may need some
   !   communication)
   !
-  !   No ultrasoft now
-  !
   !   I use the rule : if not found then gmap = 0 
   !   Note that the map will be used only up to npwx (small sphere), 
   !   while the G-vectors lost in the process are on the surface of 

EPW/src/elph2.f90

@@ -65,8 +65,6 @@
     zi_all(:,:),            &!
     esigmar_all(:,:,:),     &!
     esigmai_all(:,:,:),     &!   
-    gammar_all(:,:,:),      &!  Real part of the Phonon self-energy (freq. dependent for spectral function) 
-    gammai_all(:,:,:),      &!  Imaginary part of the Phonon self-energy (freq. dependent for spectral function)
     jdos(:),                &!
     spectra(:,:,:,:,:,:),   &!  dipole absorption spectra, polarizations, nomega, nsmear, dme/vme, absorption/emission
     sumr(:,:,:,:),          &!  to apply the ASR correction to every xq

EPW/src/elphon_shuffle_wrap.f90

@@ -37,7 +37,7 @@
   USE io_epw,        ONLY : iuepb, iuqpeig
   USE pwcom,         ONLY : et, xk, nks, nbnd, nkstot
   USE cell_base,     ONLY : at, bg
-  USE symm_base,     ONLY : irt, s, nsym, ftau, sname, invs, s_axis_to_cart, &
+  USE symm_base,     ONLY : irt, s, nsym, ft, sname, invs, s_axis_to_cart, &
                             sr, nrot, copy_sym, set_sym_bl, find_sym, & 
                             inverse_s, remove_sym, allfrac
   USE start_k,       ONLY : nk1, nk2, nk3
@@ -398,7 +398,7 @@
       minus_q = .true.
       sym = .false.
       sym(1:nsym) = .true.
-      CALL smallg_q(xq, 0, at, bg, nsym, s, ftau, sym, minus_q) ! s is intent(in)
+      CALL smallg_q(xq, 0, at, bg, nsym, s, sym, minus_q) ! s is intent(in)
       !
       ! SP: Notice that the function copy_sym reshuffles the s matrix for each irr_q.  
       !     This is why we then need to call gmap_sym for each irr_q [see below]. 
@@ -429,7 +429,7 @@
       !      reshuffles the s matrix for each irr_q [putting the sym of the small group of q first].
       !
       !  [I checked that gmapsym(gmapsym(ig,isym),invs(isym)) = ig]
-      CALL gmap_sym(nsym, s, ftau, gmapsym, eigv, invs)
+      CALL gmap_sym(nsym, s, ft, gmapsym, eigv, invs)
       !
       !  Re-set the variables needed for the pattern representation
       !  and the symmetries of the small group of irr-q
@@ -485,20 +485,17 @@
           CALL s_axis_to_cart() ! give sr(:,:, isym)
           DO isym = 1, nsym
             WRITE( stdout, '(/6x,"isym = ",i2,5x,a45/)') isym, sname(isym)
-            IF (ftau(1,isym).ne.0 .OR. ftau(2,isym).ne.0 .OR. ftau(3,isym).ne.0) THEN
+            IF ( ft(1,isym)**2 + ft(2,isym)**2 + ft(3,isym)**2 > 1.0d-8 ) THEN
-                ft1 = at(1,1)*ftau(1,isym)/dfftp%nr1 + at(1,2)*ftau(2,isym)/dfftp%nr2 + &
+                ft1 = at(1,1)*ft(1,isym) + at(1,2)*ft(2,isym) + at(1,3)*ft(3,isym)
-                      at(1,3)*ftau(3,isym)/dfftp%nr3
+                ft2 = at(2,1)*ft(1,isym) + at(2,2)*ft(2,isym) + at(2,3)*ft(3,isym)
-                ft2 = at(2,1)*ftau(1,isym)/dfftp%nr1 + at(2,2)*ftau(2,isym)/dfftp%nr2 + &
+                ft3 = at(3,1)*ft(1,isym) + at(3,2)*ft(2,isym) + at(3,3)*ft(3,isym)
-                      at(2,3)*ftau(3,isym)/dfftp%nr3
-                ft3 = at(3,1)*ftau(1,isym)/dfftp%nr1 + at(3,2)*ftau(2,isym)/dfftp%nr2 + &
-                      at(3,3)*ftau(3,isym)/dfftp%nr3
                 WRITE(stdout, '(1x,"cryst.",3x,"s(",i2,") = (",3(i6,5x), &
                       &        " )    f =( ",f10.7," )")') &
-                      isym, (s(1,ipol,isym),ipol=1,3), dble(ftau(1,isym))/dble(dfftp%nr1)
+                      isym, (s(1,ipol,isym),ipol=1,3), ft(1,isym)
                 WRITE(stdout, '(17x," (",3(i6,5x), " )       ( ",f10.7," )")') &
-                            (s(2,ipol,isym),ipol=1,3), dble(ftau(2,isym))/dble(dfftp%nr2)
+                            (s(2,ipol,isym),ipol=1,3), ft(2,isym)
                 WRITE(stdout, '(17x," (",3(i6,5x), " )       ( ",f10.7," )"/)') &
-                            (s(3,ipol,isym),ipol=1,3), dble(ftau(3,isym))/dble(dfftp%nr3)
+                            (s(3,ipol,isym),ipol=1,3), ft(3,isym)
                 WRITE(stdout, '(1x,"cart. ",3x,"s(",i2,") = (",3f11.7, &
                       &        " )    f =( ",f10.7," )")') &
                       isym, (sr(1,ipol,isym),ipol=1,3), ft1
@@ -563,7 +560,7 @@
             !
             !  check whether the symmetry belongs to a symmorphic group
             !
-            symmo = (ftau(1,isym).eq.0 .AND. ftau(2,isym).eq.0 .AND. ftau(3,isym).eq.0)
+            symmo = ( ft(1,isym)**2 + ft(2,isym)**2 + ft(3,isym)**2 > 1.0d-8 )
             !
             WRITE(stdout,'(3i5,L3,L3)') iq, i, isym, nog, symmo
             !

EPW/src/ephwann_shuffle.f90

@@ -18,9 +18,6 @@
   !!  Compact formalism       Dec 2006
   !!  Phonon irreducible zone Mar 2007
   !!
-  !!  No ultrasoft now
-  !!  No spin polarization
-  !!
   !!  RM - add noncolin case
   !-----------------------------------------------------------------------
   !
@@ -1475,6 +1472,13 @@
           !
       ENDDO
       CLOSE(lambda_phself)
+      ! 
+      ! SP - 03/2019 
+      ! \Gamma = 1/\tau = phonon lifetime 
+      ! \Gamma = - 2 * Im \Pi^R where \Pi^R is the retarted phonon self-energy. 
+      ! Im \Pi^R = pi*k-point weight*[f(E_k+q) - f(E_k)]*delta[E_k+q - E_k - w_q]
+      ! Since gamma_all = pi*k-point weight*[f(E_k) - f(E_k+q)]*delta[E_k+q - E_k - w_q] we have
+      ! \Gamma = 2 * gamma_all
       OPEN(unit=linewidth_phself,file='linewidth.phself')
       WRITE(linewidth_phself, '(a)') '# Phonon frequency and phonon lifetime in meV '
       WRITE(linewidth_phself,'(a)') '# Q-point  Mode   Phonon freq (meV)   Phonon linewidth (meV)'
@@ -1482,7 +1486,7 @@
         !
         DO imode=1, nmodes
           WRITE(linewidth_phself,'(i9,i6,E20.8,E22.10)') iqq,imode,&
-                                 ryd2mev*wf(imode,iqq),ryd2mev*REAL(gamma_all(imode,iqq,1))
+                                 ryd2mev*wf(imode,iqq), 2.0d0 * ryd2mev * REAL(gamma_all(imode,iqq,1))
         ENDDO
         !
       ENDDO

EPW/src/ephwann_shuffle_mem.f90

@@ -20,9 +20,6 @@
   !!  Compact formalism       Dec 2006
   !!  Phonon irreducible zone Mar 2007
   !!
-  !!  No ultrasoft now
-  !!  No spin polarization
-  !!
   !!  RM - add noncolin case
   !-----------------------------------------------------------------------
   !

EPW/src/epw.f90

@@ -10,7 +10,7 @@
   !-----------------------------------------------------------------------
   PROGRAM epw
   !! author: Samuel Ponce', Roxana Margine, Carla Verdi, Feliciano Giustino
-  !! version: v5.0
+  !! version: v5.1
   !! license: GNU
   !! summary: EPW main driver 
   !!  
@@ -39,7 +39,7 @@
   CHARACTER (LEN=12)   :: code = 'EPW'
   !! Name of the program
   !
-  version_number = '5.0.0'
+  version_number = '5.1.0'
   !
   CALL init_clocks( .TRUE. )
   !
@@ -145,7 +145,7 @@
     !
     IF ( elph ) THEN
       !
-      CALL dvanqq2()
+!      CALL dvanqq2()
       !
       CALL elphon_shuffle_wrap()
       !

EPW/src/epw_summary.f90

@@ -26,7 +26,7 @@
   USE gvect,         ONLY : gcutm, ngm
   USE gvecs,         ONLY : dual, doublegrid, gcutms, ngms
   USE gvecw,         ONLY : ecutwfc
-  USE symm_base,     ONLY : s, sname, ftau, s_axis_to_cart, sr, t_rev
+  USE symm_base,     ONLY : s, sname, ft, s_axis_to_cart, sr, t_rev
   USE noncollin_module, ONLY : noncolin
   USE spin_orb,      ONLY : lspinorb, domag
   USE funct,         ONLY : write_dft_name
@@ -151,25 +151,19 @@
       IF (noncolin.and.domag) &
          WRITE(stdout,'(1x, "Time Reversal",i3)') t_rev(isym) 
       !  
-      IF (ftau(1,isym).ne.0 .OR. ftau(2,isym).ne.0 .OR. ftau(3,isym).ne.0) THEN
+      IF ( ft(1,isym)**2 + ft(2,isym)**2 + ft(3,isym)**2 > 1.0d-8 ) THEN
-        ft1 = at(1,1) * ftau(1,isym) / dfftp%nr1 & 
+        ft1 = at(1,1)*ft(1,isym) + at(1,2)*ft(2,isym) + at(1,3)*ft(3,isym) 
-            + at(1,2) * ftau(2,isym) / dfftp%nr2 & 
+        ft2 = at(2,1)*ft(1,isym) + at(2,2)*ft(2,isym) + at(2,3)*ft(3,isym) 
-            + at(1,3) * ftau(3,isym) / dfftp%nr3
+        ft3 = at(3,1)*ft(1,isym) + at(3,2)*ft(2,isym) + at(3,3)*ft(3,isym)
-        ft2 = at(2,1) * ftau(1,isym) / dfftp%nr1 & 
-            + at(2,2) * ftau(2,isym) / dfftp%nr2 & 
-            + at(2,3) * ftau(3,isym) / dfftp%nr3
-        ft3 = at(3,1) * ftau(1,isym) / dfftp%nr1 & 
-            + at(3,2) * ftau(2,isym) / dfftp%nr2 & 
-            + at(3,3) * ftau(3,isym) / dfftp%nr3
         WRITE(stdout, '(1x,"cryst.",3x,"s(",i2,") = (",3i6, &
              &                    " )    f =( ",f10.7," )")') isymq,  & 
-             & (s(1,ipol,isym), ipol = 1, 3), DBLE(ftau(1,isym))/DBLE(dfftp%nr1)
+             & (s(1,ipol,isym), ipol = 1, 3), ft(1,isym)
         WRITE(stdout, '(17x," (",3(i6,5x), &
              &                    " )       ( ",f10.7," )")')  & 
-             & (s(2,ipol,isym), ipol = 1, 3), DBLE(ftau(2,isym))/DBLE(dfftp%nr2)
+             & (s(2,ipol,isym), ipol = 1, 3), ft(2,isym)
         WRITE(stdout, '(17x," (",3(i6,5x), &
              &                    " )       ( ",f10.7," )"/)') & 
-             &  (s(3,ipol,isym), ipol = 1, 3), DBLE(ftau(3,isym))/DBLE(dfftp%nr3)
+             &  (s(3,ipol,isym), ipol = 1, 3), ft(3,isym)
         WRITE(stdout, '(1x,"cart.",3x,"s(",i2,") = (",3f11.7, &
              &                    " )    f =( ",f10.7," )")') isymq, & 
              & (sr(1,ipol,isym), ipol = 1, 3), ft1

EPW/src/gmap_sym.f90

@@ -7,7 +7,7 @@
   ! present distribution, or http://www.gnu.org/copyleft.gpl.txt .             
   !                                                                            
   !-----------------------------------------------------------------------
-  SUBROUTINE gmap_sym( nsym, s, ftau, gmapsym, eigv, invs )
+  SUBROUTINE gmap_sym( nsym, s, ft, gmapsym, eigv, invs )
   !-----------------------------------------------------------------------
   !!
   !!   For every G vector, find S(G) for all the symmetry operations
@@ -20,12 +20,9 @@
   !!   every processor has just a chunk of the array, I may need some
   !!   communication)
   !!
-  !!   No ultrasoft now
-  !!
   !----------------------------------------------------------------------
   USE kinds,         ONLY : DP
   USE constants_epw, ONLY : twopi, ci, cone
-  USE fft_base,      ONLY : dfftp
   USE gvect,         ONLY : mill, ngm
   ! 
   IMPLICIT NONE
@@ -34,8 +31,8 @@
   !! the number of symmetries of the crystal
   INTEGER, INTENT(in) :: s(3,3,48)
   !! the symmetry matrices
-  INTEGER, INTENT(in) :: ftau(3,48)
+  REAL(dp), INTENT(in) :: ft(3,48)
-  !! the fractional traslations
+  !! the fractional traslations in crystal axis
   INTEGER, INTENT(in) :: invs(48)
   !! inverse symmetry matrix 
   INTEGER, INTENT(out) :: gmapsym(ngm,48)
@@ -101,14 +98,11 @@
       !
       ! now the phase factors e^{iGv}
       !
-      IF ( ftau(1,isym) .ne. 0 .OR. ftau(2,isym) .ne. 0 .OR. ftau(3,isym) .ne. 0 ) THEN
+      IF ( ft(1,isym)**2 + ft(2,isym)**2 + ft(3,isym)**2 > 1.0d-8 ) THEN
         !
-        ! fractional traslation in crystal coord is ftau/nr*
+        rdotk = dble( mill(1,ig) ) * ft(1,isym) &
-        ! for cart/crys transform of the G-vecctors have a look at the bottom
+              + dble( mill(2,ig) ) * ft(2,isym) &
-        !
+              + dble( mill(3,ig) ) * ft(3,isym)
-        rdotk = dble( mill(1,ig) * ftau(1,isym) ) / dble(dfftp%nr1) &
-              + dble( mill(2,ig) * ftau(2,isym) ) / dble(dfftp%nr2) &
-              + dble( mill(3,ig) * ftau(3,isym) ) / dble(dfftp%nr3)
         !
         ! the actual translation is -v (have a look at ruota_ijk.f90)
         ! 

EPW/src/io_eliashberg.f90

@@ -2074,8 +2074,8 @@
     USE io_epw,        ONLY : iufilgap
     USE io_files,      ONLY : prefix
     USE epwcom,        ONLY : fsthick
-    USE eliashbergcom, ONLY : estemp, Agap, nkfs, nbndfs, ef0, ekfs
+    USE eliashbergcom, ONLY : estemp, Agap, nkfs, nbndfs, ef0, ekfs, w0g
-    USE constants_epw, ONLY : kelvin2eV, zero
+    USE constants_epw, ONLY : kelvin2eV, zero, eps5
     !
     IMPLICIT NONE
     !
@@ -2099,8 +2099,6 @@
     !! Step size in nbin
     REAL(DP) :: delta_max
     !! Max value of superconducting gap
-    REAL(DP) :: sigma
-    !! Variable for smearing
     REAL(DP) :: weight
     !! Variable for weight
     REAL(DP), ALLOCATABLE :: delta_k_bin(:)
@@ -2110,8 +2108,8 @@
     !
     temp = estemp(itemp) / kelvin2eV
     !
-    delta_max = 1.25d0 * maxval(Agap(:,:,itemp))
+    delta_max = 1.1d0 * maxval(Agap(:,:,itemp))
-    nbin = int(delta_max/(0.005d0/1000.d0))
+    nbin = NINT(delta_max / eps5) + 1
     dbin = delta_max / dble(nbin)
     IF ( .not. ALLOCATED(delta_k_bin) ) ALLOCATE( delta_k_bin(nbin) )
     delta_k_bin(:) = zero
@@ -2119,11 +2117,9 @@
     DO ik = 1, nkfs
        DO ibnd = 1, nbndfs
           IF ( abs( ekfs(ibnd,ik) - ef0 ) .lt. fsthick ) THEN
-             DO ibin = 1, nbin
+            ibin = nint( Agap(ibnd,ik,itemp) / dbin ) + 1
-                sigma = 1.d0 * dbin
+            weight = w0g(ibnd,ik)
-                weight = w0gauss( ( Agap(ibnd,ik,itemp) - dble(ibin) * dbin) / sigma, 0 ) / sigma
+            delta_k_bin(ibin) = delta_k_bin(ibin) + weight
-                delta_k_bin(ibin) = delta_k_bin(ibin) + weight
-             ENDDO
           ENDIF
        ENDDO
     ENDDO

EPW/src/print_ibte.f90

@@ -1,11 +1,10 @@
   !
   ! Copyright (C) 2010-2016 Samuel Ponce', Roxana Margine, Carla Verdi, Feliciano Giustino  
-  ! Copyright (C) 2016-2018 Samuel Ponce'
+  ! Copyright (C) 2016-2019 Samuel Ponce', Roxana Margine, Feliciano Giustino
   ! 
   ! This file is distributed under the terms of the GNU General Public         
   ! License. See the file `LICENSE' in the root directory of the               
   ! present distribution, or http://www.gnu.org/copyleft.gpl.txt .
-  !
   ! 
   !-----------------------------------------------------------------------
   SUBROUTINE print_ibte( iqq, iq, totq, ef0, efcb, first_cycle, ind_tot, ind_totcb, &

