Updated after publication of the unfolding-density operator paper, Ph…

…ys. Rev. B. 91, 041116(R) (2015).
band-unfolding · Jan 28, 2015 · da7bde2 · da7bde2
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diff --git a/README b/README
@@ -1,8 +1,8 @@
 ======================================================================================
              BandUP: Band Unfolding code for Plane-wave based calculations           
-              Please visit www.ifm.liu.se/theomod/compphys/band-unfolding                          
+              Please visit www.ifm.liu.se/theomod/compphys/band-unfolding           
 ======================================================================================
-Copyright (C) 2013, 2014 Paulo V. C. Medeiros - [email protected]
+Copyright (C) 2013-2015 Paulo V. C. Medeiros - [email protected]
 
 BandUP is free software: you can redistribute it and/or modify
 it under the terms of the GNU General Public License as published by
@@ -23,7 +23,8 @@ Plane-wave codes currently supported by BandUP
     * At the moment, BandUP can parse wavefunctions generated by: 
         * VASP
         * Quantum ESPRESSO
-    * Do contact me if you would like to have support to the pw code you use. 
+    * Feel free to contact me if you use another plane-wave code and would like to have 
+      support to it added in BandUP
         * As usual, I'll do my best to help you out.
         * Of course, you can also collaborate by writing/sending me a routine to read 
           the wavefunctions produced by your code. If you already have a routine, then
@@ -38,58 +39,54 @@ How to compile BandUP
     * This should work in most Unix environments with Intel compilers installed. 
         * Do check, however, the system requirements below if you have any problem.
 
-
 ======================================================================================
 System requirements:
 ======================================================================================
     * Preferably Linux
         * Might work in other environments based on Unix
     * Fortran 90 and C compilers
         * Preferably Intel compilers (ifort and icc), version 12.1.4 (or higher)
-    * Python 2.7 (or higher) for the post-processing utilities
+    * Python 2.7.x for the post-processing utilities
         * You will need to have the following packages installed 
           (you probably already have most of them):
             * numpy 
             * scipy
             * matplotlib
-            * argparse
-            * heapq
         * Please let me know if I've forgotten to list any other package!
     * Optional: PyQt4
             * PyQt4 is needed only if you want to use the graphical user interface 
               (GUI) version of the plotting tool.
             * If the GUI doesn't work with you, you can keep using the plotting tool 
               in the command line, just as usual.
 
+======================================================================================
+Publications:
+======================================================================================
+    * If you use BandUP (or any part or modified version of it) in your work, please:
+          * State that you've used the BandUP code (or a modified version fo it)
+          * Read and cite the following papers (and the appropriate references therein):
+
+            >>> Phys. Rev. B 89, 041407(R) (2014) <http://dx.doi.org/10.1103/PhysRevB.89.041407>
+            >>> Phys. Rev. B 91, 041116(R) (2015) <http://dx.doi.org/10.1103/PhysRevB.91.041116>
 
 
 ======================================================================================
 Tips:
 ======================================================================================
-    * It might be handy to include the BandUP_bin folder in your PATH. By doing so,
-      you'll be able to use BandUP in whataver folder you're working at.
     * BandUP accepts some optional command line arguments and flags. To know them, 
       run the code with the flag '-help'.
     * Since the plotting tool has a lot of different options, I've given it a GUI:
           utils/post_unfolding/plot/plotting_tool_GUI/BandUP_plot_GUI.pyw
       You'll find a symlink to it (bandup_plot) in the BandUP_bin folder.
       * The GUI requires that you have PyQt4 in you python install.
       * If you move the BandUP_plot_GUI.pyw file, move the BandUP_plot_GUI.ui too.
-
+    * It might be handy to include the directory BandUP_bin in your PATH. By doing so,
+      you'll be able to use BandUP in whataver folder you're working at.
 
 
 ======================================================================================
 Please mind that:
 ======================================================================================
-    * If you use BandUP (or any part of it) in your work, please state that you've
-      used the BandUP code (or a modified version fo it), and read and cite our paper: 
-                     >>> Phys. Rev. B 89, 041407(R) (2014).
-
-    * Additionally, if you perform unfolding along with calculations employing spinor 
-      eigenstates (noncollinear magnetism, spin-orbit coupling, etc), then you should
-      also read and cite our paper that describes the methodology used:
-         >>> arXiv:1409.5343, Submitted (2014) <http://arxiv.org/abs/1409.5343>
-
     * Although I've tried to make the compilation as simple as possible - and it has 
       indeed worked fine so far with many combinations of compilers, computers, and 
       operating systems, I cannot guarantee that it will always work smoothly. 
@@ -100,7 +97,6 @@ Please mind that:
       using other versions of ifort/icc (and *maybe* even other non-intel compilers), 
       but I cannot, unfortunatelly, guarantee that it will work in 100% of the cases.
     * Of course, I'll try my best to help you out in case you do have problems.
-    * The support to two-component spinor-like wavefunctions is still under test.
     * Last, but not least: Always check the results with a critical eye, specially 
       if they don't look the way you think they are supposed to. Please notify me if 
       weird stuff happens and you think it's the code's fault!

