Library development: creation of data types and associated restructuring of the code

.github/workflows/main.yml

@@ -3,7 +3,9 @@ name: CI
 on:
   pull_request:
   push:
-
+    branches:
+    - develop
+
 jobs:
   pre-commit:
     runs-on: ubuntu-20.04
@@ -47,7 +49,8 @@ jobs:
           else
             cp ./.github/workflows/config/make.inc.gfort ./make.inc
           fi
-          make -j default w90chk2chk libs
+          #make -j default w90chk2chk libs
+          make all
       - name: run tests
         env:
           W90BINARYPARALLEL: ${{ matrix.w90-binary-parallel }}

.gitignore

@@ -5,6 +5,7 @@ make.inc
 w90chk2chk.x
 w90spn2spn.x
 libwannier.a
+libwan2.a
 libwannier.so
 libwannier.dylib
 *~

Makefile

@@ -24,22 +24,19 @@ all: wannier lib post w90chk2chk w90pov w90vdw w90spn2spn
 
 doc: thedoc
 
-serialobjs: objdir
-	(cd $(ROOTDIR)/src/obj && $(MAKE) -f $(REALMAKEFILE) serialobjs)
-
-w90chk2chk: objdir serialobjs
+w90chk2chk: objdir 
 	(cd $(ROOTDIR)/src/obj && $(MAKE) -f $(REALMAKEFILE) w90chk2chk)
 
-w90spn2spn: objdir serialobjs
+w90spn2spn: objdir 
 	(cd $(ROOTDIR)/src/obj && $(MAKE) -f $(REALMAKEFILE) w90spn2spn)
 
-wannier: objdir serialobjs
+wannier: objdir 
 	(cd $(ROOTDIR)/src/obj && $(MAKE) -f $(REALMAKEFILE) wannier)
 
-lib: objdir serialobjs
+lib: objdir 
 	(cd $(ROOTDIR)/src/obj && $(MAKE) -f $(REALMAKEFILE) libs)
 
-dynlib: objdir serialobjs
+dynlib: objdir 
 	(cd $(ROOTDIR)/src/obj && $(MAKE) -f $(REALMAKEFILE) dynlibs)
 
 w90pov:
@@ -50,8 +47,8 @@ w90vdw:
 
 libs: lib
 
-post: objdirp
-	(cd $(ROOTDIR)/src/objp && $(MAKE) -f $(REALMAKEFILE) post)
+post: objdir
+	(cd $(ROOTDIR)/src/obj && $(MAKE) -f $(REALMAKEFILE) post)
 
 clean:
 	cd $(ROOTDIR) && rm -f *~
@@ -61,19 +58,14 @@ clean:
 		$(MAKE) -f $(REALMAKEFILE) clean && \
 		cd ../ && rm -rf obj ; \
 	fi )
-	@( cd $(ROOTDIR) && if [ -d src/objp ] ; \
-		then cd src/objp && \
-		$(MAKE) -f $(REALMAKEFILE) clean && \
-		cd ../ && rm -rf objp ; \
-	fi )
 	$(MAKE) -C $(ROOTDIR)/doc/user_guide clean
 	$(MAKE) -C $(ROOTDIR)/doc/tutorial clean
 	$(MAKE) -C $(ROOTDIR)/utility/w90pov clean
 	$(MAKE) -C $(ROOTDIR)/utility/w90vdw clean
 	cd $(ROOTDIR)/test-suite && ./clean_tests
 
 veryclean: clean
-	cd $(ROOTDIR) && rm -f wannier90.x postw90.x libwannier.a w90chk2chk.x w90spn2spn.x
+	cd $(ROOTDIR) && rm -f wannier90.x postw90.x libwannier.a libwan2.a w90chk2chk.x w90spn2spn.x
 	cd $(ROOTDIR)/doc && rm -f user_guide.pdf tutorial.pdf
 	cd $(ROOTDIR)/doc/user_guide && rm -f user_guide.ps
 	cd $(ROOTDIR)/doc/tutorial && rm -f tutorial.ps 
@@ -212,9 +204,4 @@ objdir:
 		then mkdir src/obj ; \
 	fi ) ;
 