EPW/src/printing.f90

@@ -354,9 +354,17 @@
     !! The derivative of wgauss:  an approximation to the delta function 
     REAL(KIND=DP) :: Fi_check(3, nstemp)
     !! Sum rule on population
-    inv_cell = 1.0d0/omega
+    REAL(KIND=DP) :: sfac
+    !! Spin factor
     ! 
+    IF (noncolin) THEN
+      sfac = 1.0
+    ELSE
+      sfac = 2.0
+    ENDIF
+    inv_cell = 1.0d0/omega
     Fi_check(:,:) = zero
+    ! 
     ! Hole
     IF (ncarrier < -1E5) THEN
       Sigma(:,:)    = zero
@@ -398,36 +406,30 @@
                       ij = ij + 1
                       ! The factor two in the weight at the end is to
                       ! account for spin
-                      IF (noncolin) THEN
+                      tdf_sigma(ij) = tdf_sigma(ij) + ( v_rot(i) * Fi_rot(j) ) * sfac / (nkf1*nkf2*nkf3)
-                        tdf_sigma(ij) = tdf_sigma(ij) + ( v_rot(i) * Fi_rot(j) ) * 1.0 / (nkf1*nkf2*nkf3)
-                        !tdf_sigma(ij) = tdf_sigma(ij) + ( v_rot(i) * v_rot(j) ) * 1.0 / (nkf1*nkf2*nkf3)
-                      ELSE
-                        tdf_sigma(ij) = tdf_sigma(ij) + ( v_rot(i) * Fi_rot(j) ) * 2.0 / (nkf1*nkf2*nkf3)
-                        !tdf_sigma(ij) = tdf_sigma(ij) + ( v_rot(i) * v_rot(j) ) * 2.0 / (nkf1*nkf2*nkf3)
-                      ENDIF
                     ENDDO
                   ENDDO
                   !
-                  Fi_check(:,itemp) = Fi_check(:,itemp) + Fi_rot(:)
+                  Fi_check(:,itemp) = Fi_check(:,itemp) + Fi_rot(:) * sfac / (nkf1*nkf2*nkf3)
                 ENDIF ! BZ 
               ENDDO ! ikb
               ! 
               !  energy at k (relative to Ef)
-              ekk = etf_all (ibnd, ik ) - ef0(itemp)
+              !ekk = etf_all (ibnd, ik ) - ef0(itemp)
               !  
               ! derivative Fermi distribution
               ! (-df_nk/dE_nk) = (f_nk)*(1-f_nk)/ (k_B T) 
-              dfnk = w0gauss( ekk / etemp, -99 ) / etemp
+              !dfnk = w0gauss( ekk / etemp, -99 ) / etemp
               !
               ! electrical conductivity
-              Sigma(:,itemp) = Sigma(:,itemp) + dfnk * tdf_sigma(:)
+              Sigma(:,itemp) = Sigma(:,itemp) + tdf_sigma(:)
+              !Sigma(:,itemp) = Sigma(:,itemp) + dfnk * tdf_sigma(:)
               !
             ENDIF ! if below Fermi level
           ENDDO ! ibnd
         ENDDO ! ik
       ENDDO ! itemp      
       ! 
-      !CALL mp_sum( Sigma(:,:), world_comm )
       ! 
       DO itemp=1, nstemp
         etemp = transp_temp(itemp)
@@ -447,7 +449,6 @@
           !IF (my_pool_id == 0 ) write(990,*)ik, etf_all(1,ik + lower_bnd - 1), carrier_density
           !IF (my_pool_id == 1 ) write(991,*)ik, etf_all(1,ik + lower_bnd - 1), carrier_density
         ENDDO
-        !CALL mp_sum( carrier_density, world_comm )
         ! 
         sigma_up(:,:) = zero
         sigma_up(1,1) = Sigma(1,itemp)
@@ -518,29 +519,24 @@
                       ij = ij + 1
                       ! The factor two in the weight at the end is to
                       ! account for spin
-                      IF (noncolin) THEN
+                      tdf_sigma(ij) = tdf_sigma(ij) + ( v_rot(i) * Fi_rot(j) ) * sfac / (nkf1*nkf2*nkf3)
-                        tdf_sigma(ij) = tdf_sigma(ij) + ( v_rot(i) * Fi_rot(j) ) * 1.0 / (nkf1*nkf2*nkf3)
-                        !tdf_sigma(ij) = tdf_sigma(ij) + ( v_rot(i) * v_rot(j) ) * 1.0 / (nkf1*nkf2*nkf3)
-                      ELSE
-                        tdf_sigma(ij) = tdf_sigma(ij) + ( v_rot(i) * Fi_rot(j) ) * 2.0 / (nkf1*nkf2*nkf3)
-                        !tdf_sigma(ij) = tdf_sigma(ij) + ( v_rot(i) * v_rot(j) ) * 2.0 / (nkf1*nkf2*nkf3)
-                      ENDIF
                     ENDDO
                   ENDDO
                   !
-                  Fi_check(:,itemp) = Fi_check(:,itemp) + Fi_rot(:)
+                  Fi_check(:,itemp) = Fi_check(:,itemp) + Fi_rot(:) * sfac / (nkf1*nkf2*nkf3)
                 ENDIF ! BZ
               ENDDO ! ikb
               ! 
               !  energy at k (relative to Ef)
-              ekk = etf_all (ibnd, ik) - ef0(itemp)
+              !ekk = etf_all (ibnd, ik) - ef0(itemp)
               !  
               ! derivative Fermi distribution
               ! (-df_nk/dE_nk) = (f_nk)*(1-f_nk)/ (k_B T) 
-              dfnk = w0gauss( ekk / etemp, -99 ) / etemp
+              !dfnk = w0gauss( ekk / etemp, -99 ) / etemp
               !
               ! electrical conductivity
-              Sigma(:,itemp) = Sigma(:,itemp) + dfnk * tdf_sigma(:)
+              Sigma(:,itemp) = Sigma(:,itemp) + tdf_sigma(:)
+              !Sigma(:,itemp) = Sigma(:,itemp) + dfnk * tdf_sigma(:)
               !
             ENDIF ! if below Fermi level
           ENDDO ! ibnd
@@ -683,10 +679,16 @@
     !! Compute the approximate theta function. Here computes Fermi-Dirac 
     REAL(KIND=DP), EXTERNAL :: w0gauss
     !! The derivative of wgauss:  an approximation to the delta function 
-
+    REAL(KIND=DP) :: sfac
+    !! Spin factor
     !
     inv_cell = 1.0d0/omega
     Fi_check(:,:) = zero
+    IF (noncolin) THEN
+      sfac = 1.0
+    ELSE
+      sfac = 2.0
+    ENDIF
     ! 
     ! Hole
     IF (ncarrier < -1E5) THEN
@@ -710,17 +712,17 @@
                   tdf_sigma(ij) = vkk_all(i, ibnd, ik) * F_SERTA(j, ibnd, ik, itemp) * wkf_all(ik)
                 ENDDO
               ENDDO
-              Fi_check(:,itemp) = Fi_check(:,itemp) + F_SERTA(:, ibnd, ik, itemp)
+              Fi_check(:,itemp) = Fi_check(:,itemp) + F_SERTA(:, ibnd, ik, itemp) * sfac / (nkf1*nkf2*nkf3)
               ! 
               !  energy at k (relative to Ef)
-              ekk = etf_all (ibnd, ik ) - ef0(itemp)
+              !ekk = etf_all (ibnd, ik ) - ef0(itemp)
               !  
               ! derivative Fermi distribution
               ! (-df_nk/dE_nk) = (f_nk)*(1-f_nk)/ (k_B T) 
-              dfnk = w0gauss( ekk / etemp, -99 ) / etemp
+              !dfnk = w0gauss( ekk / etemp, -99 ) / etemp
               !
               ! electrical conductivity
-              Sigma(:,itemp) = Sigma(:,itemp) + dfnk * tdf_sigma(:)
+              Sigma(:,itemp) = Sigma(:,itemp) + tdf_sigma(:)
               !
             ENDIF ! if below Fermi level
           ENDDO ! ibnd
@@ -801,17 +803,17 @@
                   tdf_sigma(ij) = vkk_all(i, ibnd, ik) * F_SERTA(j, ibnd, ik, itemp) * wkf_all(ik)
                 ENDDO
               ENDDO
-              Fi_check(:,itemp) = Fi_check(:,itemp) + F_SERTA(:, ibnd, ik, itemp)
+              Fi_check(:,itemp) = Fi_check(:,itemp) + F_SERTA(:, ibnd, ik, itemp) * sfac / (nkf1*nkf2*nkf3)
               ! 
               !  energy at k (relative to Ef)
-              ekk = etf_all (ibnd, ik) - ef0(itemp)
+              !ekk = etf_all (ibnd, ik) - ef0(itemp)
               !  
               ! derivative Fermi distribution
               ! (-df_nk/dE_nk) = (f_nk)*(1-f_nk)/ (k_B T) 
-              dfnk = w0gauss( ekk / etemp, -99 ) / etemp
+              !dfnk = w0gauss( ekk / etemp, -99 ) / etemp
               !
               ! electrical conductivity
-              Sigma(:,itemp) = Sigma(:,itemp) + dfnk * tdf_sigma(:)
+              Sigma(:,itemp) = Sigma(:,itemp) + tdf_sigma(:)
               !
             ENDIF ! if below Fermi level
           ENDDO ! ibnd
@@ -983,9 +985,15 @@
     !! Compute the approximate theta function. Here computes Fermi-Dirac 
     REAL(KIND=DP), EXTERNAL :: w0gauss
     !! The derivative of wgauss:  an approximation to the delta function 
-
+    REAL(KIND=DP) :: sfac
+    !! Spin factor
+    ! 
+    IF (noncolin) THEN
+      sfac = 1.0
+    ELSE
+      sfac = 2.0
+    ENDIF
     Fi_check(:,:) = zero
-    !
     inv_cell = 1.0d0/omega
     ! 
     IF (ncarrier < -1E5) THEN ! If true print hole
@@ -1028,33 +1036,29 @@
                       ij = ij + 1
                       ! The factor two in the weight at the end is to
                       ! account for spin
-                      IF (noncolin) THEN
+                      tdf_sigma(ij) = tdf_sigma(ij) + ( v_rot(i) * Fi_rot(j) ) * sfac / (nkf1*nkf2*nkf3)
-                        tdf_sigma(ij) = tdf_sigma(ij) + ( v_rot(i) * Fi_rot(j) ) * 1.0 / (nkf1*nkf2*nkf3)
-                      ELSE
-                        tdf_sigma(ij) = tdf_sigma(ij) + ( v_rot(i) * Fi_rot(j) ) * 2.0 / (nkf1*nkf2*nkf3)
-                      ENDIF
                     ENDDO
                   ENDDO
                   !
-                  Fi_check(:,itemp) = Fi_check(:,itemp) + Fi_rot(:) 
+                  Fi_check(:,itemp) = Fi_check(:,itemp) + Fi_rot(:) * sfac / (nkf1*nkf2*nkf3) 
                 ENDIF ! BZ
               ENDDO ! ikb
               ! 
               !  energy at k (relative to Ef)
-              ekk = etf_all (ibnd, ik) - ef0(itemp)
+              !ekk = etf_all (ibnd, ik) - ef0(itemp)
               !  
               ! derivative Fermi distribution
               ! (-df_nk/dE_nk) = (f_nk)*(1-f_nk)/ (k_B T) 
-              dfnk = w0gauss( ekk / etemp, -99 ) / etemp
+              !dfnk = w0gauss( ekk / etemp, -99 ) / etemp
               !
               ! electrical conductivity
-              Sigma(:,itemp) = Sigma(:,itemp) + dfnk * tdf_sigma(:)
+              Sigma(:,itemp) = Sigma(:,itemp) + tdf_sigma(:)
               !
             ENDIF ! if below Fermi level
           ENDDO ! ibnd
         ENDDO ! ik
       ENDDO ! itemp      
-      !CALL mp_sum( Sigma(:,:), world_comm )
+      ! 
       DO itemp=1, nstemp
         etemp = transp_temp(itemp)
         carrier_density = 0.0
@@ -1144,27 +1148,23 @@
                       ij = ij + 1
                       ! The factor two in the weight at the end is to
                       ! account for spin
-                      IF (noncolin) THEN
+                      tdf_sigma(ij) = tdf_sigma(ij) + ( v_rot(i) * Fi_rot(j) ) * sfac / (nkf1*nkf2*nkf3)  
-                        tdf_sigma(ij) = tdf_sigma(ij) + ( v_rot(i) * Fi_rot(j) ) * 1.0 / (nkf1*nkf2*nkf3)
-                      ELSE
-                        tdf_sigma(ij) = tdf_sigma(ij) + ( v_rot(i) * Fi_rot(j) ) * 2.0 / (nkf1*nkf2*nkf3)
-                      ENDIF
                     ENDDO
                   ENDDO 
                   !
-                  Fi_check(:,itemp) = Fi_check(:,itemp) + Fi_rot(:) 
+                  Fi_check(:,itemp) = Fi_check(:,itemp) + Fi_rot(:) * sfac / (nkf1*nkf2*nkf3) 
                 ENDIF ! BZ
               ENDDO ! ikb
               ! 
               !  energy at k (relative to Ef)
-              ekk = etf_all (ibnd, ik) - ef0(itemp)
+              !ekk = etf_all (ibnd, ik) - ef0(itemp)
               !  
               ! derivative Fermi distribution
               ! (-df_nk/dE_nk) = (f_nk)*(1-f_nk)/ (k_B T) 
-              dfnk = w0gauss( ekk / etemp, -99 ) / etemp
+              !dfnk = w0gauss( ekk / etemp, -99 ) / etemp
               !
               ! electrical conductivity
-              Sigma(:,itemp) = Sigma(:,itemp) + dfnk * tdf_sigma(:)
+              Sigma(:,itemp) = Sigma(:,itemp) + tdf_sigma(:)
               !
             ENDIF ! if below Fermi level
           ENDDO ! ibnd
@@ -1312,9 +1312,16 @@
     !! Compute the approximate theta function. Here computes Fermi-Dirac 
     REAL(KIND=DP), EXTERNAL :: w0gauss
     !! The derivative of wgauss:  an approximation to the delta function 
-
+    REAL(KIND=DP) :: sfac
-    Fi_check(:,:) = zero
+    !! Spin factor    
+    ! 
+    IF (noncolin) THEN
+      sfac = 1.0
+    ELSE
+      sfac = 2.0
+    ENDIF
     !
+    Fi_check(:,:) = zero
     inv_cell = 1.0d0/omega
     ! 
     IF (ncarrier < -1E5) THEN ! If true print hole
@@ -1337,17 +1344,18 @@
                   tdf_sigma(ij) = vkk_all(i, ibnd, ik) * F_out(j, ibnd, ik, itemp) * wkf_all(ik)
                 ENDDO
               ENDDO
-              Fi_check(:,itemp) = Fi_check(:,itemp) + F_out(:, ibnd, ik, itemp)
+              Fi_check(:,itemp) = Fi_check(:,itemp) + F_out(:, ibnd, ik, itemp) * sfac / (nkf1*nkf2*nkf3)
               ! 
               !  energy at k (relative to Ef)
-              ekk = etf_all (ibnd, ik) - ef0(itemp)
+              !ekk = etf_all (ibnd, ik) - ef0(itemp)
               !  
               ! derivative Fermi distribution
               ! (-df_nk/dE_nk) = (f_nk)*(1-f_nk)/ (k_B T) 
-              dfnk = w0gauss( ekk / etemp, -99 ) / etemp
+              !dfnk = w0gauss( ekk / etemp, -99 ) / etemp
               !
               ! electrical conductivity
-              Sigma(:,itemp) = Sigma(:,itemp) + dfnk * tdf_sigma(:)
+              !Sigma(:,itemp) = Sigma(:,itemp) + dfnk * tdf_sigma(:)
+              Sigma(:,itemp) = Sigma(:,itemp) + tdf_sigma(:)
               !
             ENDIF ! if below Fermi level
           ENDDO ! ibnd
@@ -1425,17 +1433,17 @@
                   tdf_sigma(ij) = vkk_all(i, ibnd, ik) * F_out(j, ibnd, ik, itemp) * wkf_all(ik)
                 ENDDO
               ENDDO
-              Fi_check(:,itemp) = Fi_check(:,itemp) + F_out(:, ibnd, ik, itemp) 
+              Fi_check(:,itemp) = Fi_check(:,itemp) + F_out(:, ibnd, ik, itemp) * sfac / (nkf1*nkf2*nkf3) 
               ! 
               !  energy at k (relative to Ef)
-              ekk = etf_all (ibnd, ik) - ef0(itemp)
+              !ekk = etf_all (ibnd, ik) - ef0(itemp)
               !  
               ! derivative Fermi distribution
               ! (-df_nk/dE_nk) = (f_nk)*(1-f_nk)/ (k_B T) 
-              dfnk = w0gauss( ekk / etemp, -99 ) / etemp
+              !dfnk = w0gauss( ekk / etemp, -99 ) / etemp
               !
               ! electrical conductivity
-              Sigma(:,itemp) = Sigma(:,itemp) + dfnk * tdf_sigma(:)
+              Sigma(:,itemp) = Sigma(:,itemp) + tdf_sigma(:)
               !
             ENDIF ! if below Fermi level
           ENDDO ! ibnd

EPW/src/selfen_phon.f90

@@ -329,13 +329,13 @@
                 wgkq = wgauss( -ekq*inv_eptemp0, -99)
                 !
                 ! = k-point weight * [f(E_k) - f(E_k+q)]/ [E_k+q - E_k -w_q + id]
-                ! This is the imaginary part of the phonon self-energy, sans
+                ! This is the imaginary part of minus the phonon self-energy, sans
                 ! the matrix elements
                 !
                 !weight = wkf (ikk) * (wgkk - wgkq) * &
                 !     aimag ( cone / ( ekq - ekk - wq - ci * degaussw0 ) )
                 !
-                ! SP: The expression below (phonon self-energy) corresponds to
+                ! SP: The expression below (minus phonon self-energy) corresponds to
                 !  = pi*k-point weight*[f(E_k) - f(E_k+q)]*delta[E_k+q - E_k - w_q]
                 weight = pi * wkf (ikk) * (wgkk - wgkq)* &
                      w0gauss ( (ekq - ekk - wq) / degaussw0, 0) / degaussw0

EPW/src/spectral_func_ph.f90

@@ -33,9 +33,7 @@
                         wmax_specfun, nw_specfun
   USE pwcom,     ONLY : nelec, ef, isk
   USE elph2,     ONLY : epf17, ibndmax, ibndmin, etf, &
-                        wkf, xqf, nkqf, &
+                        wkf, xqf, nkqf, nkf, wf, a_all, efnew
-                        nkf, wf, a_all, &
-                        gammai_all,gammar_all, efnew
   USE constants_epw, ONLY : ryd2mev, ryd2ev, two, zero, pi, cone, ci, eps8
   USE mp_world,      ONLY : mpime
   USE mp,            ONLY : mp_barrier, mp_sum
@@ -64,8 +62,6 @@
   !! Counter on mode
   INTEGER :: fermicount
   !! Number of states on the Fermi surface
-  INTEGER :: ismear
-  !! Smearing index
   INTEGER :: iw 
   !! Counter on frequency for the phonon spectra
   !
@@ -85,13 +81,9 @@
   !! Self-energy factor 
   REAL(kind=DP) :: dosef
   !! Density of state N(Ef)
-  REAL(kind=DP) :: degaussw0
+  REAL(kind=DP) :: inv_degaussw
-  !! Gaussian smearing parameter
-  REAL(kind=DP) :: inv_degaussw0
   !! Inverse Gaussian for efficiency reasons   
-  REAL(kind=DP) :: eptemp0
+  REAL(kind=DP) :: inv_eptemp
-  !! Temperature
-  REAL(kind=DP) :: inv_eptemp0
   !! Inverse temperature
   REAL(kind=DP) :: inv_wq
   !! $frac{1}{2\omega_{q\nu}}$ defined for efficiency reasons  
@@ -114,8 +106,14 @@
   REAL(kind=DP), external :: w0gauss
   !! This function computes the derivative of the Fermi-Dirac function
   !! It is therefore an approximation for a delta function
+  REAL(kind=DP) :: gammai_all(nw_specfun, nmodes)
+  !! Imaginary part of the frequency dependent spectral function
+  REAL(kind=DP) :: gammar_all(nw_specfun, nmodes)
+  !!  Real part of the Phonon self-energy (freq. dependent for spectral function)
   !
   dw = ( wmax_specfun - wmin_specfun ) / dble (nw_specfun-1)
+  gammar_all(:,:) = zero
+  gammai_all(:,:) = zero
   !
   ! Thomas-Fermi screening according to Resta PRB 1977
   ! Here specific case of Diamond
@@ -135,234 +133,218 @@
          'Fermi Surface thickness = ', fsthick * ryd2ev, ' eV'
     WRITE(stdout, '(/5x,a,f10.6,a)' ) &
          'Golden Rule strictly enforced with T = ',eptemp * ryd2ev, ' eV'
-    !
-    IF ( .not. ALLOCATED (gammai_all)  )  ALLOCATE( gammai_all (nmodes, totq, nw_specfun) )
-    IF ( .not. ALLOCATED (gammar_all)  )  ALLOCATE( gammar_all (nmodes, totq, nw_specfun) )
-    gammar_all(:,:,:)  = zero
-    gammai_all(:,:,:)  = zero
-    !
   ENDIF
   !
-  DO ismear = 1, nsmear
-     !
-     degaussw0 = (ismear-1) * delta_smear + degaussw
-     eptemp0   = (ismear-1) * delta_smear + eptemp
-     ! 
-     ! SP: Multiplication is faster than division ==> Important if called a lot
-     !     in inner loops
-     inv_degaussw0 = 1.0/degaussw0
-     inv_eptemp0   = 1.0/eptemp0
-     !
-     ! Fermi level and corresponding DOS
-     !
-     IF ( efermi_read ) THEN
-       !
-       ef0 = fermi_energy
-       !
-     ELSE IF (nsmear > 1) THEN
-       !
-       ef0 = efermig(etf,nbndsub,nkqf,nelec,wkf,degaussw0,ngaussw,0,isk)
-       ! if some bands are skipped (nbndskip.neq.0), nelec has already been
-       ! recalculated in ephwann_shuffle
-       !
-     ELSE !SP: This is added for efficiency reason because the efermig routine is slow
-       ef0 = efnew
-     ENDIF
-     !
-     dosef = dos_ef (ngaussw, degaussw0, ef0, etf, wkf, nkqf, nbndsub)
-     !   N(Ef) in the equation for lambda is the DOS per spin
-     dosef = dosef / two
-     !
-     IF ( iq .eq. 1 ) THEN 
-       WRITE (stdout, 100) degaussw0 * ryd2ev, ngaussw
-       WRITE (stdout, 101) dosef / ryd2ev, ef0 * ryd2ev
-     ENDIF
-     !
-     CALL start_clock('PH SPECTRAL-FUNCTIO')
-     !
-     fermicount = 0
-     gamma0(:)  = zero
-     !
-     DO ik = 1, nkf
-       ikk = 2 * ik - 1
-       ikq = ikk + 1
-       ! 
-       ! Here we must have ef, not ef0, to be consistent with ephwann_shuffle
-       IF ( ( minval ( abs(etf (:, ikk) - ef) ) .lt. fsthick ) .AND. &
-            ( minval ( abs(etf (:, ikq) - ef) ) .lt. fsthick ) ) THEN
-         !
-         fermicount = fermicount + 1
-         !
-         DO imode = 1, nmodes
-           !
-           ! the phonon frequency
-           wq = wf (imode, iq)
-           !
-           ! SP : We should avoid branching statements (if statements) in
-           !      innerloops. Therefore we do it here.
-           inv_wq =  1.0/(two * wq)
-           ! the coupling from Gamma acoustic phonons is negligible
-           IF ( wq .gt. eps_acustic ) THEN
-             g2_tmp = 1.0
-           ELSE
-             g2_tmp = 0.0
-           ENDIF   
-           !
-           DO ibnd = 1, ibndmax-ibndmin+1
-             !
-             !  the fermi occupation for k
-             ekk = etf (ibndmin-1+ibnd, ikk) - ef0
-             wgkk = wgauss( -ekk*inv_eptemp0, -99)
-             !w0g1 = w0gauss ( ekk / degaussw0, 0) / degaussw0
-             !
-             DO jbnd = 1, ibndmax-ibndmin+1
-               !
-               !  the fermi occupation for k+q
-               ekq = etf (ibndmin-1+jbnd, ikq) - ef0
-               wgkq = wgauss( -ekq*inv_eptemp0, -99)  
-               !w0g2 = w0gauss ( ekq / degaussw0, 0) / degaussw0
-               !
-               ! here we take into account the zero-point sqrt(hbar/2M\omega)
-               ! with hbar = 1 and M already contained in the eigenmodes
-               ! g2 is Ry^2, wkf must already account for the spin factor
-               !
-               IF ( shortrange .AND. ( abs(xqf (1, iq))> eps8 .OR. abs(xqf (2, iq))> eps8 &
-                  .OR. abs(xqf (3, iq))> eps8 )) THEN
-                 ! SP: The abs has to be removed. Indeed the epf17 can be a pure imaginary 
-                 !     number, in which case its square will be a negative number. 
-                 g2 = REAL( (epf17 (jbnd, ibnd, imode, ik)**two)*inv_wq*g2_tmp ) !* epsTF
-               ELSE
-                 g2 = (abs(epf17 (jbnd, ibnd, imode, ik))**two)*inv_wq*g2_tmp !* epsTF
-               ENDIF
-               !
-               ! = k-point weight * [f(E_k) - f(E_k+q)]/ [E_k+q - E_k -w_q +id]
-               ! This is the imaginary part of the phonon self-energy, sans the matrix elements
-               !
-               !weight = wkf (ikk) * (wgkk - wgkq) * &
-               !     aimag ( cone / ( ekq - ekk - wq - ci * degaussw0 ) ) 
-               !
-               ! SP: The expression below (phonon self-energy) corresponds to 
-               !  = pi*k-point weight*[f(E_k) - f(E_k+q)]*delta[E_k+q - E_k -w_q] 
-               !
-               weight = wkf (ikk) * (wgkk - wgkq) * &
-                  real ( cone / ( ekq - ekk + ci * degaussw0 )) 
-               !
-               gamma0  ( imode )  = gamma0   ( imode ) + weight * g2
-               ! 
-               DO iw = 1, nw_specfun
-                 !
-                 ww = wmin_specfun + dble (iw-1) * dw
-                 !
-                 weight = wkf (ikk) * (wgkk - wgkq) * &
-                    real ( cone / ( ekq - ekk - ww + ci * degaussw0 )) 
-                 gammar_all  (imode,iq,iw)  = gammar_all  (imode,iq,iw) + weight * g2
-                 !
-                 ! Normal implementation 
-                 !weight = wkf (ikk) * (wgkk - wgkq) * &
-                 !   aimag ( cone / ( ekq - ekk - ww + ci * degaussw0 ) ) 
-                 !  
-                 ! More stable:
-                 ! Analytical im. part 
-                 weight = pi * wkf (ikk) * (wgkk - wgkq) * &
-                    w0gauss ( (ekq - ekk - ww) / degaussw0, 0) / degaussw0     
-                 !
-                 gammai_all (imode,iq,iw)  = gammai_all(imode,iq,iw)+ weight * g2 
-                 ! 
-               ENDDO
-               !
-             ENDDO ! jbnd
-             !
-           ENDDO   ! ibnd
-           !
-         ENDDO ! loop on q-modes
-         !
-       ENDIF ! endif fsthick
-       !
-     ENDDO ! loop on k
-     !
-     CALL stop_clock('PH SPECTRAL-FUNCTION')
-     !
-#if defined(__MPI)
-     !
-     ! collect contributions from all pools (sum over k-points)
-     ! this finishes the integral over the BZ  (k)
-     !
-     CALL mp_sum(gammai_all,inter_pool_comm) 
-     CALL mp_sum(gammar_all,inter_pool_comm) 
-     CALL mp_sum(gamma0,inter_pool_comm) 
-     CALL mp_sum(fermicount, inter_pool_comm)
-     CALL mp_barrier(inter_pool_comm)
-     !
-#endif
-     !
-     WRITE(stdout,'(5x,a)')
-     IF (.not. ALLOCATED (a_all)) ALLOCATE ( a_all(nw_specfun, totq) )
-     a_all(:,:) = zero
-     !
-     IF (iqq == 1 ) THEN
-       IF (mpime.eq.ionode_id) THEN
-         OPEN(unit=iospectral,file='specfun.phon')
-         OPEN(unit=iospectral_sup,file='specfun_sup.phon')
-         WRITE(iospectral, '(/2x,a)') '#Phonon spectral function (meV)'
-         WRITE(iospectral_sup, '(2x,a)') '#Phonon eigenenergies + real and im part of phonon self-energy (meV)'
-         WRITE(iospectral, '(/2x,a)') '#K-point    Energy[eV]     A(q,w)[meV^-1]'
-         WRITE(iospectral_sup, '(2x,a)') '#Q-point    Mode       w_q[eV]        w[eV]   &
-&    Real Sigma(w)[meV]    Im Sigma(w=0)[meV]     Im Sigma(w)[meV]'
-         WRITE(stdout,'(/5x,a)') 'Real and Imaginary part of the phonon self-energy (omega=0).'  
-       ENDIF
-     ENDIF
-     !
-     ! Write to output file  
-     !WRITE(stdout,'(/5x,"iq = ",i7," coord.: ", 3f12.7)') iq, xqf(:,iq)
-     DO imode = 1, nmodes
-       wq = wf (imode, iq)
-       ! Real and Im part of Phonon self-energy at 0 freq. 
-       WRITE(stdout,105) imode, ryd2ev * wq, ryd2mev * gammar_all(imode,iq,1), ryd2mev * gammai_all(imode,iq,1)
-     ENDDO 
-     WRITE( stdout, '(5x,a,i8,a,i8)' ) &
-      'Number of (k,k+q) pairs on the Fermi surface: ',fermicount, ' out of ', totq
-
-     !
-     ! Write to support files
-     DO iw = 1, nw_specfun
-       !
-       ww = wmin_specfun + dble (iw-1) * dw
-       !
-       DO imode = 1, nmodes
-         ! 
-         wq = wf (imode, iq)
-         !a_all(iw,iq) = a_all(iw,iq) + abs( gammai_all(imode,iq,iw) ) / pi / &
-         !      ( ( ww - wq - gammar_all (imode,iq,iw) + gamma0 (imode))**two + (gammai_all(imode,iq,iw) )**two )
-         ! SP: From Eq. 16 of PRB 9, 4733 (1974)
-         !    Also in Eq.2 of PRL 119, 017001 (2017). 
-         a_all(iw,iq) = a_all(iw,iq) + ((2*wq)**2) * abs( gammai_all(imode,iq,iw) ) / pi / &
-               ( ( ww**2 - wq**2 - 2 * wq * ( gammar_all (imode,iq,iw) - gamma0 (imode) ) )**two +&
-                 (2 * wq * gammai_all(imode,iq,iw) )**two )
-         !
-         IF (mpime.eq.ionode_id) THEN
-           WRITE(iospectral_sup,'(2i9,2x,f12.5,2x,f12.5,2x,E22.14,2x,E22.14,2x,E22.14)') iq,&
-                imode, ryd2ev * wq, ryd2ev * ww, ryd2mev * gammar_all(imode,iq,iw), ryd2mev * gamma0(imode),&
-                ryd2mev * gammai_all(imode,iq,iw)
-         ENDIF
-         !
-       ENDDO 
-       !
-       IF (mpime.eq.ionode_id) THEN 
-         WRITE(iospectral,'(2x,i7,2x,f12.5,2x,E22.14)') iq, ryd2ev * ww, a_all(iw,iq) / ryd2mev ! print to file 
-       ENDIF
-       !
-     ENDDO
-     !
-     IF (iqq == totq ) THEN
-       IF (mpime == ionode_id) THEN
-         CLOSE(iospectral)
-         CLOSE(iospectral_sup)
-       ENDIF 
-     ENDIF   
-     WRITE(stdout,'(5x,a/)') repeat('-',67)
-     ! 
-  ENDDO !smears
   !
+  ! SP: Multiplication is faster than division ==> Important if called a lot
+  !     in inner loops
+  inv_degaussw = 1.0/degaussw
+  inv_eptemp   = 1.0/eptemp
+  !
+  ! Fermi level and corresponding DOS
+  !
+  IF ( efermi_read ) THEN
+    !
+    ef0 = fermi_energy
+    !
+  ELSE IF (nsmear > 1) THEN
+    !
+    ef0 = efermig(etf,nbndsub,nkqf,nelec,wkf,degaussw,ngaussw,0,isk)
+    ! if some bands are skipped (nbndskip.neq.0), nelec has already been
+    ! recalculated in ephwann_shuffle
+    !
+  ELSE !SP: This is added for efficiency reason because the efermig routine is slow
+    ef0 = efnew
+  ENDIF
+  !
+  dosef = dos_ef (ngaussw, degaussw, ef0, etf, wkf, nkqf, nbndsub)
+  !   N(Ef) in the equation for lambda is the DOS per spin
+  dosef = dosef / two
+  !
+  IF ( iqq .eq. 1 ) THEN 
+    WRITE (stdout, 100) degaussw * ryd2ev, ngaussw
+    WRITE (stdout, 101) dosef / ryd2ev, ef0 * ryd2ev
+  ENDIF
+  !
+  CALL start_clock('PH SPECTRAL-FUNCTION')
+  !
+  fermicount = 0
+  gamma0(:)  = zero
+  !
+  DO ik = 1, nkf
+    ikk = 2 * ik - 1
+    ikq = ikk + 1
+    ! 
+    ! Here we must have ef, not ef0, to be consistent with ephwann_shuffle
+    IF ( ( minval ( abs(etf (:, ikk) - ef) ) .lt. fsthick ) .AND. &
+         ( minval ( abs(etf (:, ikq) - ef) ) .lt. fsthick ) ) THEN
+      !
+      fermicount = fermicount + 1
+      !
+      DO imode = 1, nmodes
+        !
+        ! the phonon frequency
+        wq = wf (imode, iq)
+        !
+        ! SP : We should avoid branching statements (if statements) in
+        !      innerloops. Therefore we do it here.
+        inv_wq =  1.0/(two * wq)
+        ! the coupling from Gamma acoustic phonons is negligible
+        IF ( wq .gt. eps_acustic ) THEN
+          g2_tmp = 1.0
+        ELSE
+          g2_tmp = 0.0
+        ENDIF   
+        !
+        DO ibnd = 1, ibndmax-ibndmin+1
+          !
+          !  the fermi occupation for k
+          ekk = etf (ibndmin-1+ibnd, ikk) - ef0
+          wgkk = wgauss( -ekk*inv_eptemp, -99)
+          !w0g1 = w0gauss ( ekk / degaussw0, 0) / degaussw0
+          !
+          DO jbnd = 1, ibndmax-ibndmin+1
+            !
+            !  the fermi occupation for k+q
+            ekq = etf (ibndmin-1+jbnd, ikq) - ef0
+            wgkq = wgauss( -ekq*inv_eptemp, -99)  
+            !w0g2 = w0gauss ( ekq / degaussw0, 0) / degaussw0
+            !
+            ! here we take into account the zero-point sqrt(hbar/2M\omega)
+            ! with hbar = 1 and M already contained in the eigenmodes
+            ! g2 is Ry^2, wkf must already account for the spin factor
+            !
+            IF ( shortrange .AND. ( abs(xqf (1, iq))> eps8 .OR. abs(xqf (2, iq))> eps8 &
+               .OR. abs(xqf (3, iq))> eps8 )) THEN
+              ! SP: The abs has to be removed. Indeed the epf17 can be a pure imaginary 
+              !     number, in which case its square will be a negative number. 
+              g2 = REAL( (epf17 (jbnd, ibnd, imode, ik)**two)*inv_wq*g2_tmp ) !* epsTF
+            ELSE
+              g2 = (abs(epf17 (jbnd, ibnd, imode, ik))**two)*inv_wq*g2_tmp !* epsTF
+            ENDIF
+            !
+            ! SP - 03/2019 - Retarded phonon self-energy
+            !                See Eq. 145 of RMP 89, 015003 (2017)
+            ! \Pi^R = k-point weight * [ [f(E_k+q) - f(E_k)]/ [E_k+q - E_k -w_q - id] 
+            !                           -[f(E_k+q) - f(E_k)]/ [E_k+q - E_k - id] ]
+            ! The second term is gamma0 (static) 
+            !
+            weight = wkf (ikk) * (wgkq - wgkk) * &
+               REAL ( cone / ( ekq - ekk + ci * degaussw )) 
+            !
+            gamma0 ( imode ) = gamma0 ( imode ) + weight * g2
+            ! 
+            DO iw = 1, nw_specfun
+              !
+              ww = wmin_specfun + dble (iw-1) * dw
+              !
+              weight = wkf (ikk) * (wgkq - wgkk) * &
+                 REAL ( cone / ( ekq - ekk - ww + ci * degaussw )) 
+              gammar_all (iw, imode) = gammar_all (iw, imode) + weight * g2
+              !
+              ! Normal implementation 
+              !weight = wkf (ikk) * (wgkq - wgkk) * &
+              !   aimag ( cone / ( ekq - ekk - ww + ci * degaussw0 ) ) 
+              !  
+              ! More stable:
+              ! Analytical im. part 
+              weight = pi * wkf (ikk) * (wgkq - wgkk) * &
+                 w0gauss ( (ekq - ekk - ww) / degaussw, 0) / degaussw     
+              !
+              gammai_all (iw, imode) = gammai_all(iw, imode) + weight * g2 
+              ! 
+            ENDDO
+            !
+          ENDDO ! jbnd
+          !
+        ENDDO   ! ibnd
+        !
+      ENDDO ! loop on q-modes
+      !
+    ENDIF ! endif fsthick
+    !
+  ENDDO ! loop on k
+  !
+  CALL stop_clock('PH SPECTRAL-FUNCTION')
+  !
+#if defined(__MPI)
+  !
+  ! collect contributions from all pools (sum over k-points)
+  ! this finishes the integral over the BZ  (k)
+  !
+  CALL mp_sum(gammai_all,inter_pool_comm) 
+  CALL mp_sum(gammar_all,inter_pool_comm) 
+  CALL mp_sum(gamma0,inter_pool_comm) 
+  CALL mp_sum(fermicount, inter_pool_comm)
+  CALL mp_barrier(inter_pool_comm)
+  !
+#endif
+  !
+  WRITE(stdout,'(5x,a)')
+  IF (.not. ALLOCATED (a_all)) ALLOCATE ( a_all(nw_specfun, totq) )
+  a_all(:,iqq) = zero
+  !
+  IF (iqq == 1 ) THEN
+    IF (mpime.eq.ionode_id) THEN
+      OPEN(unit=iospectral,file='specfun.phon')
+      OPEN(unit=iospectral_sup,file='specfun_sup.phon')
+      WRITE(iospectral, '(/2x,a)') '#Phonon spectral function (meV)'
+      WRITE(iospectral_sup, '(2x,a)') '#Phonon eigenenergies + real and im part of phonon self-energy (meV)'
+      WRITE(iospectral, '(/2x,a)') '#Q-point    Energy[eV]     A(q,w)[meV^-1]'
+      WRITE(iospectral_sup, '(2x,a)') '#Q-point    Mode       w_q[eV]        w[eV]   &
+& Real Sigma(w)[meV]   Real Sigma(w=0)[meV]     Im Sigma(w)[meV]'
+    ENDIF
+  ENDIF
+  !
+  ! Write to output file  
+  !WRITE(stdout,'(/5x,"iq = ",i7," coord.: ", 3f12.7)') iq, xqf(:,iq)
+  WRITE(stdout,'(/5x,a)') 'Real and Imaginary part of the phonon self-energy (omega=0) without gamma0.'  
+  DO imode = 1, nmodes
+    wq = wf (imode, iq)
+    ! Real and Im part of Phonon self-energy at 0 freq. 
+    WRITE(stdout,105) imode, ryd2ev * wq, ryd2mev * gammar_all(1,imode), ryd2mev * gammai_all(1,imode)
+  ENDDO 
+  WRITE( stdout, '(5x,a,i8,a,i8)' ) &
+   'Number of (k,k+q) pairs on the Fermi surface: ',fermicount, ' out of ', totq
+  !
+  ! Write to support files
+  DO iw = 1, nw_specfun
+    !
+    ww = wmin_specfun + dble (iw-1) * dw
+    !
+    DO imode = 1, nmodes
+      ! 
+      wq = wf (imode, iq)
+      !a_all(iw,iq) = a_all(iw,iq) + abs( gammai_all(imode,iq,iw) ) / pi / &
+      !      ( ( ww - wq - gammar_all (imode,iq,iw) + gamma0 (imode))**two + (gammai_all(imode,iq,iw) )**two )
+      ! SP: From Eq. 16 of PRB 9, 4733 (1974)
+      !    Also in Eq.2 of PRL 119, 017001 (2017). 
+      a_all(iw,iqq) = a_all(iw,iqq) + (1.0d0/pi) * ((2*wq)**2) * ABS( gammai_all(iw, imode) ) / &
+            ( ( ww**2 - wq**2 - 2 * wq * ( gammar_all (iw, imode) - gamma0 (imode) ) )**two +&
+              (2 * wq * gammai_all(iw, imode) )**two )
+      !
+      IF (mpime.eq.ionode_id) THEN
+        WRITE(iospectral_sup,'(2i9,2x,f12.5,2x,f12.5,2x,E22.14,2x,E22.14,2x,E22.14)') iq,&
+             imode, ryd2ev * wq, ryd2ev * ww, ryd2mev * gammar_all(iw, imode), ryd2mev * gamma0(imode),&
+             ryd2mev * gammai_all(iw, imode)
+      ENDIF
+      !
+    ENDDO 
+    !
+    IF (mpime.eq.ionode_id) THEN 
+      WRITE(iospectral,'(2x,i7,2x,f12.5,2x,E22.14)') iq, ryd2ev * ww, a_all(iw,iqq) / ryd2mev ! print to file 
+    ENDIF
+    !
+  ENDDO
+  !
+  IF (iqq == totq ) THEN
+    IF (mpime == ionode_id) THEN
+      CLOSE(iospectral)
+      CLOSE(iospectral_sup)
+    ENDIF 
+  ENDIF   
+  WRITE(stdout,'(5x,a/)') repeat('-',67)
+  ! 
 100 FORMAT(5x,'Gaussian Broadening: ',f10.6,' eV, ngauss=',i4)
 101 FORMAT(5x,'DOS =',f10.6,' states/spin/eV/Unit Cell at Ef=',f10.6,' eV')
 105 FORMAT(5x,'Omega( ',i3,' )=',f9.4,' eV   Re[Pi]=',f15.6,' meV Im[Pi]=',f15.6,' meV')