diff --git a/src/band_unfolding_routines_mod.f90 b/src/band_unfolding_routines_mod.f90
@@ -1,4 +1,4 @@
-!! Copyright (C) 2013, 2014 Paulo V. C. Medeiros
+!! Copyright (C) 2013-2015 Paulo V. C. Medeiros
 !!
 !! This file is part of BandUP: Band Unfolding code for Plane-wave based calculations.
 !!
@@ -15,14 +15,6 @@
 !! You should have received a copy of the GNU General Public License
 !! along with BandUP.  If not, see <http://www.gnu.org/licenses/>.
 
-!/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-! module band_unfolding
-! ===================
-! This module contains the routines that are directly related to the unfolding
-! of the bands.
-!/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
-
 !===============================================================================
 ! MODULE: band_unfolding 
 !
@@ -625,6 +617,7 @@ end subroutine get_delta_Ns_for_output
 subroutine calc_rho(rho, delta_N, pc_ener, delta_e, wf, &
                     selected_coeff_indices, std_dev, add_elapsed_time_to)
 !! Copyright (C) 2014 Paulo V. C. Medeiros
+!! rho is the 'unfolding-density operator', defined in Phys. Rev. B. 91, 041116(R) (2015)
 !! Please make sure that delta_N /= 0 before calling this subroutine
 implicit none
 complex(kind=kind_cplx_coeffs), dimension(:,:), allocatable, intent(out) :: rho

diff --git a/src/constants_and_types_mod.f90 b/src/constants_and_types_mod.f90
@@ -1,4 +1,4 @@
-!! Copyright (C) 2013, 2014 Paulo V. C. Medeiros
+!! Copyright (C) 2013-2015 Paulo V. C. Medeiros
 !!
 !! This file is part of BandUP: Band Unfolding code for Plane-wave based calculations.
 !!
@@ -15,7 +15,6 @@
 !! You should have received a copy of the GNU General Public License
 !! along with BandUP.  If not, see <http://www.gnu.org/licenses/>.
 
-
 !===============================================================================
 ! MODULE: constants_and_types 
 !

diff --git a/src/general_io_mod.f90 b/src/general_io_mod.f90
@@ -1,4 +1,4 @@
-!! Copyright (C) 2013, 2014 Paulo V. C. Medeiros
+!! Copyright (C) 2013-2015 Paulo V. C. Medeiros
 !!
 !! This file is part of BandUP: Band Unfolding code for Plane-wave based calculations.
 !!
@@ -36,17 +36,23 @@ module general_io
           file_for_pc_reduced_to_prim_cell, file_for_SC_reduced_to_prim_cell
 
 integer, parameter :: str_len=256
-character(len=30), parameter :: package_version="2.5.0 (BETA), 2014-12-12"
-character(len=str_len), parameter :: file_header_BandUP="# File created by BandUP - Band Unfolding code for Plane-wave based calculations, &
-                                                        V"//trim(adjustl(package_version)), &
-                                     file_header_BandUP_short="# File created by BandUP, V"//trim(adjustl(package_version)), &
-                                     file_for_pc_reduced_to_prim_cell="BandUP_suggestion_of_pc_for_your_reference_unit_cell.POSCAR", &
-                                     file_for_SC_reduced_to_prim_cell="BandUP_suggestion_of_smaller_SC_based_on_your_input_SC.POSCAR"
+character(len=30), parameter :: package_version="2.5.0, 2015-01-28"
+character(len=str_len), parameter :: file_header_BandUP="# File created by BandUP - &
+                                                         Band Unfolding code for &
+                                                         Plane-wave based calculations, &
+                                                         V"//trim(adjustl(package_version)), &
+                                     file_header_BandUP_short="# File created by BandUP, &
+                                                               V"//trim(adjustl(package_version)),&
+                                     file_for_pc_reduced_to_prim_cell="BandUP_suggestion_of_pc_&
+                                                                       for_your_reference_unit_&
+                                                                       cell.POSCAR", &
+                                     file_for_SC_reduced_to_prim_cell="BandUP_suggestion_of_&
+                                                                       smaller_SC_based_on_your_&
+                                                                       input_SC.POSCAR"
 
 !! Functions and subroutines
 CONTAINS 
 
-
 function available_io_unit(min_unit,max_unit) result(unit_num)
 ! Returns a number unit_num which can be safely used in statements like
 ! open(file=unit_num)