-objdirp: 
-	@( cd $(ROOTDIR) && if [ ! -d src/objp ] ; \
-		then mkdir src/objp ; \
-	fi ) ;
-
-.PHONY: wannier default all doc lib libs post clean veryclean thedoc dist test-serial test-parallel dist-lite objdir objdirp serialobjs tests w90spn2spn install
+.PHONY: wannier default all doc lib libs post clean veryclean thedoc dist test-serial test-parallel dist-lite objdir objdirp tests w90spn2spn install

README.install

@@ -85,6 +85,28 @@
   non-optimised BLAS.
      http://www.netlib.org/lapack/
 
+Parallel builds
+---------------
+
+ wannier90.x and postw90.x both support parallel execution using MPI.  wannier90
+ is paralellised over k-points: gamma-only mode is not currently parallelised.
+
+ There are three common ways for using MPI with fortran:
+ 1. "use mpi_f08" uses a complete fortran08 interface with custom types, this
+    allows detailed checking of arguments in MPI function calls
+ 2. "use mpi" uses a fortran90 style interface, limited checking
+ 3. "include 'mpif.h'" uses a legacy interface, no checking at all
+
+ Methods 1 and 2 require module files built by the same version of compiler that
+ is to be used to compile wannier90.
+
+ The specific interface to be used must be chosen by setting COMMS in make.inc
+ to one of "mpi08", "mpi90" or "mpih" (plain "mpi" is the same as "mpi90"). 
+
+ Particularly when wannier90 is to be used in library mode, the MPI interface
+ specified by COMMS must be the same as that used in the calling code; otherwise
+ using the fortran08 is recommended.
+
 
 Linux x86,x86-64
 ----------------

src/Makefile.2

@@ -4,7 +4,7 @@
 
 include ../../make.inc
 
-# Contains definition of OBJS, OBJSLIB, OBJS_POST, LIBRARY, DYNLIBRARY
+# Contains definition of OBJS, OBJS_POST, LIBRARY, DYNLIBRARY
 include ../Makefile.header
 
 POSTDIR = ../postw90/
@@ -15,32 +15,43 @@ else
 COMMS = serial
 endif
 
-ifeq ($(COMMS),mpi)
-TEMP1 = -DMPI
+ifeq ($(COMMS),mpi08)
+TEMP1 = -DMPI -DMPI08
+TEMP2 = $(MPIF90)
+else ifeq ($(COMMS),mpih)
+TEMP1 = -DMPI -DMPIH
+TEMP2 = $(MPIF90)
+else ifeq ($(COMMS),mpi90)
+TEMP1 = -DMPI -DMPI90
+TEMP2 = $(MPIF90)
+else ifeq ($(COMMS),mpi)
+# default to f90 style "use mpi"
+TEMP1 = -DMPI -DMPI90
 TEMP2 = $(MPIF90)
 else
 TEMP1 =
 TEMP2 = $(F90)
 endif
 
 
-wannier libs dynlibs w90chk2chk serialobjs w90spn2spn: POSTOPTS = $(TEMP1)
-wannier libs dynlibs w90chk2chk serialobjs w90spn2spn: COMPILER = $(TEMP2)
+wannier libs dynlibs w90chk2chk w90spn2spn: POSTOPTS = $(TEMP1)
+wannier libs dynlibs w90chk2chk w90spn2spn: COMPILER = $(TEMP2)
 wannier: ../../wannier90.x 
 w90chk2chk: ../../w90chk2chk.x
 w90spn2spn: ../../w90spn2spn.x
 