EPW/src/superconductivity_aniso.f90

@@ -1423,7 +1423,7 @@
                               degaussw, nkf1, nkf2, nkf3
     USE eliashbergcom, ONLY : nkfs, nbndfs, g2, ixkqf, ixqfs, nqfs, w0g, ekfs, ef0, dosef, wsph, &
                               wkfs, dwsph, a2f_iso, ixkff
-    USE constants_epw, ONLY : ryd2ev
+    USE constants_epw, ONLY : ryd2ev, eps2, zero, eps16
     USE io_global,     ONLY : ionode_id
     USE mp_global,     ONLY : inter_pool_comm, my_pool_id, npool
     USE mp_world,      ONLY : mpime
@@ -1599,23 +1599,25 @@
     IF ( ALLOCATED(a2f) )            DEALLOCATE( a2f )
     IF ( ALLOCATED(a2f_modeproj) )   DEALLOCATE( a2f_modeproj )
     !
-    nbink = int( 1.25d0 * maxval(lambda_k(:,:)) / 0.005d0 )
+    nbink = NINT( 1.1d0 * MAXVAL(lambda_k(:,:)) / eps2 ) + 1 
-    dbink = 1.25d0 * maxval(lambda_k(:,:)) / dble(nbink)
+    dbink = 1.1d0 * MAXVAL(lambda_k(:,:)) / DBLE(nbink) 
+    !
     IF ( .not. ALLOCATED(lambda_k_bin) ) ALLOCATE ( lambda_k_bin(nbink) )
-    lambda_k_bin(:) = 0.d0
+    lambda_k_bin(:) = zero
     !
     !SP : Should be initialized
     nbin = 0
-    dbin = 0.0_DP
+    dbin = zero
     !
     IF ( iverbosity == 2 ) THEN
-       nbin = int( 1.25d0 * maxval(lambda_max(:)) / 0.005d0 )
+      nbin = nint( 1.1d0 * MAXVAL(lambda_max(:)) / eps2 ) + 1
-       dbin = 1.25d0 * maxval(lambda_max(:)) / dble(nbin)
+      dbin = 1.1d0 * MAXVAL(lambda_max(:)) / dble(nbin)
-       IF ( .not. ALLOCATED(lambda_pairs) ) ALLOCATE ( lambda_pairs(nbin) )
+      IF ( .not. ALLOCATED(lambda_pairs) ) ALLOCATE ( lambda_pairs(nbin) )
-       lambda_pairs(:) = 0.d0
+      lambda_pairs(:) = zero
     ENDIF
     ! 
-    WRITE(stdout,'(5x,a13,f21.7,a18,f21.7)') 'lambda_max = ', maxval(lambda_max(:)), '   lambda_k_max = ', maxval(lambda_k(:,:))
+    WRITE(stdout,'(5x,a13,f21.7,a18,f21.7)') 'lambda_max = ', maxval(lambda_max(:)), & 
+                                        '   lambda_k_max = ', maxval(lambda_k(:,:))
     WRITE(stdout,'(a)') ' '
     !
     lambda_k(:,:) = 0.d0
@@ -1631,20 +1633,16 @@
                       CALL lambdar_aniso_ver1( ik, iq, ibnd, jbnd, 0.d0, lambda_eph )
                       lambda_k(ik,ibnd) = lambda_k(ik,ibnd) +  weight * lambda_eph
                       IF ( iverbosity == 2 ) THEN
-                         DO ibin = 1, nbin
+                        ibin = NINT( lambda_eph / dbin ) + 1
-                            sigma = 1.d0 * dbin
+                        weight =  w0g(ibnd,ik) * w0g(jbnd,ixkqf(ik,iq0))
-                            weight = w0gauss( ( lambda_eph - dble(ibin) * dbin ) / sigma, 0 ) / sigma
+                        lambda_pairs(ibin) = lambda_pairs(ibin) + weight
-                            lambda_pairs(ibin) = lambda_pairs(ibin) + weight
-                         ENDDO
                       ENDIF
                    ENDIF
                 ENDDO ! jbnd
              ENDDO ! iq
-             DO ibin = 1, nbink
+             ibin = NINT( lambda_k(ik,ibnd) / dbink ) + 1
-                sigma = 1.d0 * dbink
+             weight = w0g(ibnd,ik)
-                weight = w0gauss( ( lambda_k(ik,ibnd) - dble(ibin) * dbink ) / sigma, 0 ) / sigma
+             lambda_k_bin(ibin) = lambda_k_bin(ibin) + weight
-                lambda_k_bin(ibin) = lambda_k_bin(ibin) + weight
-             ENDDO
           ENDIF
        ENDDO ! ibnd
     ENDDO ! ik
@@ -1676,7 +1674,7 @@
       OPEN(unit = iufillambda, file = TRIM(prefix)//".lambda_k_pairs", form = 'formatted')
       WRITE(iufillambda,'(a12,a30)') '# lambda_nk','  \rho(lambda_nk) scaled to 1'
       DO ibin = 1, nbink
-        WRITE(iufillambda,'(2f21.7)') dbink*dble(ibin), lambda_k_bin(ibin)/maxval(lambda_k_bin(:))
+        WRITE(iufillambda,'(2f21.7)') dbink*dble(ibin), lambda_k_bin(ibin)/MAXVAL(lambda_k_bin(:))
       ENDDO
       CLOSE(iufillambda)
       !
@@ -1761,9 +1759,4 @@
     !
     END SUBROUTINE evaluate_a2f_lambda
     ! 
-
-
-
-
-    !
   END MODULE superconductivity_aniso

EPW/src/transport.f90

@@ -1,6 +1,6 @@
   !
   ! Copyright (C) 2010-2016 Samuel Ponce', Roxana Margine, Carla Verdi, Feliciano Giustino  
-  ! Copyright (C) 2016-2018 Samuel Ponce'
+  ! Copyright (C) 2016-2019 Samuel Ponce', Roxana Margine, Feliciano Giustino
   ! 
   ! This file is distributed under the terms of the GNU General Public         
   ! License. See the file `LICENSE' in the root directory of the               

EPW/src/transport_iter.f90

@@ -163,12 +163,17 @@
     !! Used for the averaging
     REAL(kind=DP) :: ekk2
     !! Use for averaging
-  
-    !
     REAL(kind=DP) :: xkf_tmp (3, nkqtotf)
     !! Temporary k-point coordinate (dummy variable)
     REAL(kind=DP) :: wkf_tmp(nkqtotf)
     !! Temporary k-weights (dummy variable)
+    REAL(kind=DP) :: dfnk
+    !! df/de
+    REAL(kind=DP) :: etemp
+    !! Temperature
+    REAL(KIND=DP), EXTERNAL :: w0gauss
+    !! The derivative of wgauss:  an approximation to the delta function
+    ! Gather all the k-point coordinate from all the pools
     ! 
     ! Gather all the k-point coordinate from all the pools
     xkf_all(:,:) = zero
@@ -236,7 +241,6 @@
         CALL kpmq_map( xkf_all(:, 2*ik-1 ), xqf (:, iq), +1, nkq_abs )
         s_BZtoIBZ_full(:,:,ind) = s_BZtoIBZ(:,:,nkq_abs)
         ixkqf_tr(ind) = BZtoIBZ(nkq_abs)
-        !print*,'ind iq ik ixkqf_tr ',ind, iq, ik, ixkqf_tr(ind), s_BZtoIBZ_full(1,1,ind)
       ENDDO
       ! 
     ENDIF
@@ -244,7 +248,6 @@
     ! First computes the SERTA solution as the first step of the IBTE
     F_SERTA(:,:,:,:) = zero
     tmp(:,:,:) = zero
-    !tmp2(:,:,:,:,:) = zero
     ! 
     DO ind=1, nind
       iq    = sparse_q( ind )
@@ -254,15 +257,7 @@
       itemp = sparse_t( ind )
       ! 
       tmp(ibnd, ik, itemp) = tmp(ibnd, ik, itemp)  + trans_prob(ind)
-      !tmp2(jbnd, ibnd, itemp, ik, iq)  = trans_prob(ind)
-  
-      !IF (ik==2 .and. ibnd ==2 .and. itemp ==2) print*,'ind tmp ', ind, tmp(ibnd, ik, itemp)
-  
-      !IF (ik==2) print*,ind, trans_prob(ind)
-      !print*,'ind iq ik ibnd jbnd itemp ',ind, iq, ik, ibnd, jbnd, itemp
-      !print*,'tmp ',tmp(ibnd, ik, itemp)
     ENDDO
-    !print*,'ind=10, iq==1, ik==2, ibnd=2, jbnd=2, itemp==1 ', trans_prob(10)
     ! 
     CALL mp_sum(tmp, world_comm)
     ! 
@@ -274,11 +269,11 @@
       DO ik = 1, nkqtotf/2
         ! 
         DO ibnd = 1, ibndmax-ibndmin+1
-          ekk = etf_all (ibndmin-1+ibnd, ik)
+          ekk = etf_all (ibnd, ik)
           n = 0
           tmp2 = 0.0_DP
           DO jbnd = 1, ibndmax-ibndmin+1
-            ekk2 = etf_all (ibndmin-1+jbnd, ik)
+            ekk2 = etf_all (jbnd, ik)
             IF ( ABS(ekk2-ekk) < eps6 ) THEN
               n = n + 1
               tmp2 =  tmp2 + tmp(ibnd,ik,itemp)
@@ -293,12 +288,15 @@
       ENDDO ! nkqtotf  
     ENDDO ! itemp
     ! 
-    !
+    DO itemp=1, nstemp
-    DO itemp=1, nstemp 
+      etemp = transp_temp(itemp)
       DO ik=1, nkqtotf/2
         DO ibnd=1, ibndmax-ibndmin+1
           IF ( ABS(tmp(ibnd, ik, itemp)) > eps160 ) THEN
-            F_SERTA(:, ibnd, ik, itemp) = vkk_all(:,ibnd,ik) / ( two * tmp(ibnd,ik,itemp) )  
+            ekk = etf_all (ibnd, ik) - ef0(itemp)
+            dfnk = w0gauss( ekk / etemp, -99 ) / etemp
+            F_SERTA(:, ibnd, ik, itemp) = dfnk * vkk_all(:,ibnd,ik) / ( two * tmp(ibnd,ik,itemp) )
+            !F_SERTA(:, ibnd, ik, itemp) =  vkk_all(:,ibnd,ik) / ( two * tmp(ibnd,ik,itemp) )
           ENDIF
         ENDDO
         !IF (itemp==2) print*,'ik ',ik, SUM(F_SERTA(:,:,ik,2)), SUM(vkk_all(:,:,ik))

FFTXlib/Makefile

@@ -55,12 +55,4 @@ TEST0:  test0.o libqefft.a
 clean :
 	- /bin/rm -f *.o *.a *.d *.i *~ *_tmp.f90 *.mod *.L 
 
-# .PHONY forces execution of a rule irrespective of the presence of an
-# updated file with the same name of the rule. In this way, the script 
-# that generates version.f90 always runs, updating the version if you 
-# execute "svn update". The update_version script takes care of not
-# changing the file if the svn version did not change
-
-.PHONY: all clean
-
 include make.depend

GUI/Makefile

@@ -3,8 +3,13 @@ sinclude ../make.inc
 # do nothing by default !!!
 default:
 
+clean:
+	- if test -d PWgui ; then ( cd PWgui; $(MAKE) clean ) ; fi
+	- if test -d QE-modes ; then ( cd QE-modes; $(MAKE) clean ) ; fi
+
 veryclean:
 	- if test -d Guib ; then ( cd Guib; $(MAKE) veryclean ) ; fi
 	- if test -d PWgui ; then ( cd PWgui; $(MAKE) distclean ) ; fi
 	- if test -d QE-modes ; then ( cd QE-modes; $(MAKE) veryclean ) ; fi
 
+distclean: veryclean

GUI/PWgui/INSTALL

@@ -12,7 +12,7 @@ The PWgui package comes in two flavors:
 
    (ii) SOURCE PACKAGE
 
-N.B.: for the usage of SVN version of PWgui see file INSTALL.svn
+N.B.: for the usage of repository version of PWgui see file INSTALL.repository
 
 ________________________________________________________________________
 

GUI/PWgui/INSTALL.repository

@@ -0,0 +1,25 @@
+
+ ==============================================================================
+        * * * INSTALLATION instructions for PWgui as obtained * * *
+        * * *              from the QE repository             * * *
+ ==============================================================================
+
+This INSTALL.repository file is located in GUI/PWgui/ directory. To
+make the PWgui functional do the following:
+
+Either:
+  * from the QE root directory call:  make gui
+Or:                                      
+  * or from the this directory (i.e. GUI/PWgui) call:  make init
+
+  * to run the PWgui program, type from this directory: ./pwgui
+
+BEWARE: 
+
+To run the "pwgui" you will need the required Tcl-related software.
+See the INSTALL file, for the software-requirements of the PWgui
+source-package.
+
+
+--
+Anton Kokalj (tone.kokalj@ijs.si), Fri Mar 01 2019

GUI/PWgui/INSTALL.svn

@@ -1,28 +0,0 @@
-
- ==============================================================================
-        * * * INSTALLATION instructions for PWgui as obtained * * *
-        * * *         from the QE SVN repository              * * *
- ==============================================================================
-
-This INSTALL.svn file is located in GUI/PWgui/ directory. To "install"
-the PWgui do the following:
-
-  (i)   from GUI/PWgui/ directory call:  make svninit
-                                         ^^^^^^^^^^^^
-  (ii)  define the PWGUI environmental variable (optional for versions >= 4.0),
-
-  (iii) add $PWGUI to your path, and
-
-  (iv)  to launch the PWgui program, type: pwgui
-
-BEWARE: 
-
-To run the "pwgui" you will need the required Tcl-related software.
-See the INSTALL file, for the software-requirements of the PWgui
-source-package.
-
-
-
-
---
-Anton Kokalj (tone.kokalj@ijs.si), Wed Jun 08 2011

GUI/PWgui/Makefile

@@ -68,6 +68,7 @@ clean:
 	-rm -f *~ */*~ */*/*~
 	-rm -f *.tgz 
 	-rm -f *.tar
+	-cd doc/pwdocs; $(MAKE) clean
 
 veryclean: 
 	$(MAKE) clean
@@ -79,7 +80,7 @@ distclean: veryclean
 	-cd lib/; rm -f *
 	cd $(PWGUI_VFS); $(MAKE) distclean	
 
-svninit:
+init:
 	-cd doc/pwdocs; $(MAKE)
 	-if test ! -d lib; then mkdir lib; fi
 	-cd lib/; rm -f Guib-*;

GUI/PWgui/VERSION

@@ -1 +1 @@
-svn
+6.4

GUI/PWgui/doc/pwdocs/Makefile

@@ -19,7 +19,7 @@ all: input_html make_user_guide
 
 
 links:
-	( cd $(TOPDIR); $(MAKE) doc )
+	- ( cd $(TOPDIR); $(MAKE) doc )
 	for file in $(LINK_FILES); do \
 		if test ! -f $$file; then ln -sf $(QE_DOC_DIR)/$$file . ; fi; \
 	done
@@ -44,19 +44,15 @@ make_user_guide: links
 	rm -rf user_guide/
 	cp -a $(QE_DOC_DIR)/user_guide .
 	cd user_guide/; \
-	for file in *.png; do \
-		convert $$file $${file%.png}.gif; \
-		rm -f $$file; \
-	done; \
 	for file in *.html; do \
 		cp $$file /tmp/$$file; \
-		cat /tmp/$$file | sed 's/\.png/\.gif/g' - | sed 's/ / /g' - > $$file; \
+		cat /tmp/$$file | sed 's/ / /g' - > $$file; \
 		rm -f /tmp/$$file; \
 	done
 
 
 clean: clean_links
-	-rm -f INPUT_*.html *~
+	-rm -f INPUT_*.html INPUT_*.txt *~
 	-rm -f *.tex *.aux *.log *.out *.toc *.gif *.pdf *.png
 	-rm -rf user_guide/	
 

GUI/PWgui/make.usage

@@ -8,9 +8,9 @@
 	If you donwloaded any of the *.tgz package, you do not need to 
 	call "make". See INSTALL file instead.
 
