Added support to ABINIT.

band-unfolding · Mar 18, 2015 · 05b00c3 · 05b00c3
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diff --git a/README → README.md b/README → README.md
@@ -1,8 +1,9 @@
-======================================================================================
+<!-- ============================================================================= -->
              BandUP: Band Unfolding code for Plane-wave based calculations           
-              Please visit www.ifm.liu.se/theomod/compphys/band-unfolding           
 ======================================================================================
-Copyright (C) 2013-2015 Paulo V. C. Medeiros - paume@ifm.liu.se
+### Please visit http://www.ifm.liu.se/theomod/compphys/band-unfolding
+
+#### Copyright (C) 2013-2015 Paulo V. C. Medeiros - paume@ifm.liu.se
 
 BandUP is free software: you can redistribute it and/or modify
 it under the terms of the GNU General Public License as published by
@@ -17,34 +18,35 @@ GNU General Public License for more details.
 You should have received a copy of the GNU General Public License
 along with BandUP.  If not, see <http://www.gnu.org/licenses/>.
 
-======================================================================================
+<!-- ============================================================================= -->
 Plane-wave codes currently supported by BandUP
-======================================================================================
+--------------------------------------------------------------------------------------
     * At the moment, BandUP can parse wavefunctions generated by: 
         * VASP
         * Quantum ESPRESSO
+        * ABINIT
     * 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
           we'd only need to write an interface to it :)
 
-======================================================================================
+<!-- ============================================================================= -->
 How to compile BandUP
-======================================================================================
-    * To compile BandUP, run the "build.sh" script: ./build.sh
+--------------------------------------------------------------------------------------
+    * Run the "build.sh" script: ./build.sh
     * A folder named "BandUP_bin" will be created.
         * You'll find the executable for BandUP in it.
     * 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
+    * Fortran 95 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
         * You will need to have the following packages installed 
@@ -59,20 +61,26 @@ System requirements:
             * 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)
+          * 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>
 
+          * An appropriate way of acknowledging the use of BandUP in your publications 
+            would be, for instance, adding a sentence like 
+                    "The unfolding has been performed using the BandUP code" ,
+            followed by the citation to our papers.
 
-======================================================================================
+
+<!-- ============================================================================= -->
 Tips:
-======================================================================================
+--------------------------------------------------------------------------------------
     * 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:
@@ -84,9 +92,9 @@ Tips:
       you'll be able to use BandUP in whataver folder you're working at.
 
 
-======================================================================================
+<!-- ============================================================================= -->
 Please mind that:
-======================================================================================
+--------------------------------------------------------------------------------------
     * 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. 

diff --git a/src/Makefile b/src/Makefile
@@ -19,13 +19,15 @@ FCFLAGS += -O2 -no-ipo # ipo was causing a few problems.
 # Enable/disable warnings and remarks
 FCFLAGS += -diag-disable remark
 
+
 # Aliases
 current_dir = $(shell pwd)
 BandUP_src_folder = $(current_dir)
 cla_folder = $(BandUP_src_folder)/external/claf90
 spglib_folder = $(BandUP_src_folder)/external/spglib-1.5.2
 vasp_related_modules_folder = $(BandUP_src_folder)/vasp_related_modules
 qe_related_modules_folder = $(BandUP_src_folder)/qe_related_modules
+abinit_related_modules_folder = $(BandUP_src_folder)/abinit_related_modules
 espresso_folder = $(BandUP_src_folder)/external/espresso-5.1_modules_for_BandUP
 QE_modules=$(espresso_folder)/Modules
 QE_iotk=$(espresso_folder)/iotk/src
@@ -44,6 +46,7 @@ vpath %.f90 $(spglib_folder)/example
 vpath %.f90 $(BandUP_src_folder)
 vpath %.f90 $(vasp_related_modules_folder)
 vpath %.f90 $(qe_related_modules_folder)
+vpath %.f90 $(abinit_related_modules_folder)
 
 # List of executables to be built within the package
 SRC = main_BandUP.f90
@@ -55,24 +58,26 @@ EXE = BandUP.x
 all: $(EXE)
 
 cla.o: kinds.o
-cla_wrappers_mod.o: kinds.o cla.o constants_and_types_mod.o
 math_mod.o: constants_and_types_mod.o spglib_f08.o
-general_io_mod.o: constants_and_types_mod.o cla_wrappers_mod.o math_mod.o
+general_io_mod.o: constants_and_types_mod.o math_mod.o
+cla_wrappers_mod.o: general_io_mod.o kinds.o cla.o constants_and_types_mod.o
 read_vasp_files_mod.o: constants_and_types_mod.o math_mod.o general_io_mod.o strings_mod.o
 write_vasp_files_mod.o: constants_and_types_mod.o math_mod.o general_io_mod.o strings_mod.o
-read_wavecar_mod.o: constants_and_types_mod.o cla_wrappers_mod.o math_mod.o general_io_mod.o
+read_wavecar_mod.o: constants_and_types_mod.o math_mod.o general_io_mod.o
 read_qe_wavefunctions_mod.o: constants_and_types_mod.o cla_wrappers_mod.o math_mod.o general_io_mod.o
+read_abinit_wavefunctions_mod.o: constants_and_types_mod.o math_mod.o general_io_mod.o
 io_routines_mod.o: constants_and_types_mod.o math_mod.o cla_wrappers_mod.o strings_mod.o \
                    general_io_mod.o read_vasp_files_mod.o write_vasp_files_mod.o \
-                   read_wavecar_mod.o read_qe_wavefunctions_mod.o
+                   read_wavecar_mod.o read_qe_wavefunctions_mod.o read_abinit_wavefunctions_mod.o
 band_unfolding_routines_mod.o: constants_and_types_mod.o cla_wrappers_mod.o math_mod.o \
                                general_io_mod.o io_routines_mod.o
 $(OBJ): cla.o kinds.o constants_and_types_mod.o cla_wrappers_mod.o spglib_f08.o math_mod.o \
         io_routines_mod.o read_wavecar_mod.o read_vasp_files_mod.o write_vasp_files_mod.o \
-        read_qe_wavefunctions_mod.o band_unfolding_routines_mod.o
+        read_qe_wavefunctions_mod.o read_abinit_wavefunctions_mod.o band_unfolding_routines_mod.o
 $(EXE): cla.o kinds.o constants_and_types_mod.o cla_wrappers_mod.o spglib_f08.o math_mod.o \
         band_unfolding_routines_mod.o general_io_mod.o read_wavecar_mod.o read_vasp_files_mod.o \
-        read_qe_wavefunctions_mod.o write_vasp_files_mod.o strings_mod.o io_routines_mod.o $(OBJ)
+        read_qe_wavefunctions_mod.o read_abinit_wavefunctions_mod.o write_vasp_files_mod.o \
+        strings_mod.o io_routines_mod.o $(OBJ)
 # ======================================================================
 # General rules
 # ======================================================================