-serialobjs: $(OBJS)
-
 ../../w90chk2chk.x: $(OBJS) ../w90chk2chk.F90
-	$(COMPILER) ../w90chk2chk.F90 $(LDOPTS) $(OBJS) $(LIBS) -o ../../w90chk2chk.x
+	$(COMPILER) $(POSTOPTS) ../w90chk2chk.F90 $(LDOPTS) $(OBJS) $(LIBS) -o ../../w90chk2chk.x
 
 ../../w90spn2spn.x: $(OBJS) ../w90spn2spn.F90
-	$(COMPILER) ../w90spn2spn.F90 $(LDOPTS) $(OBJS) $(LIBS) -o ../../w90spn2spn.x
+	$(COMPILER) $(POSTOPTS) ../w90spn2spn.F90 $(LDOPTS) $(OBJS) $(LIBS) -o ../../w90spn2spn.x
 
-../../wannier90.x: $(OBJS) ../wannier_prog.F90
-	$(COMPILER) ../wannier_prog.F90 $(POSTOPTS) $(LDOPTS) $(OBJS) $(LIBS) -o ../../wannier90.x
+../../wannier90.x: $(LIBRARYV2) ../wannier_prog.F90
+	$(COMPILER) ../wannier_prog.F90 $(POSTOPTS) $(LDOPTS) $(LIBRARYV2) $(LIBS) -o ../../wannier90.x
 
+$(LIBRARYV2): $(OBJS)
+	$(AR) $(ARFLAGS) $(LIBRARYV2) $(OBJS)
+
 post: POSTOPTS = $(TEMP1)
 post: COMPILER = $(TEMP2)
 post: mpi_test ../../postw90.x
@@ -68,100 +79,119 @@ endif
 
 
 
-libs:     $(LIBRARY)
+libs: $(LIBRARY) $(LIBRARYV2)
 
 dynlibs: $(DYNLIBRARY)
 
-$(LIBRARY): $(OBJS) $(OBJSLIB) 
-	$(AR) $(ARFLAGS) $(LIBRARY) $(OBJSLIB) $(OBJS)
+$(LIBRARY): $(OBJS) $(OBJS_LIBV1)
+	$(AR) $(ARFLAGS) $(LIBRARY) $(OBJS) $(OBJS_LIBV1)
 
-$(DYNLIBRARY): $(OBJS) $(OBJSLIB)
+$(DYNLIBRARY): $(OBJS) $(OBJS) $(OBJS_LIBV1)
 	echo $(COMPILER)
-	$(COMPILER) $(SHAREDLIBFLAGS) $(POSTOPTS) $(LDOPTS) $(OBJS) $(OBJSLIB) $(LIBS) -o $@
+	$(COMPILER) $(SHAREDLIBFLAGS) $(POSTOPTS) $(LDOPTS) $(OBJS) $(OBJS_LIBV1) $(LIBS) -o $@
 
 clean:
 	rm -f *.o *.mod *.MOD *.obj
 
 constants.o: ../constants.F90
 	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../constants.F90
 
-io.o: ../io.F90 constants.o
+comms-abort.o: ../comms-abort.F90 ../../make.inc
+	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../comms-abort.F90
+
+io.o: ../io.F90 constants.o comms-abort.o
 	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../io.F90
 
 utility.o: ../utility.F90  constants.o io.o
 	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../utility.F90
 
-parameters.o: ../parameters.F90 constants.o io.o utility.o comms.o
-	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../parameters.F90
+wannier90_types.o: ../wannier90_types.F90 constants.o io.o
+	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../wannier90_types.F90
 
-hamiltonian.o: ../hamiltonian.F90 ws_distance.o constants.o io.o utility.o parameters.o
+wannier90_readwrite.o: ../wannier90_readwrite.F90 constants.o io.o types.o wannier90_types.o readwrite.o
+	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../wannier90_readwrite.F90
+
+readwrite.o: ../readwrite.F90 types.o constants.o io.o utility.o comms.o
+	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../readwrite.F90
+
+types.o: ../types.F90 constants.o io.o utility.o comms.o
+	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../types.F90
+
+hamiltonian.o: ../hamiltonian.F90 ws_distance.o constants.o io.o utility.o types.o wannier90_types.o
 	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../hamiltonian.F90
 