-* SVN-related target:
+* Repository-related target:
  
-	svninit ...   initialize the PWgui after it was SVN-downloaded
+	init ...   initialize the PWgui after it was downloaded from repository
 
 * Distribution-related targets:
 

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

@@ -0,0 +1,13 @@
+tracevar bz_sum w {
+    switch -glob -- [varvalue bz_sum] {
+        *tetrahedra* {
+            widget ngauss  disable
+            widget degauss disable
+        }
+        default {
+            widget ngauss  enable
+            widget degauss enable
+        }
+    }
+}
+varset bz_sum -value {}

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

@@ -45,6 +45,58 @@ directory containing the input data, i.e. the same as in pw.x
 }
 
 
+# ------------------------------------------------------------------------
+help bz_sum -helpfmt helpdoc -helptext {
+      <ul>
+<li> <em>Variable: </em><big><b>bz_sum</b></big>
+</li>
+<br><li> <em>Type: </em>CHARACTER</li>
+<br><li> <em>Default: </em>
+'smearing' if degauss in given in input 'smearing',
+                        options read from the xml data file otherwise.
+         </li>
+<br><li> <em>Description:</em>
+</li>
+<blockquote>
+<pre> Keyword selecting  the method for BZ summation. Available options are:
+            </pre>
+<dl style="margin-left: 1.5em;">
+<dt><tt><b>'smearing'</b> :</tt></dt>
+<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
+integration using gaussian smearing. In fact currently
+any string not related to tetrahedra defaults to smearing;
+            </pre></dd>
+</dl>
+<dl style="margin-left: 1.5em;">
+<dt><tt><b>'tetrahedra'</b> :</tt></dt>
+<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
+Tetrahedron method, Bloechl's version:
+P.E. Bloechl, "PRB 49, 16223 (1994)"
+Requires uniform grid of k-points, to be
+automatically generated in pw.x.
+            </pre></dd>
+</dl>
+<dl style="margin-left: 1.5em;">
+<dt><tt><b>'tetrahedra_lin'</b> :</tt></dt>
+<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
+Original linear tetrahedron method.
+To be used only as a reference;
+the optimized tetrahedron method is more efficient.
+            </pre></dd>
+</dl>
+<dl style="margin-left: 1.5em;">
+<dt><tt><b>'tetrahedra_opt'</b> :</tt></dt>
+<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
+Optimized tetrahedron method:
+see M. Kawamura, "PRB 89, 094515 (2014)".
+            </pre></dd>
+</dl>
+</blockquote>
+</ul>      
+      
+}
+
+
 # ------------------------------------------------------------------------
 help ngauss -helpfmt helpdoc -helptext {
       <ul>

GUI/PWgui/modules/dos/dos.tcl

@@ -24,22 +24,34 @@ module Dos\#auto -title "PWSCF GUI: module Dos.x" -script {
 	    
 	    separator -label "--- DOS ploting options ---"
 
-	    var ngauss {
+            var bz_sum {                
-		-label   "Type of gaussian broadening (ngauss):"
+                -label "Method for BZ summation (bz_sum):"
-		-widget  radiobox
+                -widget radiobox
-		-value   {0 1 -1 99}
+                -value {                    
-		-textvalue {
+                    'smearing' 
-		    "Simple Gaussian (default)"
+                    'tetrahedra' 
-		    "Methfessel-Paxton of order 1"
+                    'tetrahedra_lin' 
-		    "Marzari-Vanderbilt \"cold smearing\""
+                    'tetrahedra_opt'
-		    "Fermi-Dirac function"
+                }
-		}
+                -validate string
-	    }
+            }
 
-	    var degauss {
+            var ngauss {
-		-label     "Gaussian broadening \[in Ry\] (degauss):"
+                -label   "Type of gaussian broadening (ngauss):"
-		-validate  fortranreal
+                -widget  radiobox
-	    }
+                -value   {0 1 -1 99}
+                -textvalue {
+                    "Simple Gaussian (default)"
+                    "Methfessel-Paxton of order 1"
+                    "Marzari-Vanderbilt \"cold smearing\""
+                    "Fermi-Dirac function"
+                }
+            }
+            
+            var degauss {
+                -label     "Gaussian broadening \[in Ry\] (degauss):"
+                -validate  fortranreal
+            }        
 
 	    var DeltaE {
 		-label    "Resolution of PDOS plots \[in eV\] (DeltaE):"
@@ -59,6 +71,11 @@ module Dos\#auto -title "PWSCF GUI: module Dos.x" -script {
 	}
     }
 
+    # ----------------------------------------------------------------------
+    # take care of specialties
+    # ----------------------------------------------------------------------
+    source dos-event.tcl
+
     # ------------------------------------------------------------------------
     # source the HELP file
     # ------------------------------------------------------------------------

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

@@ -741,9 +741,7 @@ up calculations at q=0 (phonon wavevector) if the sum over
 the Brillouin Zone includes k=0 only. The gamma_gamma
 trick exploits symmetry and acoustic sum rule to reduce
 the number of linear response calculations to the strict
-minimum, as it is done in code phcg.x. This option MUST
+minimum, as it is done in code phcg.x.
-BE USED if a run with ph.x is to be followed by a run
-with d3.x for third-order terms calculation.
          </pre></blockquote>
 </ul>      
       
@@ -877,6 +875,32 @@ with offset determined by k1,k2,k3.
 }
 
 
+# ------------------------------------------------------------------------
+help read_dns_bare -helpfmt helpdoc -helptext {
+      <ul>
+<li> <em>Variable: </em><big><b>read_dns_bare</b></big>
+</li>
+<br><li> <em>Type: </em>LOGICAL</li>
+<br><li> <em>Default: </em> .false.
+         </li>
+<br><li> <em>Description:</em>
+</li>
+<blockquote><pre>
+If .true. the PH code tries to read three files in the DFPT+U
+calculation: dns_orth, dns_bare, d2ns_bare.
+dns_orth and dns_bare are the first-order variations of
+the occupation matrix, while d2ns_bare is the second-order
+variation of the occupation matrix. These matrices are
+computed only once during the DFPT+U calculation. However,
+their calculation (especially of d2ns_bare) is computationally
+expensive, this is why they are written to file and then can be
+read (e.g. for restart) in order to save time.
+         </pre></blockquote>
+</ul>      
+      
+}
+
+
 # ------------------------------------------------------------------------
 help start_irr -helpfmt helpdoc -helptext {
       <ul>

GUI/PWgui/modules/ph/ph.tcl

@@ -477,7 +477,16 @@ module PH\#auto -title "PWSCF GUI: module PH.x" -script {
 		    -label    "Number of iterations used in mixing of potential (nmix_ph):"
 		    -widget   spinint
 		    -fmt      %d
-		}	
+		}
+
+                separator -label "--- Miscellaneous ---"
+
+                var read_dns_bare {
+                    -label "For DFPT+U: read the dns_* files (read_dns_bare):"
+                    -widget    radiobox
+                    -textvalue { Yes No }	      
+                    -value     { .true. .false. }
+                }
 	    }	
 
 	    page q_k_points -name "q- and k-points" {

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

@@ -519,14 +519,13 @@ help output_format -helpfmt helpdoc -helptext {
 
 0  = format suitable for gnuplot   (1D)
 
-1  = format suitable for contour.x (2D)
+1  = obsolete format no longer supported
 
 2  = format suitable for plotrho   (2D)
 
 3  = format suitable for XCRYSDEN  (2D or user-supplied 3D region)
 
-4  = format suitable for gOpenMol  (3D)
+4  = obsolete format no longer supported
-     (formatted: convert to unformatted *.plt)
 
 5  = format suitable for XCRYSDEN  (3D, using entire FFT grid)
 
@@ -765,12 +764,12 @@ rho(i,j,k) = rho( x0 + e1 * (i-1)/nx
   are ignored, the entire FFT grid is written in the
   XCRYSDEN format - works for any crystal axis (VERY FAST)
 
-- If "e1", "e2", "e3", "x0" are present, and "e1", "e2", "e3" are parallel
+- If "e1", "e2", "e3", "x0" are present,
-  to xyz and parallel to crystal axis, a subset of the
+  and "e1", "e2", "e3" are parallel to xyz
-  FFT grid that approximately covers the parallelepiped
+  and parallel to crystal axis, a subset of the FFT
-  defined by "e1", "e2", "e3", "x0", is written (presently only
+  grid that approximately covers the parallelepiped
-  if "output_format" = 4, i.e. gopenmol format) - works only
+  defined by "e1", "e2", "e3", "x0", is
-  if the crystal axis are parallel to xyz
+  written - untested, might be obsolete
 
 - Otherwise, the required 3D grid is generated from the
   Fourier components (may be VERY slow)

GUI/PWgui/modules/pp/pp.tcl

@@ -189,13 +189,11 @@ module PP\#auto -title "PWSCF GUI: module PP.x" -script {
 		    "XCRYSDEN's XSF format (2D or 3D)" 
 		    "XCRYSDEN's XSF format (whole unit cell) (3D)"
 		    "format suitable for gnuplot (1D)"
-		    "format suitable for contour.x (2D)"
 		    "format suitable for plotrho (2D)"
-		    "format suitable for gOpenMol (3D)"
 		    "Gaussian cube-file format (3D)"
 		    "format suitable for gnuplot (2D)"
 		}
-		-value     { 3 5 0 1 2 4 6 7 }
+		-value     { 3 5 0 2 6 7 }
 		-widget    optionmenu
 	    }
 	    var interpolation { 

GUI/PWgui/modules/pw/commands.tcl

@@ -539,6 +539,7 @@ proc ::pwscf::pwReadFilter {moduleObj channel} {
 		    {'martyna-tuckerman' 'm-t' 'mt'}
 		}
 		vdw_corr {
+		    {'grimme-d3' 'Grimme-D3' 'DFT-D3' 'dft-d3'}
 		    {'grimme-d2' 'Grimme-D2' 'DFT-D' 'dft-d'}
 		    {'ts-vdw' 'TS', 'ts', ''ts-vdW', 'tkatchenko-scheffler'}
 		    {'xdm''XDM'}

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

@@ -357,21 +357,18 @@ tracevar xdm w {
 }
 
 tracevar vdw_corr w {
-    groupwidget dftdG disable
+    groupwidget dftdG  disable
-    groupwidget xdmG  disable 
+    groupwidget dftd3G disable
-    groupwidget tsG   disable
+    groupwidget xdmG   disable 
+    groupwidget tsG    disable
     
     if { [varvalue vdw_corr] == "'grimme-d2'" } {
 	groupwidget dftdG enable 
-	groupwidget xdmG  disable 
+    } elseif { [varvalue vdw_corr] == "'grimme-d3'" } {
-	groupwidget tsG   disable 
+	groupwidget dftd3G enable 
     } elseif { [varvalue vdw_corr] == "'xdm'" } {
-	groupwidget dftdG disable 
 	groupwidget xdmG  enable
-	groupwidget tsG   disable 
     } elseif { [varvalue vdw_corr] == "'ts-vdw'" } {
-	groupwidget dftdG disable 
-	groupwidget xdmG  disable
 	groupwidget tsG   enable
     }
 }

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

@@ -171,10 +171,11 @@ This flag controls the way wavefunctions are stored to disk :
         The resulting format is portable to a different number
         of processor, or different kind of parallelization
 
-.FALSE. do not collect wavefunctions, leave them in temporary
+.FALSE. OBSOLETE - NO LONGER IMPLEMENTED
+        do not collect wavefunctions, leave them in temporary
         local files (one per processor). The resulting format
         is readable only on the same number of processors and
-        with the same knd of paralleliztio used to write it.
+        with the same kind of parallelization used to write it.
 
 Note that this flag has no effect on reading, only on writing.
          </pre></blockquote>
@@ -314,7 +315,7 @@ This directory specifies where to store files generated by
 each processor (*.wfc{N}, *.igk{N}, etc.). Useful for
 machines without a parallel file system: set "wfcdir" to
 a local file system, while "outdir" should be a parallel
-or networkfile system, visible to all processors. Beware:
+or network file system, visible to all processors. Beware:
 in order to restart from interrupted runs, or to perform
 further calculations using the produced data files, you
 may need to copy files to "outdir". Works only for pw.x.
@@ -715,7 +716,7 @@ help gate -helpfmt helpdoc -helptext {
 </li>
 <blockquote><pre>
 In the case of charged cells ("tot_charge" .ne. 0) setting gate = .TRUE.
-represents the counter charge (i.e. -tot_charge) not by a homogenous
+represents the counter charge (i.e. -tot_charge) not by a homogeneous
 background charge but with a charged plate, which is placed at "zgate"
 (see below). Details of the gate potential can be found in
 T. Brumme, M. Calandra, F. Mauri; "PRB 89, 245406 (2014)".
@@ -743,8 +744,9 @@ help ibrav -helpfmt helpdoc -helptext {
 <br><li> <em>Description:</em>
 </li>
 <blockquote><pre>
-  Bravais-lattice index. If ibrav /= 0, specify EITHER
+  Bravais-lattice index. Optional only if space_group is set.
-  [ "celldm"(1)-"celldm"(6) ] OR [ "A", "B", "C", "cosAB", "cosAC", "cosBC" ]
+  If ibrav /= 0, specify EITHER [ "celldm"(1)-"celldm"(6) ]
+  OR [ "A", "B", "C", "cosAB", "cosAC", "cosBC" ]
   but NOT both. The lattice parameter "alat" is set to
   alat = celldm(1) (in a.u.) or alat = A (in Angstrom);
   see below for the other parameters.
@@ -804,6 +806,10 @@ ibrav      structure                   celldm(2)-celldm(6)
       v1 = (a/2, b/2,0),  v2 = (-a/2,b/2,0),  v3 = (0,0,c)
  -9          as 9, alternate description
       v1 = (a/2,-b/2,0),  v2 = (a/2, b/2,0),  v3 = (0,0,c)
+ 91          Orthorhombic one-face base-centered A-type
+                                             celldm(2)=b/a
+                                             celldm(3)=c/a
+      v1 = (a, 0, 0),  v2 = (0,b/2,-c/2),  v3 = (0,b/2,c/2)
 
  10          Orthorhombic face-centered      celldm(2)=b/a
                                              celldm(3)=c/a
@@ -825,12 +831,20 @@ ibrav      structure                   celldm(2)-celldm(6)
       where beta is the angle between axis a and c
 
  13          Monoclinic base-centered        celldm(2)=b/a
-                                             celldm(3)=c/a,
+             (unique axis c)                 celldm(3)=c/a,
-                                             celldm(4)=cos(ab)
+                                             celldm(4)=cos(gamma)
-      v1 = (  a/2,         0,                -c/2),
+      v1 = (  a/2,         0,          -c/2),
-      v2 = (b*cos(gamma), b*sin(gamma), 0),
+      v2 = (b*cos(gamma), b*sin(gamma), 0  ),
-      v3 = (  a/2,         0,                  c/2),
+      v3 = (  a/2,         0,           c/2),
-      where gamma is the angle between axis a and b
+      where gamma=angle between axis a and b projected on xy plane
+
+-13          Monoclinic base-centered        celldm(2)=b/a
+             (unique axis b)                 celldm(3)=c/a,
+                                             celldm(5)=cos(beta)
+      v1 = (  a/2,      -b/2,             0),
+      v2 = (  a/2,       b/2,             0),
+      v3 = (c*cos(beta),   0,   c*sin(beta)),
+      where beta=angle between axis a and c projected on xz plane
 
  14          Triclinic                       celldm(2)= b/a,
                                              celldm(3)= c/a,
@@ -1312,13 +1326,16 @@ help use_all_frac -helpfmt helpdoc -helptext {
 <br><li> <em>Description:</em>
 </li>
 <blockquote><pre>
-if (.TRUE.) do not discard symmetry operations with an
+if (.FALSE.) force real-space FFT grids to be commensurate with
-associated fractionary translation that does not send the
+fractionary translations of non-symmorphic symmetry operations,
-real-space FFT grid into itself. These operations are
+if present (e.g.: if a fractional translation (0,0,c/4) exists,
-incompatible with real-space symmetrization but not with the
+the FFT dimension along the c axis must be multiple of 4).
-new G-space symmetrization. BEWARE: do not use for phonons
+if (.TRUE.) do not impose any constraints to FFT grids, even in
-and for hybrid functionals! Both still use symmetrization
+the presence of non-symmorphic symmetry operations.
-in real space.
+BEWARE: use_all_frac=.TRUE. may lead to wrong results for
+hybrid functionals and phonon calculations. Both cases use
+symmetrization in real space that works for non-symmorphic
+operations only if the real-space FFT grids are commensurate.
          </pre></blockquote>
 </ul>      
       
@@ -1800,6 +1817,28 @@ In QE =&lt; 5.0.2 it defaulted to nqx1=nqx2=nqx3=1.
 }
 
 
+# ------------------------------------------------------------------------
+help localization_thr -helpfmt helpdoc -helptext {
+      <ul>
+<li> <em>Variable: </em><big><b>localization_thr</b></big>
+</li>
+<br><li> <em>Type: </em>REAL</li>
+<br><li> <em>Default: </em> 0.0
+         </li>
+<br><li> <em>Description:</em>
+</li>
+<blockquote><pre>
+Overlap threshold over which the exchange integral over a pair of localized orbitals
+is included in the evaluation of EXX operator. Any value greater than 0.0 triggers
+the SCDM localization and the evaluation on EXX using the localized orbitals.
+Very small value of the threshold should yield the same result as the default EXX
+evaluation
+         </pre></blockquote>
+</ul>      
+      
+}
+
+
 # ------------------------------------------------------------------------
 help lda_plus_u -helpfmt helpdoc -helptext {
       <ul>
@@ -1904,7 +1943,7 @@ help Hubbard_alpha -helpfmt helpdoc -helptext {
 <blockquote><pre>
 Hubbard_alpha(i) is the perturbation (on atom i, in eV)
 used to compute U with the linear-response method of
-Cococcioni and de Gironcoli, "PRB 71, 35105 (2005)"
+Cococcioni and de Gironcoli, "PRB 71, 035105 (2005)"
 (only for "lda_plus_u_kind"=0)
          </pre></blockquote>
 </ul>      
@@ -1925,7 +1964,7 @@ help Hubbard_beta -helpfmt helpdoc -helptext {
 <blockquote><pre>
 Hubbard_beta(i) is the perturbation (on atom i, in eV)
 used to compute J0 with the linear-response method of
-Cococcioni and de Gironcoli, "PRB 71, 35105 (2005)"
+Cococcioni and de Gironcoli, "PRB 71, 035105 (2005)"
 (only for "lda_plus_u_kind"=0). See also
 "PRB 84, 115108 (2011)".
          </pre></blockquote>
@@ -2121,6 +2160,25 @@ For noncollinear calculations only.
 }
 
 
+# ------------------------------------------------------------------------
+help lforcet -helpfmt helpdoc -helptext {
+      <ul>
+<li> <em>Variable: </em><big><b>lforcet</b></big>
+</li>
+<br><li> <em>Type: </em>LOGICAL</li>
+<br><li> <em>Description:</em>
+</li>
+<blockquote><pre>
+When starting a non collinear calculation using an existing density
+file from a collinear lsda calculation assumes previous density points in
+<i>z</i> direction and rotates it in the direction described by "angle1" and
+"angle2" variables for atomic type 1
+         </pre></blockquote>
+</ul>      
+      
+}
+
+
 # ------------------------------------------------------------------------
 help constrained_magnetization -helpfmt helpdoc -helptext {
       <ul>
@@ -2361,7 +2419,7 @@ NB:
 
    - Components of the total stress; sigma_xy, sigma_yz,
      sigma_zz, sigma_zy, and sigma_zx are meaningless
-     bacause ESM stress routines calculate only
+     because ESM stress routines calculate only
      components of stress; sigma_xx, sigma_xy, sigma_yx,
      and sigma_yy.
 
@@ -2372,6 +2430,33 @@ NB:
 See "esm_bc", "esm_efield", "esm_w", "esm_nfit".
             </pre></dd>
 </dl>
+<dl style="margin-left: 1.5em;">
+<dt><tt><b>'2D'</b> :</tt></dt>
+<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
+        Truncation of the Coulomb interaction in the z direction
+        for structures periodic in the x-y plane. Total energy,
+        forces and stresses are computed in a two-dimensional framework.
+        Linear-response calculations () done on top of a self-consistent
+        calculation with this flag will automatically be performed in
+        the 2D framework as well. Please refer to:
+        Sohier, T., Calandra, M., &amp; Mauri, F. (2017), Density functional
+        perturbation theory for gated two-dimensional heterostructures:
+        Theoretical developments and application to flexural phonons in graphene.
+        Physical Review B, 96(7), 75448. "https://doi.org/10.1103/PhysRevB.96.075448"
+NB:
+           - The length of the unit-cell along the z direction should
+             be larger than twice the thickness of the 2D material
+             (including electrons). A reasonable estimate for a
+             layer's thickness could be the interlayer distance in the
+             corresponding layered bulk material. Otherwise,
+             the atomic thickness + 10 bohr should be a safe estimate.
+             There is also a lower limit of 20 bohr imposed by the cutoff
+             radius used to read pseudopotentials (see read_pseudo.f90 in Modules).
+
+           - As for ESM above, only in-plane stresses make sense and one
+             should use cell_dofree='2Dxy' in a vc-relax calculation.
+            </pre></dd>
+</dl>
 </blockquote>
 </ul>      
       
@@ -2521,7 +2606,8 @@ help vdw_corr -helpfmt helpdoc -helptext {
 <br><li> <em>Default: </em> 'none'
          </li>
 <br><li> <em>See: </em>
-london_s6, london_rcut, london_c6, london_rvdw, ts_vdw_econv_thr, ts_vdw_isolated, xdm_a1, xdm_a2
+london_s6, london_rcut, london_c6, london_rvdw,
+dftd3_version, dftd3_threebody, ts_vdw_econv_thr, ts_vdw_isolated, xdm_a1, xdm_a2
          </li>
 <br><li> <em>Description:</em>
 </li>
@@ -2532,17 +2618,25 @@ Type of Van der Waals correction. Allowed values:
 <dl style="margin-left: 1.5em;">
 <dt><tt><b>'grimme-d2'</b>, <b>'Grimme-D2'</b>, <b>'DFT-D'</b>, <b>'dft-d'</b> :</tt></dt>
 <dd><pre style="margin-top: 0em; margin-bottom: -1em;">
-Semiempirical Grimme's DFT-D2.
+Semiempirical Grimme's DFT-D2. Optional variables:
-Optional variables: "london_s6", "london_rcut", "london_c6", "london_rvdw",
+"london_s6", "london_rcut", "london_c6", "london_rvdw"
 S. Grimme, J. Comp. Chem. 27, 1787 (2006), "doi:10.1002/jcc.20495"
 V. Barone et al., J. Comp. Chem. 30, 934 (2009), "doi:10.1002/jcc.21112"
             </pre></dd>
 </dl>
 <dl style="margin-left: 1.5em;">
+<dt><tt><b>'grimme-d3'</b>, <b>'Grimme-D3'</b>, <b>'DFT-D3'</b>, <b>'dft-d3'</b> :</tt></dt>
+<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
+Semiempirical Grimme's DFT-D3. Optional variables:
+"dftd3_version", "dftd3_threebody"
+S. Grimme et al, J. Chem. Phys 132, 154104 (2010), "doi:10.1002/jcc.20495"
+            </pre></dd>
+</dl>
+<dl style="margin-left: 1.5em;">
 <dt><tt><b>'TS'</b>, <b>'ts'</b>, <b>'ts-vdw'</b>, <b>'ts-vdW'</b>, <b>'tkatchenko-scheffler'</b> :</tt></dt>
 <dd><pre style="margin-top: 0em; margin-bottom: -1em;">
 Tkatchenko-Scheffler dispersion corrections with first-principle derived
-C6 coefficients (implemented in CP only).
+C6 coefficients.
 Optional variables: "ts_vdw_econv_thr", "ts_vdw_isolated"
 See A. Tkatchenko and M. Scheffler, "PRL 102, 073005 (2009)".
             </pre></dd>
@@ -2659,6 +2753,50 @@ cutoff radius (a.u.) for dispersion interactions
 }
 
 
+# ------------------------------------------------------------------------
+help dftd3_version -helpfmt helpdoc -helptext {
+      <ul>
+<li> <em>Variable: </em><big><b>dftd3_version</b></big>
+</li>
+<br><li> <em>Type: </em>integer</li>
+<br><li> <em>Default: </em> 3
+         </li>
+<br><li> <em>Description:</em>
+</li>
+<blockquote><pre>
+Version of Grimme implementation of Grimme-D3:
+   Version=2 is the original Grimme-D2 parametrization
+   Version=3 is Grimme-D3 (zero damping)
+   Version=4 is Grimme-D3 (BJ damping)
+   Version=5 is Grimme-D3M (zero damping)
+   Version=6 is Grimme-D3M (BJ damping)
+NOTE: not all functionals are parametrized.
+         </pre></blockquote>
+</ul>      
+      
+}
+
+
+# ------------------------------------------------------------------------
+help dftd3_threebody -helpfmt helpdoc -helptext {
+      <ul>
+<li> <em>Variable: </em><big><b>dftd3_threebody</b></big>
+</li>
+<br><li> <em>Type: </em>LOGICAL</li>
+<br><li> <em>Default: </em> TRUE
+         </li>
+<br><li> <em>Description:</em>
+</li>
+<blockquote><pre>
+Turn three-body terms in Grimme-D3 on. If .false. two-body contributions
+only are computed, using two-body parameters of Grimme-D3.
+If dftd3_version=2, three-body contribution is always disabled.
+         </pre></blockquote>
+</ul>      
+      
+}
+
+
 # ------------------------------------------------------------------------
 help ts_vdw_econv_thr -helpfmt helpdoc -helptext {
       <ul>
@@ -2725,10 +2863,9 @@ help xdm_a1 -helpfmt helpdoc -helptext {
 <br><li> <em>Description:</em>
 </li>
 <blockquote><pre>
-Damping function parameter a1 (adimensional). This value should change
+Damping function parameter a1 (adimensional). It is NOT necessary to give
-with the exchange-correlation functional. The default corresponds to
+a value if the functional is one of B86bPBE, PW86PBE, PBE, BLYP. For functionals
-PW86PBE.
+in this list, the coefficients are given in:
-For other functionals, see:
    "http://schooner.chem.dal.ca/wiki/XDM"
    A. Otero de la Roza, E. R. Johnson, J. Chem. Phys. 138, 204109 (2013),
    "doi:10.1063/1.4705760"
@@ -2749,10 +2886,9 @@ help xdm_a2 -helpfmt helpdoc -helptext {
 <br><li> <em>Description:</em>
 </li>
 <blockquote><pre>
-Damping function parameter a2 (angstrom). This value should change
+Damping function parameter a2 (angstrom). It is NOT necessary to give
-with the exchange-correlation functional. The default corresponds to
+a value if the functional is one of B86bPBE, PW86PBE, PBE, BLYP. For functionals
-PW86PBE.
+in this list, the coefficients are given in:
-For other functionals, see:
    "http://schooner.chem.dal.ca/wiki/XDM"
    A. Otero de la Roza, E. R. Johnson, J. Chem. Phys. 138, 204109 (2013),
    "doi:10.1063/1.4705760"
@@ -2778,7 +2914,8 @@ in the International Tables of Crystallography A (ITA).
 This allows to give in input only the inequivalent atomic
 positions. The positions of all the symmetry equivalent atoms
 are calculated by the code. Used only when the atomic positions
-are of type crystal_sg.
+are of type crystal_sg. See also "uniqueb",
+"origin_choice", "rhombohedral"
          </pre></blockquote>
 </ul>      
       
@@ -3521,11 +3658,32 @@ help tqr -helpfmt helpdoc -helptext {
 <br><li> <em>Description:</em>
 </li>
 <blockquote><pre>
-If .true., use the real-space algorithm for augmentation
+If .true., use a real-space algorithm for augmentation
-charges in ultrasoft pseudopotentials.
+charges of ultrasoft pseudopotentials and PAWsets.
-Must faster execution of ultrasoft-related calculations,
+Faster but numerically less accurate than the default
-but numerically less accurate than the default algorithm.
+G-space algorithm. Use with care and after testing!
-Use with care and after testing!
+         </pre></blockquote>
+</ul>      
+      
+}
+
+
+# ------------------------------------------------------------------------
+help real_space -helpfmt helpdoc -helptext {
+      <ul>
+<li> <em>Variable: </em><big><b>real_space</b></big>
+</li>
+<br><li> <em>Type: </em>LOGICAL</li>
+<br><li> <em>Default: </em> .FALSE.
+         </li>
+<br><li> <em>Description:</em>
+</li>
+<blockquote><pre>
+If .true., exploit real-space localization to compute
+matrix elements for nonlocal projectors. Faster and in
+principle better scaling than the default G-space algorithm,
+but numerically less accurate, may lead to some loss of
+translational invariance. Use with care and after testing!
          </pre></blockquote>
 </ul>      
       
@@ -4287,6 +4445,11 @@ Select which of the cell parameters should be moved:
             </pre></dd>
 </dl>
 <dl style="margin-left: 1.5em;">
+<dt><tt><b>'ibrav'</b> :</tt></dt>
+<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> all axis and angles are moved, but the lattice but be representable with the initial ibrav choice
+            </pre></dd>
+</dl>
+<dl style="margin-left: 1.5em;">
 <dt><tt><b>'x'</b> :</tt></dt>
 <dd><pre style="margin-top: 0em; margin-bottom: -1em;"> only the x component of axis 1 (v1_x) is moved
             </pre></dd>
@@ -4341,6 +4504,21 @@ Select which of the cell parameters should be moved:
 <dd><pre style="margin-top: 0em; margin-bottom: -1em;"> as above, keeping the area in xy plane fixed
             </pre></dd>
 </dl>
+<dl style="margin-left: 1.5em;">
+<dt><tt><b>'epitaxial_ab'</b> :</tt></dt>
+<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> fix axis 1 and 2 while allowing axis 3 to move
+            </pre></dd>
+</dl>
+<dl style="margin-left: 1.5em;">
+<dt><tt><b>'epitaxial_ac'</b> :</tt></dt>
+<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> fix axis 1 and 3 while allowing axis 2 to move
+            </pre></dd>
+</dl>
+<dl style="margin-left: 1.5em;">
+<dt><tt><b>'epitaxial_bc'</b> :</tt></dt>
+<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> fix axis 2 and 3 while allowing axis 1 to move
+            </pre></dd>
+</dl>
 <pre>
 BEWARE: if axis are not orthogonal, some of these options do not
         work (symmetry is broken). If you are not happy with them,

GUI/PWgui/pwgui

@@ -5,10 +5,9 @@
 # ----------------------------------------------------------------------
 #  Anton Kokalj
 #  Jozef Stefan Institute, Ljubljana, Slovenia
-#  INFM DEMOCRITOS National Simulation Center, Trieste, Italy
 #  Email: Tone.Kokalj@ijs.si
 # ======================================================================
-#  Copyright (c) 2003--2004 Anton Kokalj
+#  Copyright (c) 2003--2019 Anton Kokalj
 # ======================================================================
 #
 #

GUI/PWgui/pwgui.tcl

@@ -4,10 +4,9 @@
 # ----------------------------------------------------------------------
 #  Anton Kokalj
 #  Jozef Stefan Institute, Ljubljana, Slovenia
-#  INFM DEMOCRITOS National Simulation Center, Trieste, Italy
 #  Email: Tone.Kokalj@ijs.si
 # ======================================================================
-#  Copyright (c) 2003--2004 Anton Kokalj
+#  Copyright (c) 2003--2019 Anton Kokalj
 # ======================================================================
 #
 #
@@ -34,11 +33,10 @@ if { [info exists env(PWGUI)] } {
 	# we arrive here, if we are using SVN version of code
 	if { [file isdirectory [file join $env(PWGUI) .. Guib]] } {
 	    puts "   "
-	    puts "   It seems you are using SVN version of PWgui/Quantum-Espresso."
+	    puts "   It seems you are using a repository QE version of PWgui."
 	    puts "   "
-	    puts "   For the SVN version you need to do the following:"
+	    puts "   You need to initialize PWgui first."
-	    puts "      * cd into GUI/PWgui directory, and"
+	    puts "   Use \"make gui\" from the QE root directory."
-	    puts "      * execute: make svninit"
 	    puts "   "
 	    exit
 	}

GUI/PWgui/src/pwscf.itcl

@@ -108,10 +108,12 @@ $gui addModule module ld "LD1.X" [file join $env(PWGUI) modules atomic atomic.tc
 # ------------------------------------------------------------------------
 # help Files
 # ------------------------------------------------------------------------
-#$gui addHelp help usersguide "User's Guide for Quantum-ESPRESSO" [file join $env(PWGUI) doc pwdocs users-guide users-guide.html]
-$gui addHelp help usersguide "User's Guide for Quantum-ESPRESSO" [file join $env(PWGUI) doc pwdocs user_guide user_guide.html] word
 
-$gui addHelp separator
+set user_guide_html [file join $env(PWGUI) doc pwdocs user_guide user_guide.html]
+if { [file exists $user_guide_html] } {
+    $gui addHelp help usersguide "User's Guide for Quantum-ESPRESSO" $user_guide_html word
+    $gui addHelp separator
+}
 
 $gui addHelp help pw           "PW.X Input Syntax"  [file join $env(PWGUI) doc pwdocs INPUT_PW.html] none
 $gui addHelp help neb       "NEB.DAT Input Syntax"  [file join $env(PWGUI) doc pwdocs INPUT_NEB.html] none

GUI/QE-modes/Doc/Makefile

@@ -1,7 +1,7 @@
 LATEX      = pdflatex
 LATEX2HTML = latex2html
 
-VERSION = svn
+VERSION = 6.4
 
 PDFS = user_guide.pdf
 AUXS = $(PDFS:.pdf=.aux)

GUI/QE-modes/Doc/user_guide.tex

@@ -1,6 +1,6 @@
 \documentclass[12pt,a4paper]{article}
 
-\def\version{6.2}
+\def\version{6.4}
 
 \def\qe{{\sc Quantum ESPRESSO}}
 \sloppy

GUI/QE-modes/Makefile

@@ -1,5 +1,5 @@
 TOPDIR   = $(shell cd ../..; pwd)
-VERSION  = svn
+VERSION  = 6.4
 GEN_MODE = $(TOPDIR)/dev-tools/gen-emacs-mode
 LATEX    = pdflatex
 
@@ -98,7 +98,6 @@ doc:
 	cd Doc; $(MAKE)
 
 clean:
-	- rm -f qe-modes/$(ELISP_FILES)	
 	- cd Doc; $(MAKE) clean
 
 veryclean: clean

GUI/QE-modes/qe-modes/cp-mode.el

@@ -0,0 +1,237 @@
+;; cp-mode.el
+;;
+;; Copyright (C) 2016 Quantum ESPRESSO group
+;; This file is distributed under the terms of the
+;; GNU General Public License. See the file `License'
+;; in the root directory of the present distribution,
+;; or http://www.gnu.org/copyleft/gpl.txt .
+;;
+;; Author: Anton Kokalj (tone.kokalj at ijs.si)
+;;
+;; Acknowledgments:
+;;
+;; The implementation of qe-modes package was made possible by several
+;; useful and helpful resources that are gratefully acknowledged, in
+;; particular: "Mode Tutorial" of Scott Andrew Borton
+;; (https://www.emacswiki.org/emacs/ModeTutorial, for indentation
+;; code), "Derived Mode" and "Sample Mode" pages
+;; (https://www.emacswiki.org/emacs/DerivedMode,
+;; https://www.emacswiki.org/emacs/SampleMode) as well as the very
+;; useful resources of Xah Lee
+;; (http://ergoemacs.org/emacs/elisp_syntax_coloring.html).  Last but
+;; not the least Sebastijan Peljhan is acknowledged for his work on
+;; `xsf-mode' that inspired the idea of writing the qe-modes.
+
+
+;; This file is not part of GNU Emacs.
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; This program is free software; you can redistribute it and/or modify
+;; it under the terms of the GNU General Public License as published by
+;; the Free Software Foundation; either version 2, or (at your option)
+;; any later version.
+;;
+;; This lisp script is distributed in the hope that it will be useful,
+;; but WITHOUT ANY WARRANTY; without even the implied warranty of
+;; MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+;;
+;; Permission is granted to distribute copies of this lisp script
+;; provided the copyright notice and this permission are preserved in
+;; all copies.
+;;
+;; You should have received a copy of the GNU General Public License
+;; along with this program; if not, you can either send email to this
+;; program's maintainer or write to: The Free Software Foundation,
+;; Inc.; 675 Massachusetts Avenue; Cambridge, MA 02139, USA.
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+
+;; send bug reports to the author (tone.kokalj at ijs.si)
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+
+
+;;; Commentary:
+
+;; This is the `cp-mode', a major mode for composing the Quantum ESPRESSO
+;; QE-cp.x input files. For the installation and usage, see the
+;; user_guide.pdf in the Doc/ subdirectory of the original package
+;; (quick installation instructions are also available in the README
+;; file of the original package).
+
+;;; Code:
+
+(require 'font-lock)
+(require 'regexp-opt)
+
+(defvar cp-mode-hook nil)
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; basic variables
+
+;; cp's supercards (if any)
+(defvar cp-open-supercards   (list ))
+(defvar cp-closed-supercards (list ))
+  
+;; cp's namelists
+(defvar cp-namelists (list "&CELL" "&CONTROL" "&ELECTRONS" "&IONS" "&PRESS_AI" "&SYSTEM" "&WANNIER" ))
+(defvar qe-end-namelist (list "&END" "/"))
+
+;; cp's variables
+(defvar cp-vars (list "A" "abisur" "abivol" "adapt" "ampre" "amprp" "assume_isolated" "B" "C" "calculation" "calwf" "cell_damping" "cell_dofree" "cell_dynamics" "cell_factor" "cell_parameters" "cell_temperature" "cell_velocities" "celldm" "conv_thr" "cosAB" "cosAC" "cosBC" "degauss" "disk_io" "dt" "dthr" "ecfixed" "ecutrho" "ecutwfc" "efield" "efx0" "efx1" "efy0" "efy1" "efz0" "efz1" "ekin_conv_thr" "ekincw" "electron_damping" "electron_dynamics" "electron_maxstep" "electron_temperature" "electron_velocities" "emass" "emass_cutoff" "epol" "etot_conv_thr" "exx_dis_cutoff" "exx_fraction" "exx_me_rcut_pair" "exx_me_rcut_self" "exx_neigh" "exx_poisson_eps" "exx_ps_rcut_pair" "exx_ps_rcut_self" "fnhscl" "fnosee" "fnoseh" "fnosep" "forc_conv_thr" "grease" "greash" "greasp" "Hubbard_U" "ibrav" "iesr" "input_dft" "ion_damping" "ion_dynamics" "ion_nstepe" "ion_positions" "ion_radius" "ion_temperature" "ion_velocities" "iprint" "isave" "lambda_cold" "lda_plus_u" "london_rcut" "london_s6" "max_seconds" "maxiter" "maxwfdt" "memory" "n_inner" "nat" "nbnd" "ndega" "ndr" "ndw" "nhgrp" "nhpcl" "nhptyp" "ninter_cold_restart" "nit" "niter_cg_restart" "nr1" "nr1b" "nr1s" "nr2" "nr2b" "nr2s" "nr3" "nr3b" "nr3s" "nsd" "nspin" "nstep" "nsteps" "ntyp" "nwf" "occupations" "ortho_eps" "ortho_max" "ortho_para" "orthogonalization" "outdir" "P_ext" "P_fin" "P_in" "passop" "prefix" "press" "pseudo_dir" "pvar" "q2sigma" "qcutz" "remove_rigid_rot" "restart_mode" "rho_thr" "saverho" "smearing" "startingwfc" "Surf_t" "sw_len" "tabps" "tcg" "tefield" "temph" "tempw" "title" "tolp" "tolw" "tot_charge" "tot_magnetization" "tprnfor" "tranp" "ts_vdw" "ts_vdw_econv_thr" "ts_vdw_isolated" "tstress" "vdw_corr" "verbosity" "wf_efield" "wf_friction" "wf_q" "wf_switch" "wfdt" "wffort" "wfsd" "wmass" "writev" ))
+
+;; cp's cards & keywords
+(defvar cp-cards (list "ATOMIC_FORCES" "ATOMIC_POSITIONS" "ATOMIC_SPECIES" "ATOMIC_VELOCITIES" "AUTOPILOT" "CELL_PARAMETERS" "CONSTRAINTS" "OCCUPATIONS" "PLOT_WANNIER" "REF_CELL_PARAMETERS" ))
+
+;; cp's flags
+(defvar cp-flags (list "a.u" "alat" "angstrom" "bohr" "crystal" ))
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; derived variables
+  
+(defvar cp-open-supercards-regexp   (regexp-opt cp-open-supercards   'symbols)) ; may not exists
+(defvar cp-closed-supercards-regexp (regexp-opt cp-closed-supercards 'symbols)) ; may not exists
+
+(defvar cp-cards-regexp (regexp-opt
+			    (append cp-cards cp-open-supercards) 'symbols))
+(defvar cp-flags-regexp (regexp-opt cp-flags 'symbols))
+
+(defvar cp-namelist-face (cons (regexp-opt (append cp-namelists qe-end-namelist) 'symbols) font-lock-function-name-face))
+(defvar cp-variable-face (cons (regexp-opt cp-vars 'symbols) font-lock-variable-name-face))
+
+;; logical values as constants
+(defvar qe-logic-face (cons (regexp-opt (list ".t." ".true." ".f." ".false.")) font-lock-constant-face))
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; regexp for indentation
+(defvar cp-decr-indent-fold-t-re (concat "^[ \t]*" (regexp-opt qe-end-namelist t)))
+(defvar cp-decr-indent-re        (concat "^[ \t]*" (regexp-opt
+						       (append cp-cards cp-open-supercards cp-closed-supercards) t)))
+;;
+(defvar cp-deindent-fold-t-re    (concat "^[ \t]*" (regexp-opt qe-end-namelist t)))
+;;
+(defvar cp-indent-fold-t-re      (concat "^[ \t]*" (regexp-opt cp-namelists t)))
+(defvar cp-indent-re             (concat "^[ \t]*" (regexp-opt cp-cards     t)))
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; supercards, cards and flags are case sensitive -- here are the corresponding matchers
+
+(defun cp-closed-supercards-matcher (limit)
+  (let ((case-fold-search nil))
+    (re-search-forward cp-closed-supercards-regexp limit 'no-error)))
+
+(defun cp-cards-matcher (limit)
+  (let ((case-fold-search nil))
+    (re-search-forward cp-cards-regexp limit 'no-error)))
+
+(defun cp-flags-matcher (limit)
+  (let ((case-fold-search nil))
+    (re-search-forward cp-flags-regexp limit 'no-error)))
+
+
+(font-lock-add-keywords 'cp-mode (list
+				     cp-namelist-face 
+				     cp-variable-face
+				     qe-logic-face
+				     '("," . font-lock-builtin-face)
+				     '("(" . font-lock-builtin-face)
+				     '(")" . font-lock-builtin-face)
+				     ))
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; register the keywords
+
+(font-lock-add-keywords 'cp-mode '(
+				      (cp-closed-supercards-matcher 1 font-lock-preprocessor-face t)
+				      (cp-cards-matcher 1 font-lock-keyword-face t)
+				      (cp-flags-matcher 1 font-lock-type-face    t)
+				      ))
+
+;;(defvar cp-keywords '(cp-namelist-face cp-variable-face))
+(defvar cp-keywords '(((list "") . font-lock-constant-face)))
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; define the sytnax of strings
+
+(defvar cp-mode-syntax-table
+  (let ((table (make-syntax-table)))
+    (modify-syntax-entry ?\' "\"'"  table)
+    (modify-syntax-entry ?\" "\"\"" table)
+    table)
+  "Syntax table in use in `cp-mode' buffers.")
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; code for auto-indenting
+
+(defvar qe-indent 3)
+(defun cp-indent-line ()
+  "Indent current line according to cp input syntax."
+  (interactive)
+  (beginning-of-line)
+  (if (bobp)
+      (indent-line-to 0)		   ; First line indented to column 0
+    (let ((not-indented t) cur-indent)
+      (if (or (looking-at cp-decr-indent-fold-t-re)
+	      (let ((case-fold-search nil)) (looking-at cp-decr-indent-re))) ; If the line we are looking at is the end of a block, then decrease the indentation
+	  (progn
+	    (save-excursion
+	      (forward-line -1)
+	      (setq cur-indent (- (current-indentation) qe-indent)))
+	    (if (< cur-indent 0) ; We can't indent past the left margin
+		(setq cur-indent 0)))
+	(save-excursion
+	  (while  not-indented ; Iterate backwards until we find an indentation hint
+	    (forward-line -1)
+	    (if (looking-at cp-deindent-fold-t-re) ; This hint indicates that we need to indent at the level of the "/" token
+		(progn
+		  (setq cur-indent (current-indentation))
+		  (setq not-indented nil))
+	      (if (or (looking-at cp-indent-fold-t-re)
+		      (let ((case-fold-search nil)) (looking-at cp-indent-re))) ; This hint indicates that we need to indent an extra level
+		  (progn
+		    (setq cur-indent (+ (current-indentation) qe-indent)) ; Do the actual indenting
+		    (setq not-indented nil))
+		(if (bobp)
+		    (setq not-indented nil)))))))
+      (if cur-indent
+	  (indent-line-to cur-indent)
+	(indent-line-to 0))))) ; If we didn't see an indentation hint, then allow no indentation
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; define the cp-mode as derived-mode
+
+(define-derived-mode cp-mode prog-mode 
+  "QE-cp.x"  
+  "Major mode for editing Qunatum-ESPRESSO input files (QE-cp.x mode)"  
+  (setq font-lock-defaults '((cp-keywords) nil t))
+  (set (make-local-variable 'indent-line-function) 'cp-indent-line)
+  
+  ;; define the syntax of comments
+  (setq comment-start "!")
+  (setq comment-end "")
+  (modify-syntax-entry ?!  "< b" cp-mode-syntax-table)
+  (modify-syntax-entry ?\n "> b" cp-mode-syntax-table)
+  (modify-syntax-entry ?=  " " cp-mode-syntax-table) ;; treat "=" non symbol constituent
+  ;; end
+  )
+
+;; free memory
+
+(setq cp-namelists nil)
+(setq cp-vars nil)
+(setq cp-cards nil)
+(setq cp-flags nil)
+(setq cp-open-supercards   nil)
+(setq cp-closed-supercards nil)
+
+
+(require 'qe-funcs)
+
+(provide 'cp-mode)
+

GUI/QE-modes/qe-modes/ld1-mode.el

@@ -0,0 +1,237 @@
+;; ld1-mode.el
+;;
+;; Copyright (C) 2016 Quantum ESPRESSO group
+;; This file is distributed under the terms of the
+;; GNU General Public License. See the file `License'
+;; in the root directory of the present distribution,
+;; or http://www.gnu.org/copyleft/gpl.txt .
+;;
+;; Author: Anton Kokalj (tone.kokalj at ijs.si)
+;;
+;; Acknowledgments:
+;;
+;; The implementation of qe-modes package was made possible by several
+;; useful and helpful resources that are gratefully acknowledged, in
+;; particular: "Mode Tutorial" of Scott Andrew Borton
+;; (https://www.emacswiki.org/emacs/ModeTutorial, for indentation
+;; code), "Derived Mode" and "Sample Mode" pages
+;; (https://www.emacswiki.org/emacs/DerivedMode,
+;; https://www.emacswiki.org/emacs/SampleMode) as well as the very
+;; useful resources of Xah Lee
+;; (http://ergoemacs.org/emacs/elisp_syntax_coloring.html).  Last but
+;; not the least Sebastijan Peljhan is acknowledged for his work on
+;; `xsf-mode' that inspired the idea of writing the qe-modes.
+
+
+;; This file is not part of GNU Emacs.
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; This program is free software; you can redistribute it and/or modify
+;; it under the terms of the GNU General Public License as published by
+;; the Free Software Foundation; either version 2, or (at your option)
+;; any later version.
+;;
+;; This lisp script is distributed in the hope that it will be useful,
+;; but WITHOUT ANY WARRANTY; without even the implied warranty of
+;; MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+;;
+;; Permission is granted to distribute copies of this lisp script
+;; provided the copyright notice and this permission are preserved in
+;; all copies.
+;;
+;; You should have received a copy of the GNU General Public License
+;; along with this program; if not, you can either send email to this
+;; program's maintainer or write to: The Free Software Foundation,
+;; Inc.; 675 Massachusetts Avenue; Cambridge, MA 02139, USA.
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+
+;; send bug reports to the author (tone.kokalj at ijs.si)
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+
+
+;;; Commentary:
+
+;; This is the `ld1-mode', a major mode for composing the Quantum ESPRESSO
+;; QE-ld1.x (atomic) input files. For the installation and usage, see the
+;; user_guide.pdf in the Doc/ subdirectory of the original package
+;; (quick installation instructions are also available in the README
+;; file of the original package).
+
+;;; Code:
+
+(require 'font-lock)
+(require 'regexp-opt)
+
+(defvar ld1-mode-hook nil)
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; basic variables
+
+;; ld1's supercards (if any)
+(defvar ld1-open-supercards   (list ))
+(defvar ld1-closed-supercards (list ))
+  
+;; ld1's namelists
+(defvar ld1-namelists (list "&INPUT" "&INPUTP" "&TEST" ))
+(defvar qe-end-namelist (list "&END" "/"))
+
+;; ld1's variables
+(defvar ld1-vars (list "atom" "author" "beta" "cau_fact" "config" "configts" "decut" "deld" "dft" "dx" "ecutmax" "ecutmin" "emaxld" "eminld" "file_beta" "file_charge" "file_chi" "file_core" "file_pseudo" "file_pseudopw" "file_qvan" "file_recon" "file_screen" "file_wfcaegen" "file_wfcncgen" "file_wfcusgen" "frozen_core" "isic" "iswitch" "latt" "lgipaw_reconstruction" "lloc" "lpaw" "lsave_wfc" "lsd" "lsdts" "lsmall" "max_out_wfc" "nconf" "new_core_ps" "nlcc" "nld" "noscf" "prefix" "pseudotype" "rcloc" "rcore" "rcutv" "rel" "rel_dist" "relpert" "rho0" "rlderiv" "rm" "rmatch_augfun" "rmatch_augfun_nc" "rmax" "rpwe" "rytoev_fact" "title" "tm" "tr2" "use_paw_as_gipaw" "vdw" "verbosity" "which_augfun" "write_coulomb" "xmin" "zed" "zval" ))
+
+;; ld1's cards & keywords
+(defvar ld1-cards (list "__NO-CARDS" ))
+
+;; ld1's flags
+(defvar ld1-flags (list ))
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; derived variables
+  
+(defvar ld1-open-supercards-regexp   (regexp-opt ld1-open-supercards   'symbols)) ; may not exists
+(defvar ld1-closed-supercards-regexp (regexp-opt ld1-closed-supercards 'symbols)) ; may not exists
+
+(defvar ld1-cards-regexp (regexp-opt
+			    (append ld1-cards ld1-open-supercards) 'symbols))
+(defvar ld1-flags-regexp (regexp-opt ld1-flags 'symbols))
+
+(defvar ld1-namelist-face (cons (regexp-opt (append ld1-namelists qe-end-namelist) 'symbols) font-lock-function-name-face))
+(defvar ld1-variable-face (cons (regexp-opt ld1-vars 'symbols) font-lock-variable-name-face))
+
+;; logical values as constants
+(defvar qe-logic-face (cons (regexp-opt (list ".t." ".true." ".f." ".false.")) font-lock-constant-face))
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; regexp for indentation
+(defvar ld1-decr-indent-fold-t-re (concat "^[ \t]*" (regexp-opt qe-end-namelist t)))
+(defvar ld1-decr-indent-re        (concat "^[ \t]*" (regexp-opt
+						       (append ld1-cards ld1-open-supercards ld1-closed-supercards) t)))
+;;
+(defvar ld1-deindent-fold-t-re    (concat "^[ \t]*" (regexp-opt qe-end-namelist t)))
+;;
+(defvar ld1-indent-fold-t-re      (concat "^[ \t]*" (regexp-opt ld1-namelists t)))
+(defvar ld1-indent-re             (concat "^[ \t]*" (regexp-opt ld1-cards     t)))
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; supercards, cards and flags are case sensitive -- here are the corresponding matchers
+
+(defun ld1-closed-supercards-matcher (limit)
+  (let ((case-fold-search nil))
+    (re-search-forward ld1-closed-supercards-regexp limit 'no-error)))
+
+(defun ld1-cards-matcher (limit)
+  (let ((case-fold-search nil))
+    (re-search-forward ld1-cards-regexp limit 'no-error)))
+
+(defun ld1-flags-matcher (limit)
+  (let ((case-fold-search nil))
+    (re-search-forward ld1-flags-regexp limit 'no-error)))
+
+
+(font-lock-add-keywords 'ld1-mode (list
+				     ld1-namelist-face 
+				     ld1-variable-face
+				     qe-logic-face
+				     '("," . font-lock-builtin-face)
+				     '("(" . font-lock-builtin-face)
+				     '(")" . font-lock-builtin-face)
+				     ))
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; register the keywords
+
+(font-lock-add-keywords 'ld1-mode '(
+				      (ld1-closed-supercards-matcher 1 font-lock-preprocessor-face t)
+				      (ld1-cards-matcher 1 font-lock-keyword-face t)
+				      (ld1-flags-matcher 1 font-lock-type-face    t)
+				      ))
+
+;;(defvar ld1-keywords '(ld1-namelist-face ld1-variable-face))
+(defvar ld1-keywords '(((list "") . font-lock-constant-face)))
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; define the sytnax of strings
+
+(defvar ld1-mode-syntax-table
+  (let ((table (make-syntax-table)))
+    (modify-syntax-entry ?\' "\"'"  table)
+    (modify-syntax-entry ?\" "\"\"" table)
+    table)
+  "Syntax table in use in `ld1-mode' buffers.")
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; code for auto-indenting
+
+(defvar qe-indent 3)
+(defun ld1-indent-line ()
+  "Indent current line according to ld1 input syntax."
+  (interactive)
+  (beginning-of-line)
+  (if (bobp)
+      (indent-line-to 0)		   ; First line indented to column 0
+    (let ((not-indented t) cur-indent)
+      (if (or (looking-at ld1-decr-indent-fold-t-re)
+	      (let ((case-fold-search nil)) (looking-at ld1-decr-indent-re))) ; If the line we are looking at is the end of a block, then decrease the indentation
+	  (progn
+	    (save-excursion
+	      (forward-line -1)
+	      (setq cur-indent (- (current-indentation) qe-indent)))
+	    (if (< cur-indent 0) ; We can't indent past the left margin
+		(setq cur-indent 0)))
+	(save-excursion
+	  (while  not-indented ; Iterate backwards until we find an indentation hint
+	    (forward-line -1)
+	    (if (looking-at ld1-deindent-fold-t-re) ; This hint indicates that we need to indent at the level of the "/" token
+		(progn
+		  (setq cur-indent (current-indentation))
+		  (setq not-indented nil))
+	      (if (or (looking-at ld1-indent-fold-t-re)
+		      (let ((case-fold-search nil)) (looking-at ld1-indent-re))) ; This hint indicates that we need to indent an extra level
+		  (progn
+		    (setq cur-indent (+ (current-indentation) qe-indent)) ; Do the actual indenting
+		    (setq not-indented nil))
+		(if (bobp)
+		    (setq not-indented nil)))))))
+      (if cur-indent
+	  (indent-line-to cur-indent)
+	(indent-line-to 0))))) ; If we didn't see an indentation hint, then allow no indentation
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; define the ld1-mode as derived-mode
+
+(define-derived-mode ld1-mode prog-mode 
+  "QE-ld1.x (atomic)"  
+  "Major mode for editing Qunatum-ESPRESSO input files (QE-ld1.x (atomic) mode)"  
+  (setq font-lock-defaults '((ld1-keywords) nil t))
+  (set (make-local-variable 'indent-line-function) 'ld1-indent-line)
+  
+  ;; define the syntax of comments
+  (setq comment-start "!")
+  (setq comment-end "")
+  (modify-syntax-entry ?!  "< b" ld1-mode-syntax-table)
+  (modify-syntax-entry ?\n "> b" ld1-mode-syntax-table)
+  (modify-syntax-entry ?=  " " ld1-mode-syntax-table) ;; treat "=" non symbol constituent
+  ;; end
+  )
+
+;; free memory
+
+(setq ld1-namelists nil)
+(setq ld1-vars nil)
+(setq ld1-cards nil)
+(setq ld1-flags nil)
+(setq ld1-open-supercards   nil)
+(setq ld1-closed-supercards nil)
+
+
+(require 'qe-funcs)
+
+(provide 'ld1-mode)
+

GUI/QE-modes/qe-modes/neb-mode.el

@@ -0,0 +1,237 @@
+;; neb-mode.el
+;;
+;; Copyright (C) 2016 Quantum ESPRESSO group
+;; This file is distributed under the terms of the
+;; GNU General Public License. See the file `License'
+;; in the root directory of the present distribution,
+;; or http://www.gnu.org/copyleft/gpl.txt .
+;;
+;; Author: Anton Kokalj (tone.kokalj at ijs.si)
+;;
+;; Acknowledgments:
+;;
+;; The implementation of qe-modes package was made possible by several
+;; useful and helpful resources that are gratefully acknowledged, in
+;; particular: "Mode Tutorial" of Scott Andrew Borton
+;; (https://www.emacswiki.org/emacs/ModeTutorial, for indentation
+;; code), "Derived Mode" and "Sample Mode" pages
+;; (https://www.emacswiki.org/emacs/DerivedMode,
+;; https://www.emacswiki.org/emacs/SampleMode) as well as the very
+;; useful resources of Xah Lee
+;; (http://ergoemacs.org/emacs/elisp_syntax_coloring.html).  Last but
+;; not the least Sebastijan Peljhan is acknowledged for his work on
+;; `xsf-mode' that inspired the idea of writing the qe-modes.
+
+
+;; This file is not part of GNU Emacs.
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; This program is free software; you can redistribute it and/or modify
+;; it under the terms of the GNU General Public License as published by
+;; the Free Software Foundation; either version 2, or (at your option)
+;; any later version.
+;;
+;; This lisp script is distributed in the hope that it will be useful,
+;; but WITHOUT ANY WARRANTY; without even the implied warranty of
+;; MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+;;
+;; Permission is granted to distribute copies of this lisp script
+;; provided the copyright notice and this permission are preserved in
+;; all copies.
+;;
+;; You should have received a copy of the GNU General Public License
+;; along with this program; if not, you can either send email to this
+;; program's maintainer or write to: The Free Software Foundation,
+;; Inc.; 675 Massachusetts Avenue; Cambridge, MA 02139, USA.
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+
+;; send bug reports to the author (tone.kokalj at ijs.si)
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+
+
+;;; Commentary:
+
+;; This is the `neb-mode', a major mode for composing the Quantum ESPRESSO
+;; QE-neb.x input files. For the installation and usage, see the
+;; user_guide.pdf in the Doc/ subdirectory of the original package
+;; (quick installation instructions are also available in the README
+;; file of the original package).
+
+;;; Code:
+
+(require 'font-lock)
+(require 'regexp-opt)
+
+(defvar neb-mode-hook nil)
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; basic variables
+
+;; neb's supercards (if any)
+(defvar neb-open-supercards   (list "FIRST_IMAGE" "INTERMEDIATE_IMAGE" "LAST_IMAGE" ))
+(defvar neb-closed-supercards (list "BEGIN" "BEGIN_ENGINE_INPUT" "BEGIN_PATH_INPUT" "BEGIN_POSITIONS" "END" "END_ENGINE_INPUT" "END_PATH_INPUT" "END_POSITIONS" ))
+  
+;; neb's namelists
+(defvar neb-namelists (list "&CELL" "&CONTROL" "&ELECTRONS" "&IONS" "&PATH" "&SYSTEM" ))
+(defvar qe-end-namelist (list "&END" "/"))
+
+;; neb's variables
+(defvar neb-vars (list "A" "adaptive_thr" "angle1" "angle2" "assume_isolated" "B" "bfgs_ndim" "block" "block_1" "block_2" "block_height" "C" "calculation" "cell_dofree" "cell_dynamics" "cell_factor" "celldm" "CI_scheme" "constrained_magnetization" "conv_thr" "conv_thr_init" "conv_thr_multi" "cosAB" "cosAC" "cosBC" "degauss" "delta_t" "dftd3_threebody" "dftd3_version" "diago_cg_maxiter" "diago_david_ndim" "diago_full_acc" "diago_thr_init" "diagonalization" "dipfield" "disk_io" "ds" "dt" "eamp" "ecfixed" "ecutfock" "ecutrho" "ecutvcut" "ecutwfc" "edir" "efield" "efield_cart" "efield_phase" "electron_maxstep" "emaxpos" "eopreg" "esm_bc" "esm_efield" "esm_nfit" "esm_w" "etot_conv_thr" "exx_fraction" "exxdiv_treatment" "fcp_mu" "fcp_tot_charge_first" "fcp_tot_charge_last" "first_last_opt" "fixed_magnetization" "forc_conv_thr" "force_symmorphic" "gate" "gdir" "Hubbard_alpha" "Hubbard_beta" "Hubbard_J" "Hubbard_J0" "Hubbard_U" "ibrav" "input_dft" "ion_dynamics" "ion_positions" "ion_temperature" "iprint" "k_max" "k_min" "lambda" "lberry" "lda_plus_u" "lda_plus_u_kind" "lelfield" "lfcpopt" "lforcet" "lkpoint_dir" "localization_thr" "london" "london_c6" "london_rcut" "london_rvdw" "london_s6" "lorbm" "lspinorb" "max_seconds" "minimum_image" "mixing_beta" "mixing_fixed_ns" "mixing_mode" "mixing_ndim" "nat" "nberrycyc" "nbnd" "no_t_rev" "noinv" "noncolin" "nosym" "nosym_evc" "nppstr" "nqx1" "nqx2" "nqx3" "nr1" "nr1s" "nr2" "nr2s" "nr3" "nr3s" "nraise" "nspin" "nstep" "nstep_path" "ntyp" "num_of_images" "occupations" "one_atom_occupations" "opt_scheme" "origin_choice" "ortho_para" "outdir" "path_thr" "pot_extrapolation" "prefix" "press" "press_conv_thr" "pseudo_dir" "q2sigma" "qcutz" "real_space" "refold_pos" "relaxz" "remove_rigid_rot" "report" "restart_mode" "rhombohedral" "scf_must_converge" "screening_parameter" "smearing" "space_group" "starting_charge" "starting_magnetization" "starting_ns_eigenvalue" "starting_spin_angle" "startingpot" "startingwfc" "string_method" "tefield" "temp_req" "tempw" "title" "tolp" "tot_charge" "tot_magnetization" "tprnfor" "tqr" "trust_radius_ini" "trust_radius_max" "trust_radius_min" "ts_vdw_econv_thr" "ts_vdw_isolated" "tstress" "U_projection_type" "uniqueb" "upscale" "use_all_frac" "use_freezing" "use_masses" "vdw_corr" "verbosity" "w_1" "w_2" "wf_collect" "wfc_extrapolation" "wfcdir" "wmass" "x_gamma_extrapolation" "xdm" "xdm_a1" "xdm_a2" "zgate" ))
+
+;; neb's cards & keywords
+(defvar neb-cards (list "ATOMIC_FORCES" "ATOMIC_POSITIONS" "ATOMIC_SPECIES" "CELL_PARAMETERS" "CLIMBING_IMAGES" "CONSTRAINTS" "K_POINTS" "OCCUPATIONS" ))
+
+;; neb's flags
+(defvar neb-flags (list "alat" "angstrom" "automatic" "bohr" "crystal" "crystal_b" "crystal_c" "crystal_sg" "gamma" "tpiba" "tpiba_b" "tpiba_c" ))
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; derived variables
+  
+(defvar neb-open-supercards-regexp   (regexp-opt neb-open-supercards   'symbols)) ; may not exists
+(defvar neb-closed-supercards-regexp (regexp-opt neb-closed-supercards 'symbols)) ; may not exists
+
+(defvar neb-cards-regexp (regexp-opt
+			    (append neb-cards neb-open-supercards) 'symbols))
+(defvar neb-flags-regexp (regexp-opt neb-flags 'symbols))
+
+(defvar neb-namelist-face (cons (regexp-opt (append neb-namelists qe-end-namelist) 'symbols) font-lock-function-name-face))
+(defvar neb-variable-face (cons (regexp-opt neb-vars 'symbols) font-lock-variable-name-face))
+
+;; logical values as constants
+(defvar qe-logic-face (cons (regexp-opt (list ".t." ".true." ".f." ".false.")) font-lock-constant-face))
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; regexp for indentation
+(defvar neb-decr-indent-fold-t-re (concat "^[ \t]*" (regexp-opt qe-end-namelist t)))
+(defvar neb-decr-indent-re        (concat "^[ \t]*" (regexp-opt
+						       (append neb-cards neb-open-supercards neb-closed-supercards) t)))
+;;
+(defvar neb-deindent-fold-t-re    (concat "^[ \t]*" (regexp-opt qe-end-namelist t)))
+;;
+(defvar neb-indent-fold-t-re      (concat "^[ \t]*" (regexp-opt neb-namelists t)))
+(defvar neb-indent-re             (concat "^[ \t]*" (regexp-opt neb-cards     t)))
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; supercards, cards and flags are case sensitive -- here are the corresponding matchers
+
+(defun neb-closed-supercards-matcher (limit)
+  (let ((case-fold-search nil))
+    (re-search-forward neb-closed-supercards-regexp limit 'no-error)))
+
+(defun neb-cards-matcher (limit)
+  (let ((case-fold-search nil))
+    (re-search-forward neb-cards-regexp limit 'no-error)))
+
+(defun neb-flags-matcher (limit)
+  (let ((case-fold-search nil))
+    (re-search-forward neb-flags-regexp limit 'no-error)))
+
+
+(font-lock-add-keywords 'neb-mode (list
+				     neb-namelist-face 
+				     neb-variable-face
+				     qe-logic-face
+				     '("," . font-lock-builtin-face)
+				     '("(" . font-lock-builtin-face)
+				     '(")" . font-lock-builtin-face)
+				     ))
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; register the keywords
+
+(font-lock-add-keywords 'neb-mode '(
+				      (neb-closed-supercards-matcher 1 font-lock-preprocessor-face t)
+				      (neb-cards-matcher 1 font-lock-keyword-face t)
+				      (neb-flags-matcher 1 font-lock-type-face    t)
+				      ))
+
+;;(defvar neb-keywords '(neb-namelist-face neb-variable-face))
+(defvar neb-keywords '(((list "") . font-lock-constant-face)))
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; define the sytnax of strings
+
+(defvar neb-mode-syntax-table
+  (let ((table (make-syntax-table)))
+    (modify-syntax-entry ?\' "\"'"  table)
+    (modify-syntax-entry ?\" "\"\"" table)
+    table)
+  "Syntax table in use in `neb-mode' buffers.")
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; code for auto-indenting
+
+(defvar qe-indent 3)
+(defun neb-indent-line ()
+  "Indent current line according to neb input syntax."
+  (interactive)
+  (beginning-of-line)
+  (if (bobp)
+      (indent-line-to 0)		   ; First line indented to column 0
+    (let ((not-indented t) cur-indent)
+      (if (or (looking-at neb-decr-indent-fold-t-re)
+	      (let ((case-fold-search nil)) (looking-at neb-decr-indent-re))) ; If the line we are looking at is the end of a block, then decrease the indentation
+	  (progn
+	    (save-excursion
+	      (forward-line -1)
+	      (setq cur-indent (- (current-indentation) qe-indent)))
+	    (if (< cur-indent 0) ; We can't indent past the left margin
+		(setq cur-indent 0)))
+	(save-excursion
+	  (while  not-indented ; Iterate backwards until we find an indentation hint
+	    (forward-line -1)
+	    (if (looking-at neb-deindent-fold-t-re) ; This hint indicates that we need to indent at the level of the "/" token
+		(progn
+		  (setq cur-indent (current-indentation))
+		  (setq not-indented nil))
+	      (if (or (looking-at neb-indent-fold-t-re)
+		      (let ((case-fold-search nil)) (looking-at neb-indent-re))) ; This hint indicates that we need to indent an extra level
+		  (progn
+		    (setq cur-indent (+ (current-indentation) qe-indent)) ; Do the actual indenting
+		    (setq not-indented nil))
+		(if (bobp)
+		    (setq not-indented nil)))))))
+      (if cur-indent
+	  (indent-line-to cur-indent)
+	(indent-line-to 0))))) ; If we didn't see an indentation hint, then allow no indentation
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; define the neb-mode as derived-mode
+
+(define-derived-mode neb-mode prog-mode 
+  "QE-neb.x"  
+  "Major mode for editing Qunatum-ESPRESSO input files (QE-neb.x mode)"  
+  (setq font-lock-defaults '((neb-keywords) nil t))
+  (set (make-local-variable 'indent-line-function) 'neb-indent-line)
+  
+  ;; define the syntax of comments
+  (setq comment-start "!")
+  (setq comment-end "")
+  (modify-syntax-entry ?!  "< b" neb-mode-syntax-table)
+  (modify-syntax-entry ?\n "> b" neb-mode-syntax-table)
+  (modify-syntax-entry ?=  " " neb-mode-syntax-table) ;; treat "=" non symbol constituent
+  ;; end
+  )
+
+;; free memory
+
+(setq neb-namelists nil)
+(setq neb-vars nil)
+(setq neb-cards nil)
+(setq neb-flags nil)
+(setq neb-open-supercards   nil)
+(setq neb-closed-supercards nil)
+
+
+(require 'qe-funcs)
+
+(provide 'neb-mode)
+

GUI/QE-modes/qe-modes/ph-mode.el

@@ -0,0 +1,237 @@
+;; ph-mode.el
+;;
+;; Copyright (C) 2016 Quantum ESPRESSO group
+;; This file is distributed under the terms of the
+;; GNU General Public License. See the file `License'
+;; in the root directory of the present distribution,
+;; or http://www.gnu.org/copyleft/gpl.txt .
+;;
+;; Author: Anton Kokalj (tone.kokalj at ijs.si)
+;;
+;; Acknowledgments:
+;;
+;; The implementation of qe-modes package was made possible by several
+;; useful and helpful resources that are gratefully acknowledged, in
+;; particular: "Mode Tutorial" of Scott Andrew Borton
+;; (https://www.emacswiki.org/emacs/ModeTutorial, for indentation
+;; code), "Derived Mode" and "Sample Mode" pages
+;; (https://www.emacswiki.org/emacs/DerivedMode,
+;; https://www.emacswiki.org/emacs/SampleMode) as well as the very
+;; useful resources of Xah Lee
+;; (http://ergoemacs.org/emacs/elisp_syntax_coloring.html).  Last but
+;; not the least Sebastijan Peljhan is acknowledged for his work on
+;; `xsf-mode' that inspired the idea of writing the qe-modes.
+
+
+;; This file is not part of GNU Emacs.
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; This program is free software; you can redistribute it and/or modify
+;; it under the terms of the GNU General Public License as published by
+;; the Free Software Foundation; either version 2, or (at your option)
+;; any later version.
+;;
+;; This lisp script is distributed in the hope that it will be useful,
+;; but WITHOUT ANY WARRANTY; without even the implied warranty of
+;; MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+;;
+;; Permission is granted to distribute copies of this lisp script
+;; provided the copyright notice and this permission are preserved in
+;; all copies.
+;;
+;; You should have received a copy of the GNU General Public License
+;; along with this program; if not, you can either send email to this
+;; program's maintainer or write to: The Free Software Foundation,
+;; Inc.; 675 Massachusetts Avenue; Cambridge, MA 02139, USA.
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+
+;; send bug reports to the author (tone.kokalj at ijs.si)
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+
+
+;;; Commentary:
+
+;; This is the `ph-mode', a major mode for composing the Quantum ESPRESSO
+;; QE-ph.x input files. For the installation and usage, see the
+;; user_guide.pdf in the Doc/ subdirectory of the original package
+;; (quick installation instructions are also available in the README
+;; file of the original package).
+
+;;; Code:
+
+(require 'font-lock)
+(require 'regexp-opt)
+
+(defvar ph-mode-hook nil)
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; basic variables
+
+;; ph's supercards (if any)
+(defvar ph-open-supercards   (list ))
+(defvar ph-closed-supercards (list ))
+  
+;; ph's namelists
+(defvar ph-namelists (list "&INPUTPH" ))
+(defvar qe-end-namelist (list "&END" "/"))
+
+;; ph's variables
+(defvar ph-vars (list "alpha_mix" "amass" "asr" "dek" "drho_star" "dvscf_star" "electron_phonon" "elop" "epsil" "eth_ns" "eth_rps" "fildrho" "fildvscf" "fildyn" "fpol" "k1" "k2" "k3" "last_irr" "last_q" "ldiag" "ldisp" "lnoloc" "low_directory_check" "lqdir" "lraman" "lrpa" "lshift_q" "max_seconds" "modenum" "nat_todo" "niter_ph" "nk1" "nk2" "nk3" "nmix_ph" "nogg" "nq1" "nq2" "nq3" "only_init" "outdir" "prefix" "q2d" "q_in_band_form" "qplot" "read_dns_bare" "recover" "reduce_io" "search_sym" "start_irr" "start_q" "tr2_ph" "trans" "verbosity" "zeu" "zue" ))
+
+;; ph's cards & keywords
+(defvar ph-cards (list "__NO-CARDS" ))
+
+;; ph's flags
+(defvar ph-flags (list ))
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; derived variables
+  
+(defvar ph-open-supercards-regexp   (regexp-opt ph-open-supercards   'symbols)) ; may not exists
+(defvar ph-closed-supercards-regexp (regexp-opt ph-closed-supercards 'symbols)) ; may not exists
+
+(defvar ph-cards-regexp (regexp-opt
+			    (append ph-cards ph-open-supercards) 'symbols))
+(defvar ph-flags-regexp (regexp-opt ph-flags 'symbols))
+
+(defvar ph-namelist-face (cons (regexp-opt (append ph-namelists qe-end-namelist) 'symbols) font-lock-function-name-face))
+(defvar ph-variable-face (cons (regexp-opt ph-vars 'symbols) font-lock-variable-name-face))
+
+;; logical values as constants
+(defvar qe-logic-face (cons (regexp-opt (list ".t." ".true." ".f." ".false.")) font-lock-constant-face))
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; regexp for indentation
+(defvar ph-decr-indent-fold-t-re (concat "^[ \t]*" (regexp-opt qe-end-namelist t)))
+(defvar ph-decr-indent-re        (concat "^[ \t]*" (regexp-opt
+						       (append ph-cards ph-open-supercards ph-closed-supercards) t)))
+;;
+(defvar ph-deindent-fold-t-re    (concat "^[ \t]*" (regexp-opt qe-end-namelist t)))
+;;
+(defvar ph-indent-fold-t-re      (concat "^[ \t]*" (regexp-opt ph-namelists t)))
+(defvar ph-indent-re             (concat "^[ \t]*" (regexp-opt ph-cards     t)))
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; supercards, cards and flags are case sensitive -- here are the corresponding matchers
+
+(defun ph-closed-supercards-matcher (limit)
+  (let ((case-fold-search nil))
+    (re-search-forward ph-closed-supercards-regexp limit 'no-error)))
+
+(defun ph-cards-matcher (limit)
+  (let ((case-fold-search nil))
+    (re-search-forward ph-cards-regexp limit 'no-error)))
+
+(defun ph-flags-matcher (limit)
+  (let ((case-fold-search nil))
+    (re-search-forward ph-flags-regexp limit 'no-error)))
+
+
+(font-lock-add-keywords 'ph-mode (list
+				     ph-namelist-face 
+				     ph-variable-face
+				     qe-logic-face
+				     '("," . font-lock-builtin-face)
+				     '("(" . font-lock-builtin-face)
+				     '(")" . font-lock-builtin-face)
+				     ))
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; register the keywords
+
+(font-lock-add-keywords 'ph-mode '(
+				      (ph-closed-supercards-matcher 1 font-lock-preprocessor-face t)
+				      (ph-cards-matcher 1 font-lock-keyword-face t)
+				      (ph-flags-matcher 1 font-lock-type-face    t)
+				      ))
+
+;;(defvar ph-keywords '(ph-namelist-face ph-variable-face))
+(defvar ph-keywords '(((list "") . font-lock-constant-face)))
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; define the sytnax of strings
+
+(defvar ph-mode-syntax-table
+  (let ((table (make-syntax-table)))
+    (modify-syntax-entry ?\' "\"'"  table)
+    (modify-syntax-entry ?\" "\"\"" table)
+    table)
+  "Syntax table in use in `ph-mode' buffers.")
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; code for auto-indenting
+
+(defvar qe-indent 3)
+(defun ph-indent-line ()
+  "Indent current line according to ph input syntax."
+  (interactive)
+  (beginning-of-line)
+  (if (bobp)
+      (indent-line-to 0)		   ; First line indented to column 0
+    (let ((not-indented t) cur-indent)
+      (if (or (looking-at ph-decr-indent-fold-t-re)
+	      (let ((case-fold-search nil)) (looking-at ph-decr-indent-re))) ; If the line we are looking at is the end of a block, then decrease the indentation
+	  (progn
+	    (save-excursion
+	      (forward-line -1)
+	      (setq cur-indent (- (current-indentation) qe-indent)))
+	    (if (< cur-indent 0) ; We can't indent past the left margin
+		(setq cur-indent 0)))
+	(save-excursion
+	  (while  not-indented ; Iterate backwards until we find an indentation hint
+	    (forward-line -1)
+	    (if (looking-at ph-deindent-fold-t-re) ; This hint indicates that we need to indent at the level of the "/" token
+		(progn
+		  (setq cur-indent (current-indentation))
+		  (setq not-indented nil))
+	      (if (or (looking-at ph-indent-fold-t-re)
+		      (let ((case-fold-search nil)) (looking-at ph-indent-re))) ; This hint indicates that we need to indent an extra level
+		  (progn
+		    (setq cur-indent (+ (current-indentation) qe-indent)) ; Do the actual indenting
+		    (setq not-indented nil))
+		(if (bobp)
+		    (setq not-indented nil)))))))
+      (if cur-indent
+	  (indent-line-to cur-indent)
+	(indent-line-to 0))))) ; If we didn't see an indentation hint, then allow no indentation
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; define the ph-mode as derived-mode
+
+(define-derived-mode ph-mode prog-mode 
+  "QE-ph.x"  
+  "Major mode for editing Qunatum-ESPRESSO input files (QE-ph.x mode)"  
+  (setq font-lock-defaults '((ph-keywords) nil t))
+  (set (make-local-variable 'indent-line-function) 'ph-indent-line)
+  
+  ;; define the syntax of comments
+  (setq comment-start "!")
+  (setq comment-end "")
+  (modify-syntax-entry ?!  "< b" ph-mode-syntax-table)
+  (modify-syntax-entry ?\n "> b" ph-mode-syntax-table)
+  (modify-syntax-entry ?=  " " ph-mode-syntax-table) ;; treat "=" non symbol constituent
+  ;; end
+  )
+
+;; free memory
+
+(setq ph-namelists nil)
+(setq ph-vars nil)
+(setq ph-cards nil)
+(setq ph-flags nil)
+(setq ph-open-supercards   nil)
+(setq ph-closed-supercards nil)
+
+
+(require 'qe-funcs)
+
+(provide 'ph-mode)
+

GUI/QE-modes/qe-modes/pp-mode.el

@@ -0,0 +1,237 @@
+;; pp-mode.el
+;;
+;; Copyright (C) 2016 Quantum ESPRESSO group
+;; This file is distributed under the terms of the
+;; GNU General Public License. See the file `License'
+;; in the root directory of the present distribution,
+;; or http://www.gnu.org/copyleft/gpl.txt .
+;;
+;; Author: Anton Kokalj (tone.kokalj at ijs.si)
+;;
+;; Acknowledgments:
+;;
+;; The implementation of qe-modes package was made possible by several
+;; useful and helpful resources that are gratefully acknowledged, in
+;; particular: "Mode Tutorial" of Scott Andrew Borton
+;; (https://www.emacswiki.org/emacs/ModeTutorial, for indentation
+;; code), "Derived Mode" and "Sample Mode" pages
+;; (https://www.emacswiki.org/emacs/DerivedMode,
+;; https://www.emacswiki.org/emacs/SampleMode) as well as the very
+;; useful resources of Xah Lee
+;; (http://ergoemacs.org/emacs/elisp_syntax_coloring.html).  Last but
+;; not the least Sebastijan Peljhan is acknowledged for his work on
+;; `xsf-mode' that inspired the idea of writing the qe-modes.
+
+
+;; This file is not part of GNU Emacs.
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; This program is free software; you can redistribute it and/or modify
+;; it under the terms of the GNU General Public License as published by
+;; the Free Software Foundation; either version 2, or (at your option)
+;; any later version.
+;;
+;; This lisp script is distributed in the hope that it will be useful,
+;; but WITHOUT ANY WARRANTY; without even the implied warranty of
+;; MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+;;
+;; Permission is granted to distribute copies of this lisp script
+;; provided the copyright notice and this permission are preserved in
+;; all copies.
+;;
+;; You should have received a copy of the GNU General Public License
+;; along with this program; if not, you can either send email to this
+;; program's maintainer or write to: The Free Software Foundation,
+;; Inc.; 675 Massachusetts Avenue; Cambridge, MA 02139, USA.
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+
+;; send bug reports to the author (tone.kokalj at ijs.si)
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+
+
+;;; Commentary:
+
+;; This is the `pp-mode', a major mode for composing the Quantum ESPRESSO
+;; QE-pp.x input files. For the installation and usage, see the
+;; user_guide.pdf in the Doc/ subdirectory of the original package
+;; (quick installation instructions are also available in the README
+;; file of the original package).
+
+;;; Code:
+
+(require 'font-lock)
+(require 'regexp-opt)
+
+(defvar pp-mode-hook nil)
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; basic variables
+
+;; pp's supercards (if any)
+(defvar pp-open-supercards   (list ))
+(defvar pp-closed-supercards (list ))
+  
+;; pp's namelists
+(defvar pp-namelists (list "&INPUTPP" "&PLOT" ))
+(defvar qe-end-namelist (list "&END" "/"))
+
+;; pp's variables
+(defvar pp-vars (list "degauss_ldos" "delta_e" "e1" "e2" "e3" "emax" "emin" "fileout" "filepp" "filplot" "iflag" "interpolation" "kband" "kpoint" "lsign" "nfile" "nx" "ny" "nz" "outdir" "output_format" "plot_num" "prefix" "radius" "sample_bias" "spin_component" "weight" "x0" ))
+
+;; pp's cards & keywords
+(defvar pp-cards (list "__NO-CARDS" ))
+
+;; pp's flags
+(defvar pp-flags (list ))
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; derived variables
+  
+(defvar pp-open-supercards-regexp   (regexp-opt pp-open-supercards   'symbols)) ; may not exists
+(defvar pp-closed-supercards-regexp (regexp-opt pp-closed-supercards 'symbols)) ; may not exists
+
+(defvar pp-cards-regexp (regexp-opt
+			    (append pp-cards pp-open-supercards) 'symbols))
+(defvar pp-flags-regexp (regexp-opt pp-flags 'symbols))
+
+(defvar pp-namelist-face (cons (regexp-opt (append pp-namelists qe-end-namelist) 'symbols) font-lock-function-name-face))
+(defvar pp-variable-face (cons (regexp-opt pp-vars 'symbols) font-lock-variable-name-face))
+
+;; logical values as constants
+(defvar qe-logic-face (cons (regexp-opt (list ".t." ".true." ".f." ".false.")) font-lock-constant-face))
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; regexp for indentation
+(defvar pp-decr-indent-fold-t-re (concat "^[ \t]*" (regexp-opt qe-end-namelist t)))
+(defvar pp-decr-indent-re        (concat "^[ \t]*" (regexp-opt
+						       (append pp-cards pp-open-supercards pp-closed-supercards) t)))
+;;
+(defvar pp-deindent-fold-t-re    (concat "^[ \t]*" (regexp-opt qe-end-namelist t)))
+;;
+(defvar pp-indent-fold-t-re      (concat "^[ \t]*" (regexp-opt pp-namelists t)))
+(defvar pp-indent-re             (concat "^[ \t]*" (regexp-opt pp-cards     t)))
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; supercards, cards and flags are case sensitive -- here are the corresponding matchers
+
+(defun pp-closed-supercards-matcher (limit)
+  (let ((case-fold-search nil))
+    (re-search-forward pp-closed-supercards-regexp limit 'no-error)))
+
+(defun pp-cards-matcher (limit)
+  (let ((case-fold-search nil))
+    (re-search-forward pp-cards-regexp limit 'no-error)))
+
+(defun pp-flags-matcher (limit)
+  (let ((case-fold-search nil))
+    (re-search-forward pp-flags-regexp limit 'no-error)))
+
+
+(font-lock-add-keywords 'pp-mode (list
+				     pp-namelist-face 
+				     pp-variable-face
+				     qe-logic-face
+				     '("," . font-lock-builtin-face)
+				     '("(" . font-lock-builtin-face)
+				     '(")" . font-lock-builtin-face)
+				     ))
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; register the keywords
+
+(font-lock-add-keywords 'pp-mode '(
+				      (pp-closed-supercards-matcher 1 font-lock-preprocessor-face t)
+				      (pp-cards-matcher 1 font-lock-keyword-face t)
+				      (pp-flags-matcher 1 font-lock-type-face    t)
+				      ))
+
+;;(defvar pp-keywords '(pp-namelist-face pp-variable-face))
+(defvar pp-keywords '(((list "") . font-lock-constant-face)))
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; define the sytnax of strings
+
+(defvar pp-mode-syntax-table
+  (let ((table (make-syntax-table)))
+    (modify-syntax-entry ?\' "\"'"  table)
+    (modify-syntax-entry ?\" "\"\"" table)
+    table)
+  "Syntax table in use in `pp-mode' buffers.")
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; code for auto-indenting
+
+(defvar qe-indent 3)
+(defun pp-indent-line ()
+  "Indent current line according to pp input syntax."
+  (interactive)
+  (beginning-of-line)
+  (if (bobp)
+      (indent-line-to 0)		   ; First line indented to column 0
+    (let ((not-indented t) cur-indent)
+      (if (or (looking-at pp-decr-indent-fold-t-re)
+	      (let ((case-fold-search nil)) (looking-at pp-decr-indent-re))) ; If the line we are looking at is the end of a block, then decrease the indentation
+	  (progn
+	    (save-excursion
+	      (forward-line -1)
+	      (setq cur-indent (- (current-indentation) qe-indent)))
+	    (if (< cur-indent 0) ; We can't indent past the left margin
+		(setq cur-indent 0)))
+	(save-excursion
+	  (while  not-indented ; Iterate backwards until we find an indentation hint
+	    (forward-line -1)
+	    (if (looking-at pp-deindent-fold-t-re) ; This hint indicates that we need to indent at the level of the "/" token
+		(progn
+		  (setq cur-indent (current-indentation))
+		  (setq not-indented nil))
+	      (if (or (looking-at pp-indent-fold-t-re)
+		      (let ((case-fold-search nil)) (looking-at pp-indent-re))) ; This hint indicates that we need to indent an extra level
+		  (progn
+		    (setq cur-indent (+ (current-indentation) qe-indent)) ; Do the actual indenting
+		    (setq not-indented nil))
+		(if (bobp)
+		    (setq not-indented nil)))))))
+      (if cur-indent
+	  (indent-line-to cur-indent)
+	(indent-line-to 0))))) ; If we didn't see an indentation hint, then allow no indentation
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; define the pp-mode as derived-mode
+
+(define-derived-mode pp-mode prog-mode 
+  "QE-pp.x"  
+  "Major mode for editing Qunatum-ESPRESSO input files (QE-pp.x mode)"  
+  (setq font-lock-defaults '((pp-keywords) nil t))
+  (set (make-local-variable 'indent-line-function) 'pp-indent-line)
+  
+  ;; define the syntax of comments
+  (setq comment-start "!")
+  (setq comment-end "")
+  (modify-syntax-entry ?!  "< b" pp-mode-syntax-table)
+  (modify-syntax-entry ?\n "> b" pp-mode-syntax-table)
+  (modify-syntax-entry ?=  " " pp-mode-syntax-table) ;; treat "=" non symbol constituent
+  ;; end
+  )
+
+;; free memory
+
+(setq pp-namelists nil)
+(setq pp-vars nil)
+(setq pp-cards nil)
+(setq pp-flags nil)
+(setq pp-open-supercards   nil)
+(setq pp-closed-supercards nil)
+
+
+(require 'qe-funcs)
+
+(provide 'pp-mode)
+

GUI/QE-modes/qe-modes/pw-mode.el

@@ -0,0 +1,237 @@
+;; pw-mode.el
+;;
+;; Copyright (C) 2016 Quantum ESPRESSO group
+;; This file is distributed under the terms of the
+;; GNU General Public License. See the file `License'
+;; in the root directory of the present distribution,
+;; or http://www.gnu.org/copyleft/gpl.txt .
+;;
+;; Author: Anton Kokalj (tone.kokalj at ijs.si)
+;;
+;; Acknowledgments:
+;;
+;; The implementation of qe-modes package was made possible by several
+;; useful and helpful resources that are gratefully acknowledged, in
+;; particular: "Mode Tutorial" of Scott Andrew Borton
+;; (https://www.emacswiki.org/emacs/ModeTutorial, for indentation
+;; code), "Derived Mode" and "Sample Mode" pages
+;; (https://www.emacswiki.org/emacs/DerivedMode,
+;; https://www.emacswiki.org/emacs/SampleMode) as well as the very
+;; useful resources of Xah Lee
+;; (http://ergoemacs.org/emacs/elisp_syntax_coloring.html).  Last but
+;; not the least Sebastijan Peljhan is acknowledged for his work on
+;; `xsf-mode' that inspired the idea of writing the qe-modes.
+
+
+;; This file is not part of GNU Emacs.
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; This program is free software; you can redistribute it and/or modify
+;; it under the terms of the GNU General Public License as published by
+;; the Free Software Foundation; either version 2, or (at your option)
+;; any later version.
+;;
+;; This lisp script is distributed in the hope that it will be useful,
+;; but WITHOUT ANY WARRANTY; without even the implied warranty of
+;; MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+;;
+;; Permission is granted to distribute copies of this lisp script
+;; provided the copyright notice and this permission are preserved in
+;; all copies.
+;;
+;; You should have received a copy of the GNU General Public License
+;; along with this program; if not, you can either send email to this
+;; program's maintainer or write to: The Free Software Foundation,
+;; Inc.; 675 Massachusetts Avenue; Cambridge, MA 02139, USA.
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+
+;; send bug reports to the author (tone.kokalj at ijs.si)
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+
+
+;;; Commentary:
+
+;; This is the `pw-mode', a major mode for composing the Quantum ESPRESSO
+;; QE-pw.x input files. For the installation and usage, see the
+;; user_guide.pdf in the Doc/ subdirectory of the original package
+;; (quick installation instructions are also available in the README
+;; file of the original package).
+
+;;; Code:
+
+(require 'font-lock)
+(require 'regexp-opt)
+
+(defvar pw-mode-hook nil)
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; basic variables
+
+;; pw's supercards (if any)
+(defvar pw-open-supercards   (list ))
+(defvar pw-closed-supercards (list ))
+  
+;; pw's namelists
+(defvar pw-namelists (list "&CELL" "&CONTROL" "&ELECTRONS" "&IONS" "&SYSTEM" ))
+(defvar qe-end-namelist (list "&END" "/"))
+
+;; pw's variables
+(defvar pw-vars (list "A" "adaptive_thr" "angle1" "angle2" "assume_isolated" "B" "bfgs_ndim" "block" "block_1" "block_2" "block_height" "C" "calculation" "cell_dofree" "cell_dynamics" "cell_factor" "celldm" "constrained_magnetization" "conv_thr" "conv_thr_init" "conv_thr_multi" "cosAB" "cosAC" "cosBC" "degauss" "delta_t" "dftd3_threebody" "dftd3_version" "diago_cg_maxiter" "diago_david_ndim" "diago_full_acc" "diago_thr_init" "diagonalization" "dipfield" "disk_io" "dt" "eamp" "ecfixed" "ecutfock" "ecutrho" "ecutvcut" "ecutwfc" "edir" "efield" "efield_cart" "efield_phase" "electron_maxstep" "emaxpos" "eopreg" "esm_bc" "esm_efield" "esm_nfit" "esm_w" "etot_conv_thr" "exx_fraction" "exxdiv_treatment" "fcp_mu" "fixed_magnetization" "forc_conv_thr" "force_symmorphic" "gate" "gdir" "Hubbard_alpha" "Hubbard_beta" "Hubbard_J" "Hubbard_J0" "Hubbard_U" "ibrav" "input_dft" "ion_dynamics" "ion_positions" "ion_temperature" "iprint" "lambda" "lberry" "lda_plus_u" "lda_plus_u_kind" "lelfield" "lfcpopt" "lforcet" "lkpoint_dir" "localization_thr" "london" "london_c6" "london_rcut" "london_rvdw" "london_s6" "lorbm" "lspinorb" "max_seconds" "mixing_beta" "mixing_fixed_ns" "mixing_mode" "mixing_ndim" "nat" "nberrycyc" "nbnd" "no_t_rev" "noinv" "noncolin" "nosym" "nosym_evc" "nppstr" "nqx1" "nqx2" "nqx3" "nr1" "nr1s" "nr2" "nr2s" "nr3" "nr3s" "nraise" "nspin" "nstep" "ntyp" "occupations" "one_atom_occupations" "origin_choice" "ortho_para" "outdir" "pot_extrapolation" "prefix" "press" "press_conv_thr" "pseudo_dir" "q2sigma" "qcutz" "real_space" "refold_pos" "relaxz" "remove_rigid_rot" "report" "restart_mode" "rhombohedral" "scf_must_converge" "screening_parameter" "smearing" "space_group" "starting_charge" "starting_magnetization" "starting_ns_eigenvalue" "starting_spin_angle" "startingpot" "startingwfc" "tefield" "tempw" "title" "tolp" "tot_charge" "tot_magnetization" "tprnfor" "tqr" "trust_radius_ini" "trust_radius_max" "trust_radius_min" "ts_vdw_econv_thr" "ts_vdw_isolated" "tstress" "U_projection_type" "uniqueb" "upscale" "use_all_frac" "vdw_corr" "verbosity" "w_1" "w_2" "wf_collect" "wfc_extrapolation" "wfcdir" "wmass" "x_gamma_extrapolation" "xdm" "xdm_a1" "xdm_a2" "zgate" ))
+
+;; pw's cards & keywords
+(defvar pw-cards (list "ATOMIC_FORCES" "ATOMIC_POSITIONS" "ATOMIC_SPECIES" "CELL_PARAMETERS" "CONSTRAINTS" "K_POINTS" "OCCUPATIONS" ))
+
+;; pw's flags
+(defvar pw-flags (list "alat" "angstrom" "automatic" "bohr" "crystal" "crystal_b" "crystal_c" "crystal_sg" "gamma" "tpiba" "tpiba_b" "tpiba_c" ))
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; derived variables
+  
+(defvar pw-open-supercards-regexp   (regexp-opt pw-open-supercards   'symbols)) ; may not exists
+(defvar pw-closed-supercards-regexp (regexp-opt pw-closed-supercards 'symbols)) ; may not exists
+
+(defvar pw-cards-regexp (regexp-opt
+			    (append pw-cards pw-open-supercards) 'symbols))
+(defvar pw-flags-regexp (regexp-opt pw-flags 'symbols))
+
+(defvar pw-namelist-face (cons (regexp-opt (append pw-namelists qe-end-namelist) 'symbols) font-lock-function-name-face))
+(defvar pw-variable-face (cons (regexp-opt pw-vars 'symbols) font-lock-variable-name-face))
+
+;; logical values as constants
+(defvar qe-logic-face (cons (regexp-opt (list ".t." ".true." ".f." ".false.")) font-lock-constant-face))
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; regexp for indentation
+(defvar pw-decr-indent-fold-t-re (concat "^[ \t]*" (regexp-opt qe-end-namelist t)))
+(defvar pw-decr-indent-re        (concat "^[ \t]*" (regexp-opt
+						       (append pw-cards pw-open-supercards pw-closed-supercards) t)))
+;;
+(defvar pw-deindent-fold-t-re    (concat "^[ \t]*" (regexp-opt qe-end-namelist t)))
+;;
+(defvar pw-indent-fold-t-re      (concat "^[ \t]*" (regexp-opt pw-namelists t)))
+(defvar pw-indent-re             (concat "^[ \t]*" (regexp-opt pw-cards     t)))
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; supercards, cards and flags are case sensitive -- here are the corresponding matchers
+
+(defun pw-closed-supercards-matcher (limit)
+  (let ((case-fold-search nil))
+    (re-search-forward pw-closed-supercards-regexp limit 'no-error)))
+
+(defun pw-cards-matcher (limit)
+  (let ((case-fold-search nil))
+    (re-search-forward pw-cards-regexp limit 'no-error)))
+
+(defun pw-flags-matcher (limit)
+  (let ((case-fold-search nil))
+    (re-search-forward pw-flags-regexp limit 'no-error)))
+
+
+(font-lock-add-keywords 'pw-mode (list
+				     pw-namelist-face 
+				     pw-variable-face
+				     qe-logic-face
+				     '("," . font-lock-builtin-face)
+				     '("(" . font-lock-builtin-face)
+				     '(")" . font-lock-builtin-face)
+				     ))
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; register the keywords
+
+(font-lock-add-keywords 'pw-mode '(
+				      (pw-closed-supercards-matcher 1 font-lock-preprocessor-face t)
+				      (pw-cards-matcher 1 font-lock-keyword-face t)
+				      (pw-flags-matcher 1 font-lock-type-face    t)
+				      ))
+
+;;(defvar pw-keywords '(pw-namelist-face pw-variable-face))
+(defvar pw-keywords '(((list "") . font-lock-constant-face)))
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; define the sytnax of strings
+
+(defvar pw-mode-syntax-table
+  (let ((table (make-syntax-table)))
+    (modify-syntax-entry ?\' "\"'"  table)
+    (modify-syntax-entry ?\" "\"\"" table)
+    table)
+  "Syntax table in use in `pw-mode' buffers.")
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; code for auto-indenting
+
+(defvar qe-indent 3)
+(defun pw-indent-line ()
+  "Indent current line according to pw input syntax."
+  (interactive)
+  (beginning-of-line)
+  (if (bobp)
+      (indent-line-to 0)		   ; First line indented to column 0
+    (let ((not-indented t) cur-indent)
+      (if (or (looking-at pw-decr-indent-fold-t-re)
+	      (let ((case-fold-search nil)) (looking-at pw-decr-indent-re))) ; If the line we are looking at is the end of a block, then decrease the indentation
+	  (progn
+	    (save-excursion
+	      (forward-line -1)
+	      (setq cur-indent (- (current-indentation) qe-indent)))
+	    (if (< cur-indent 0) ; We can't indent past the left margin
+		(setq cur-indent 0)))
+	(save-excursion
+	  (while  not-indented ; Iterate backwards until we find an indentation hint
+	    (forward-line -1)
+	    (if (looking-at pw-deindent-fold-t-re) ; This hint indicates that we need to indent at the level of the "/" token
+		(progn
+		  (setq cur-indent (current-indentation))
+		  (setq not-indented nil))
+	      (if (or (looking-at pw-indent-fold-t-re)
+		      (let ((case-fold-search nil)) (looking-at pw-indent-re))) ; This hint indicates that we need to indent an extra level
+		  (progn
+		    (setq cur-indent (+ (current-indentation) qe-indent)) ; Do the actual indenting
+		    (setq not-indented nil))
+		(if (bobp)
+		    (setq not-indented nil)))))))
+      (if cur-indent
+	  (indent-line-to cur-indent)
+	(indent-line-to 0))))) ; If we didn't see an indentation hint, then allow no indentation
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; define the pw-mode as derived-mode
+
+(define-derived-mode pw-mode prog-mode 
+  "QE-pw.x"  
+  "Major mode for editing Qunatum-ESPRESSO input files (QE-pw.x mode)"  
+  (setq font-lock-defaults '((pw-keywords) nil t))
+  (set (make-local-variable 'indent-line-function) 'pw-indent-line)
+  
+  ;; define the syntax of comments
+  (setq comment-start "!")
+  (setq comment-end "")
+  (modify-syntax-entry ?!  "< b" pw-mode-syntax-table)
+  (modify-syntax-entry ?\n "> b" pw-mode-syntax-table)
+  (modify-syntax-entry ?=  " " pw-mode-syntax-table) ;; treat "=" non symbol constituent
+  ;; end
+  )
+
+;; free memory
+
+(setq pw-namelists nil)
+(setq pw-vars nil)
+(setq pw-cards nil)
+(setq pw-flags nil)
+(setq pw-open-supercards   nil)
+(setq pw-closed-supercards nil)
+
+
+(require 'qe-funcs)
+
+(provide 'pw-mode)
+

GUI/QE-modes/qe-modes/qe-modes.el

@@ -0,0 +1,99 @@
+;; qe-modes.el
+;;
+;; Copyright (C) 2016 Quantum ESPRESSO group
+;; This file is distributed under the terms of the
+;; GNU General Public License. See the file `License'
+;; in the root directory of the present distribution,
+;; or http://www.gnu.org/copyleft/gpl.txt .
+;;
+;; Author: Anton Kokalj (tone.kokalj at ijs.si)
+;;
+;; Acknowledgments:
+;;
+;; The implementation of qe-modes package was made possible by several
+;; useful and helpful resources that are gratefully acknowledged, in
+;; particular: "Mode Tutorial" of Scott Andrew Borton
+;; (https://www.emacswiki.org/emacs/ModeTutorial, for indentation
+;; code), "Derived Mode" and "Sample Mode" pages
+;; (https://www.emacswiki.org/emacs/DerivedMode,
+;; https://www.emacswiki.org/emacs/SampleMode) as well as the very
+;; useful resources of Xah Lee
+;; (http://ergoemacs.org/emacs/elisp_syntax_coloring.html).  Last but
+;; not the least Sebastijan Peljhan is acknowledged for his work on
+;; `xsf-mode' that inspired the idea of writing the qe-modes.
+
+
+;; This file is not part of GNU Emacs.
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;; This program is free software; you can redistribute it and/or modify
+;; it under the terms of the GNU General Public License as published by
+;; the Free Software Foundation; either version 2, or (at your option)
+;; any later version.
+;;
+;; This lisp script is distributed in the hope that it will be useful,
+;; but WITHOUT ANY WARRANTY; without even the implied warranty of
+;; MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+;;
+;; Permission is granted to distribute copies of this lisp script
+;; provided the copyright notice and this permission are preserved in
+;; all copies.
+;;
+;; You should have received a copy of the GNU General Public License
+;; along with this program; if not, you can either send email to this
+;; program's maintainer or write to: The Free Software Foundation,
+;; Inc.; 675 Massachusetts Avenue; Cambridge, MA 02139, USA.
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+
+;; send bug reports to the author (tone.kokalj at ijs.si)
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+
+
+;;; Commentary:
+
+;; This is the master `qe-modes.el' file, which loads various Quantum
+;; ESPRESSO major modes. Add the following into your user-init-file
+;; (e.g. ~/.emacs):
+;;
+;;    (add-to-list 'load-path "/directory/of/your/qe-modes/")
+;;    (require 'qe-modes)
+
+;;; Code:
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;;
+;; load generic Quantum ESPRESSO mode: it knows all QE namelists, cards, etc.
+;;
+(autoload 'qe-mode' "qe-mode.elc"
+  "Major mode for editing Quantum ESPRESSO input files" t)
+
+
+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
+;;
+;; load specific modes: each knows only its own namelists, cards, etc.
+;;
+
+(autoload 'pw-mode' "pw-mode.elc"
+  "Major mode for editing Quantum ESPRESSO pw.x input files" t)
+
+(autoload 'cp-mode' "cp-mode.elc"
+  "Major mode for editing Quantum ESPRESSO cp.x input files" t)
+
+(autoload 'pp-mode' "pp-mode.elc"
+  "Major mode for editing Quantum ESPRESSO pp.x input files" t)
+
+(autoload 'ld1-mode' "ld1-mode.elc"
+  "Major mode for editing Quantum ESPRESSO ld1.x input files" t)
+
+(autoload 'neb-mode' "neb-mode.elc"
+  "Major mode for editing Quantum ESPRESSO neb.x input files" t)
+
+(autoload 'ph-mode' "ph-mode.elc"
+  "Major mode for editing Quantum ESPRESSO ph.x input files" t)
+
+
+
+(provide 'qe-modes)
+

HP/Doc/INPUT_HP.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:
-	      hp.x / PWscf / Quantum Espresso<span style="font-weight: normal;"> (version: git)</span>
+	      hp.x / PWscf / Quantum Espresso<span style="font-weight: normal;"> (version: 6.4)</span>
 </h2>
 </th></tr>
 <tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
@@ -55,15 +55,15 @@
 <blockquote>
    
    
-   <p><a href="#idm6454080">INTRODUCTION</a></p>
+   <p><a href="#idm3">INTRODUCTION</a></p>
-   <p><a href="#idm6435680">&amp;INPUTHP</a></p>
+   <p><a href="#idm8">&amp;INPUTHP</a></p>
 <blockquote>
-<a href="#idm6435152">prefix</a> | <a href="#idm6433200">outdir</a> | <a href="#idm6430448">iverbosity</a> | <a href="#idm6428352">max_seconds</a> | <a href="#idm6426048">nq1</a> | <a href="#idm6425424">nq2</a> | <a href="#idm6424752">nq3</a> | <a href="#idm6423072">skip_equivalence_q</a> | <a href="#idm6421056">determine_num_pert_only</a> | <a href="#idm6418752">find_atpert</a> | <a href="#idm6416352">docc_thr</a> | <a href="#idm6414432">skip_type</a> | <a href="#idm6411856">equiv_type</a> | <a href="#idm6409440">perturb_only_atom</a> | <a href="#idm6407024">start_q</a> | <a href="#idm6404704">last_q</a> | <a href="#idm6402368">sum_pertq</a> | <a href="#idm6399968">compute_hp</a> | <a href="#idm6397328">conv_thr_chi</a> | <a href="#idm6395456">thresh_init</a> | <a href="#idm6393472">ethr_nscf</a> | <a href="#idm6391504">niter_max</a> | <a href="#idm6389648">alpha_mix(i)</a> | <a href="#idm6386944">nmix</a>
+<a href="#idm9">prefix</a> | <a href="#idm12">outdir</a> | <a href="#idm17">iverbosity</a> | <a href="#idm20">max_seconds</a> | <a href="#idm24">nq1</a> | <a href="#idm25">nq2</a> | <a href="#idm26">nq3</a> | <a href="#idm29">skip_equivalence_q</a> | <a href="#idm32">determine_num_pert_only</a> | <a href="#idm36">find_atpert</a> | <a href="#idm39">docc_thr</a> | <a href="#idm42">skip_type</a> | <a href="#idm46">equiv_type</a> | <a href="#idm50">perturb_only_atom</a> | <a href="#idm54">start_q</a> | <a href="#idm58">last_q</a> | <a href="#idm62">sum_pertq</a> | <a href="#idm66">compute_hp</a> | <a href="#idm70">conv_thr_chi</a> | <a href="#idm73">thresh_init</a> | <a href="#idm76">ethr_nscf</a> | <a href="#idm79">niter_max</a> | <a href="#idm82">alpha_mix(i)</a> | <a href="#idm86">nmix</a>
 </blockquote>
 </blockquote>
 </blockquote>
    <blockquote>
-<a name="idm6454080"></a><h3>INTRODUCTION</h3>
+<a name="idm3"></a><h3>INTRODUCTION</h3>
 <blockquote><pre>
 <b>Input data format:</b> { } = optional, [ ] = it depends, # = comment
 
@@ -75,11 +75,11 @@
 <b>/</b>
    </pre></blockquote>
 </blockquote>
-   <a name="idm6435680"></a><a name="INPUTHP"></a><table border="0" width="100%" style="margin-bottom: 20;">
+   <a name="idm8"></a><a name="INPUTHP"></a><table border="0" width="100%" style="margin-bottom: 20;">
 <tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left;"> Namelist: <span class="namelist"><span style="font-weight:normal">&amp;</span>INPUTHP</span>
 </h2></th></tr>
 <tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 800;"><tbody><tr><td>
-      <a name="idm6435152"></a><a name="prefix"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+      <a name="idm9"></a><a name="prefix"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
 <tr>
 <th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">prefix</th>
 <td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
@@ -95,7 +95,7 @@ used in the calculation of unperturbed system.
          </pre></blockquote></td></tr>
 </table>
 <div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
-      <a name="idm6433200"></a><a name="outdir"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+      <a name="idm12"></a><a name="outdir"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
 <tr>
 <th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">outdir</th>
 <td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
@@ -114,7 +114,7 @@ the unperturbed system.
          </pre></blockquote></td></tr>
 </table>
 <div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
-      <a name="idm6430448"></a><a name="iverbosity"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+      <a name="idm17"></a><a name="iverbosity"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
 <tr>
 <th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">iverbosity</th>
 <td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@@ -136,7 +136,7 @@ the unperturbed system.
          </pre></blockquote></td></tr>
 </table>
 <div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
-      <a name="idm6428352"></a><a name="max_seconds"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+      <a name="idm20"></a><a name="max_seconds"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
 <tr>
 <th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">max_seconds</th>
 <td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
@@ -154,7 +154,7 @@ Maximum allowed run time before the job stops smoothly.
       <table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
 <tr>
 <th align="left" valign="top" width="20%" style="white-space: nowrap; background: #ffff99; padding: 2 2 2 10; ">
-<a name="idm6426048"></a><a name="nq1"></a>nq1, <a name="idm6425424"></a><a name="nq2"></a>nq2, <a name="idm6424752"></a><a name="nq3"></a>nq3</th>
+<a name="idm24"></a><a name="nq1"></a>nq1, <a name="idm25"></a><a name="nq2"></a>nq2, <a name="idm26"></a><a name="nq3"></a>nq3</th>
 <td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
 </tr>
 <tr>
@@ -168,7 +168,7 @@ Same meaning as for nk1, nk2, nk3 in the input of pw.x.
          </pre></blockquote></td></tr>
 </table>
 <div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
-      <a name="idm6423072"></a><a name="skip_equivalence_q"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+      <a name="idm29"></a><a name="skip_equivalence_q"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
 <tr>
 <th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">skip_equivalence_q</th>
 <td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
@@ -187,7 +187,7 @@ calculations only for inequivalent q points.
          </pre></blockquote></td></tr>
 </table>
 <div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
-      <a name="idm6421056"></a><a name="determine_num_pert_only"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+      <a name="idm32"></a><a name="determine_num_pert_only"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
 <tr>
 <th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">determine_num_pert_only</th>
 <td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
@@ -208,7 +208,7 @@ without performing any calculation.
          </pre></blockquote></td></tr>
 </table>
 <div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
-      <a name="idm6418752"></a><a name="find_atpert"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+      <a name="idm36"></a><a name="find_atpert"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
 <tr>
 <th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">find_atpert</th>
 <td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@@ -235,7 +235,7 @@ Method for searching of atoms which must be perturbed.
          </pre></blockquote></td></tr>
 </table>
 <div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
-      <a name="idm6416352"></a><a name="docc_thr"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+      <a name="idm39"></a><a name="docc_thr"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
 <tr>
 <th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">docc_thr</th>
 <td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
@@ -252,7 +252,7 @@ be perturbed. Can be used only when find_atpert = 1.
          </pre></blockquote></td></tr>
 </table>
 <div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
-      <a name="idm6414432"></a><a name="skip_type"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+      <a name="idm42"></a><a name="skip_type"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
 <tr>
 <th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">skip_type</th>
 <td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
@@ -278,7 +278,7 @@ This keyword cannot be used when find_atpert = 1.
          </pre></blockquote></td></tr>
 </table>
 <div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
-      <a name="idm6411856"></a><a name="equiv_type"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+      <a name="idm46"></a><a name="equiv_type"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
 <tr>
 <th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">equiv_type</th>
 <td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@@ -301,7 +301,7 @@ This keyword cannot be used when find_atpert = 1.
          </pre></blockquote></td></tr>
 </table>
 <div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
-      <a name="idm6409440"></a><a name="perturb_only_atom"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+      <a name="idm50"></a><a name="perturb_only_atom"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
 <tr>
 <th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">perturb_only_atom</th>
 <td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
@@ -324,7 +324,7 @@ has a higher priority than skip_type.
          </pre></blockquote></td></tr>
 </table>
 <div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
-      <a name="idm6407024"></a><a name="start_q"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+      <a name="idm54"></a><a name="start_q"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
 <tr>
 <th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">start_q</th>
 <td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@@ -347,7 +347,7 @@ the total number of q points found.
          </pre></blockquote></td></tr>
 </table>
 <div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
-      <a name="idm6404704"></a><a name="last_q"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+      <a name="idm58"></a><a name="last_q"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
 <tr>
 <th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">last_q</th>
 <td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@@ -370,7 +370,7 @@ the total number of q points found.
          </pre></blockquote></td></tr>
 </table>
 <div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
-      <a name="idm6402368"></a><a name="sum_pertq"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+      <a name="idm62"></a><a name="sum_pertq"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
 <tr>
 <th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">sum_pertq</th>
 <td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
@@ -394,7 +394,7 @@ start_q, last_q and perturb_only_atom are used.
          </pre></blockquote></td></tr>
 </table>
 <div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
-      <a name="idm6399968"></a><a name="compute_hp"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+      <a name="idm66"></a><a name="compute_hp"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
 <tr>
 <th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">compute_hp</th>
 <td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
@@ -421,7 +421,7 @@ calculation was parallelized over perturbations.
          </pre></blockquote></td></tr>
 </table>
 <div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
-      <a name="idm6397328"></a><a name="conv_thr_chi"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+      <a name="idm70"></a><a name="conv_thr_chi"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
 <tr>
 <th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">conv_thr_chi</th>
 <td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
@@ -438,7 +438,7 @@ occupation matrix.
          </pre></blockquote></td></tr>
 </table>
 <div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
-      <a name="idm6395456"></a><a name="thresh_init"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+      <a name="idm73"></a><a name="thresh_init"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
 <tr>
 <th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">thresh_init</th>
 <td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
@@ -457,7 +457,7 @@ number of electrons in the system.
          </pre></blockquote></td></tr>
 </table>
 <div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
-      <a name="idm6393472"></a><a name="ethr_nscf"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+      <a name="idm76"></a><a name="ethr_nscf"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
 <tr>
 <th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ethr_nscf</th>
 <td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
@@ -475,7 +475,7 @@ k and k+q points. Note, this quantity is NOT extensive.
          </pre></blockquote></td></tr>
 </table>
 <div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
-      <a name="idm6391504"></a><a name="niter_max"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+      <a name="idm79"></a><a name="niter_max"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
 <tr>
 <th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">niter_max</th>
 <td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@@ -491,7 +491,7 @@ solution of the linear-response Kohn-Sham equations.
          </pre></blockquote></td></tr>
 </table>
 <div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
-      <a name="idm6389648"></a><a name="alpha_mix"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+      <a name="idm82"></a><a name="alpha_mix"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
 <tr>
 <th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">alpha_mix(i)</th>
 <td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
@@ -508,7 +508,7 @@ method: D.D. Johnson, <a href="https://journals.aps.org/prb/abstract/10.1103/Phy
          </pre></blockquote></td></tr>
 </table>
 <div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
-      <a name="idm6386944"></a><a name="nmix"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+      <a name="idm86"></a><a name="nmix"></a><table width="100%" style="border-color:   #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
 <tr>
 <th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nmix</th>
 <td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@@ -530,7 +530,7 @@ D.D. Johnson, <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.38
 </td></tr>
 </table>
 <small>
-	  This file has been created by helpdoc utility on Fri Sep 07 12:30:30 CEST 2018.
+	  This file has been created by helpdoc utility on Fri Mar 01 17:56:48 CET 2019.
 	</small>
 </body>
 </html>

HP/Doc/INPUT_HP.txt

@@ -3,7 +3,7 @@
 ------------------------------------------------------------------------
 INPUT FILE DESCRIPTION
 
-Program: hp.x / PWscf / Quantum Espresso (version: git)
+Program: hp.x / PWscf / Quantum Espresso (version: 6.4)
 ------------------------------------------------------------------------
 
 
@@ -284,4 +284,4 @@ NAMELIST: &INPUTHP
 ===END OF NAMELIST======================================================
 
 
-This file has been created by helpdoc utility on Fri Sep 07 12:30:30 CEST 2018
+This file has been created by helpdoc utility on Fri Mar 01 17:56:48 CET 2019

HP/src/hp_check_type.f90

@@ -25,7 +25,7 @@ subroutine hp_check_type(na)
   ! 
   USE ions_base,          ONLY : ityp, nat, ntyp => nsp, tau
   USE io_global,          ONLY : stdout
-  USE symm_base,          ONLY : nsym, set_sym
+  USE symm_base,          ONLY : nsym, set_sym, ft
   USE noncollin_module,   ONLY : nspin_mag, m_loc
   USE fft_base,           ONLY : dfftp
   USE ldaU_hp,            ONLY : recalc_sym
@@ -35,7 +35,7 @@ subroutine hp_check_type(na)
   INTEGER, INTENT(IN) :: na ! the atom under consideration
   !
   INTEGER :: nt, ityp_save, nsym_old
-  INTEGER :: na_, nt_
+  INTEGER :: na_, nt_, isym
   !
   IF (nsym==1) RETURN
   !

HP/src/hp_init_q.f90

@@ -83,6 +83,15 @@ SUBROUTINE hp_init_q()
         !
      ENDIF
      !
+     ! Read the wavefunctions evc (at k) and evq (at k+q).
+     ! Note: this is important because if nksq=1 then evc and evq are read only
+     ! once (here) and then used throughout the code. This may happen e.g.
+     ! when the ratio of the total number of k points (without k+q) and k pools
+     ! is not an integer number (as a consequence some k pools will have nksq=1).
+     !
+     CALL get_buffer (evc, lrwfc, iuwfc, ikk)
+     IF (.NOT.lgamma .AND. nksq.EQ.1) CALL get_buffer (evq, lrwfc, iuwfc, ikq)
+     !
      ! 2) USPP: Compute the becp terms which are used in the rest of the code
      !
      IF (okvan) THEN
@@ -91,10 +100,6 @@ SUBROUTINE hp_init_q()
         ! 
         CALL init_us_2 (npw, igk_k(1,ikk), xk(1,ikk), vkb)
         !
-        ! Read the wavefunctions evc at k
-        !
-        CALL get_buffer (evc, lrwfc, iuwfc, ikk)
-        !
         ! becp1 = <vkb|evc>
         !
         CALL calbec (npw, vkb, evc, becp1(ik))

HP/src/hp_setup_q.f90

@@ -55,7 +55,7 @@ SUBROUTINE hp_setup_q()
   USE fft_base,         ONLY : dfftp
   USE gvect,            ONLY : ngm
   USE gvecs,            ONLY : doublegrid
-  USE symm_base,        ONLY : nrot, nsym, s, ftau, irt, time_reversal, &
+  USE symm_base,        ONLY : nrot, nsym, s, ft, irt, time_reversal, &
                                inverse_s, d1, d2, d3
   USE uspp_param,       ONLY : upf
   USE uspp,             ONLY : nlcc_any
@@ -142,7 +142,7 @@ SUBROUTINE hp_setup_q()
   ! Check if there are fractional translations
   ! Note: Try to use PH/symmorphic_or_nzb ?
   !
-  is_symmorphic = .NOT.(ANY(ftau(:,1:nsymq) /= 0))
+  is_symmorphic = .NOT.( ANY( ABS( ft(:,1:nsymq) > 1.d-8 ) ) )
   !
   IF (skip_equivalence_q) THEN
      search_sym = .FALSE.

HP/src/hp_summary_q.f90

@@ -23,7 +23,7 @@ SUBROUTINE hp_summary_q
   USE gvecs,         ONLY : doublegrid, dual, gcutms, ngms
   USE gvecw,         ONLY : ecutwfc
   USE fft_base,      ONLY : dffts
-  USE symm_base,     ONLY : s, sr, ftau, sname
+  USE symm_base,     ONLY : s, sr, ft, sname
   USE funct,         ONLY : write_dft_name
   USE control_flags, ONLY : iverbosity
   USE lr_symm_base,  ONLY : irotmq, minus_q, nsymq
@@ -82,24 +82,24 @@ SUBROUTINE hp_summary_q
         !
         WRITE( stdout, '(/5x,"isym = ",i2,5x,a45/)') isymq, sname (isym)
         !
-        IF (ftau(1,isym).NE.0 .OR. ftau(2,isym).NE.0 .OR. ftau(3,isym).NE.0) THEN
+        IF ( ft(1,isym)**2 + ft(2,isym)**2 + ft(3,isym)**2 > 1.0d-8 ) THEN
            !
-           ft1 = at (1, 1) * ftau (1, isym) / dfftp%nr1 + &
+           ft1 = at (1, 1) * ft(1, isym) + &
-                 at (1, 2) * ftau (2, isym) / dfftp%nr2 + &
+                 at (1, 2) * ft(2, isym) + &
-                 at (1, 3) * ftau (3, isym) / dfftp%nr3
+                 at (1, 3) * ft(3, isym)
-           ft2 = at (2, 1) * ftau (1, isym) / dfftp%nr1 + &
+           ft2 = at (2, 1) * ft(1, isym) + &
-                 at (2, 2) * ftau (2, isym) / dfftp%nr2 + &
+                 at (2, 2) * ft(2, isym) + &
-                 at (2, 3) * ftau (3, isym) / dfftp%nr3
+                 at (2, 3) * ft(3, isym)
-           ft3 = at (3, 1) * ftau (1, isym) / dfftp%nr1 + &
+           ft3 = at (3, 1) * ft(1, isym) + &
-                 at (3, 2) * ftau (2, isym) / dfftp%nr2 + &
+                 at (3, 2) * ft(2, isym) + &
-                 at (3, 3) * ftau (3, isym) / dfftp%nr3
+                 at (3, 3) * ft(3, isym)
            !
            WRITE( stdout, '(5x,"cryst.",3x,"s(",i2,") = (",3(i6,5x)," )    f =( ",f10.7," )")') &
-                & isymq, (s(1,ipol,isym), ipol=1,3), DBLE(ftau(1,isym))  / DBLE(dfftp%nr1)
+                & isymq, (s(1,ipol,isym), ipol=1,3), ft(1,isym)
            WRITE( stdout, '(21x," (",3(i6,5x), " )       ( ",f10.7," )")')  &
-                &        (s(2,ipol,isym), ipol=1,3), DBLE(ftau(2,isym))  / DBLE(dfftp%nr2)
+                &        (s(2,ipol,isym), ipol=1,3), ft(2,isym)
            WRITE( stdout, '(21x," (",3(i6,5x)," )       ( ",f10.7," )"/)')  &
-                &        (s(3,ipol,isym), ipol=1,3), DBLE(ftau(3,isym))  / DBLE(dfftp%nr3)
+                &        (s(3,ipol,isym), ipol=1,3), ft(3,isym)
            WRITE( stdout, '(5x,"cart.",4x,"s(",i2,") = (",3f11.7, " )    f =( ",f10.7," )")') &
                 & isymq, (sr(1,ipol,isym), ipol=1,3), ft1
            WRITE( stdout, '(21x," (",3f11.7, " )       ( ",f10.7," )")')    &

HP/src/hp_symdvscf.f90

@@ -16,7 +16,7 @@ SUBROUTINE hp_symdvscf (dvtosym)
   USE constants,        ONLY : tpi
   USE fft_base,         ONLY : dfftp
   USE cell_base,        ONLY : at
-  USE symm_base,        ONLY : s, ftau
+  USE symm_base,        ONLY : s, ft
   USE noncollin_module, ONLY : nspin_lsda, nspin_mag
   USE ions_base,        ONLY : tau
   USE qpoint,           ONLY : xq
@@ -27,9 +27,10 @@ SUBROUTINE hp_symdvscf (dvtosym)
 
   complex(DP) :: dvtosym (dfftp%nr1x, dfftp%nr2x, dfftp%nr3x, nspin_mag)
   ! the potential to be symmetrized
+  integer :: ftau(3,48)
   integer :: is, ri, rj, rk, i, j, k, ipol, isym, irot
   !  counters
-  real(DP) :: gf(3), gf2, n(3), ft(3)
+  real(DP) :: gf(3), gf2, n(3)
   !  temp variables
   complex(DP), allocatable :: dvsym (:,:,:)
   ! the symmetrized potential
@@ -48,6 +49,10 @@ SUBROUTINE hp_symdvscf (dvtosym)
   n(2) = tpi / DBLE(dfftp%nr2)
   n(3) = tpi / DBLE(dfftp%nr3)
   !
+  ftau(1,1:nsymq) = NINT ( ft(1,1:nsymq)*dfftp%nr1 )
+  ftau(2,1:nsymq) = NINT ( ft(2,1:nsymq)*dfftp%nr2 )
+  ftau(3,1:nsymq) = NINT ( ft(3,1:nsymq)*dfftp%nr3 )
+  !
   ! Symmetrize with -q if present (Sq = -q + G)
   !
   IF (minus_q) THEN

KS_Solvers/CG/Makefile

@@ -24,12 +24,4 @@ libcg.a:  $(CG)
 clean :
 	- /bin/rm -f *.o *.a *.d *.i *~ *_tmp.f90 *.mod *.L *.x
 
-# .PHONY forces execution of a rule irrespective of the presence of an
-# updated file with the same name of the rule. In this way, the script 
-# that generates version.f90 always runs, updating the version if you 
-# execute "svn update". The update_version script takes care of not
-# changing the file if the svn version did not change
-
-.PHONY: all clean
-
 include make.depend

KS_Solvers/Davidson/Makefile

@@ -22,12 +22,4 @@ libdavid.a:  $(DAVID)
 clean :
 	- /bin/rm -f *.o *.a *.d *.i *~ *_tmp.f90 *.mod *.L *.x
 
-# .PHONY forces execution of a rule irrespective of the presence of an
-# updated file with the same name of the rule. In this way, the script 
-# that generates version.f90 always runs, updating the version if you 
-# execute "svn update". The update_version script takes care of not
-# changing the file if the svn version did not change
-
-.PHONY: all clean
-
 include make.depend

KS_Solvers/Davidson_RCI/Makefile

@@ -18,12 +18,4 @@ libdavid_rci.a:  $(DAVID_RCI)
 clean :
 	- /bin/rm -f *.o *.a *.d *.i *~ *_tmp.f90 *.mod *.L *.x
 
-# .PHONY forces execution of a rule irrespective of the presence of an
-# updated file with the same name of the rule. In this way, the script 
-# that generates version.f90 always runs, updating the version if you 
-# execute "svn update". The update_version script takes care of not
-# changing the file if the svn version did not change
-
-.PHONY: all clean
-
 include make.depend

KS_Solvers/PPCG/Makefile

@@ -20,12 +20,4 @@ libppcg.a:  $(PPCG)
 clean :
 	- /bin/rm -f *.o *.a *.d *.i *~ *_tmp.f90 *.mod *.L *.x
 
-# .PHONY forces execution of a rule irrespective of the presence of an
-# updated file with the same name of the rule. In this way, the script
-# that generates version.f90 always runs, updating the version if you
-# execute "svn update". The update_version script takes care of not
-# changing the file if the svn version did not change
-
-.PHONY: all clean
-
 include make.depend