-overlap.o: ../overlap.F90 constants.o io.o utility.o parameters.o sitesym.o
+overlap.o: ../overlap.F90 constants.o io.o utility.o types.o sitesym.o wannier90_types.o
 	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../overlap.F90
 
-kmesh.o: ../kmesh.F90 constants.o io.o utility.o parameters.o 
+kmesh.o: ../kmesh.F90 constants.o io.o utility.o types.o 
 	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../kmesh.F90
 
-disentangle.o: ../disentangle.F90 constants.o io.o parameters.o sitesym.o comms.o
+disentangle.o: ../disentangle.F90 constants.o io.o types.o sitesym.o comms.o wannier90_types.o
 	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../disentangle.F90
 
-wannierise.o: ../wannierise.F90 hamiltonian.o constants.o io.o utility.o parameters.o sitesym.o comms.o
+wannierise.o: ../wannierise.F90 hamiltonian.o constants.o io.o utility.o types.o sitesym.o comms.o wannier90_types.o wannier90_readwrite.o
 	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../wannierise.F90
 
-plot.o: ../plot.F90 constants.o io.o utility.o parameters.o hamiltonian.o ws_distance.o comms.o
+plot.o: ../plot.F90 constants.o io.o utility.o types.o hamiltonian.o ws_distance.o wannier90_types.o
 	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../plot.F90
 
-ws_distance.o: ../ws_distance.F90 constants.o io.o parameters.o
+ws_distance.o: ../ws_distance.F90 constants.o io.o types.o
 	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../ws_distance.F90
 
-transport.o: ../transport.F90 constants.o io.o parameters.o hamiltonian.o
+transport.o: ../transport.F90 constants.o io.o types.o hamiltonian.o wannier90_types.o
 	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../transport.F90
 
-sitesym.o : ../sitesym.F90 utility.o parameters.o constants.o 
+sitesym.o : ../sitesym.F90 utility.o types.o constants.o wannier90_types.o
 	$(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../sitesym.F90
 
-comms.o: ../comms.F90 constants.o io.o
+comms.o: ../comms.F90 constants.o io.o ../../make.inc
 	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../comms.F90
 
-boltzwann.o: $(POSTDIR)boltzwann.F90 constants.o parameters.o io.o utility.o postw90_common.o get_oper.o wan_ham.o comms.o spin.o dos.o
+boltzwann.o: $(POSTDIR)boltzwann.F90 constants.o types.o io.o utility.o postw90_common.o get_oper.o wan_ham.o comms.o spin.o dos.o postw90_types.o ws_distance.o
 	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c $(POSTDIR)boltzwann.F90
 
-geninterp.o: $(POSTDIR)geninterp.F90 constants.o parameters.o io.o get_oper.o postw90_common.o comms.o utility.o wan_ham.o
+geninterp.o: $(POSTDIR)geninterp.F90 constants.o types.o io.o get_oper.o postw90_common.o comms.o utility.o wan_ham.o postw90_types.o ws_distance.o
 	$(COMPILER) $(POSTOPTS) $(FCOPTS) -c $(POSTDIR)geninterp.F90
 
-get_oper.o: $(POSTDIR)get_oper.F90 parameters.o constants.o comms.o postw90_common.o io.o utility.o
+get_oper.o: $(POSTDIR)get_oper.F90 types.o constants.o comms.o postw90_common.o io.o utility.o postw90_types.o
 	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c $(POSTDIR)get_oper.F90
 
-spin.o: $(POSTDIR)spin.F90 comms.o parameters.o constants.o utility.o postw90_common.o get_oper.o io.o wan_ham.o
+spin.o: $(POSTDIR)spin.F90 comms.o types.o constants.o utility.o postw90_common.o get_oper.o io.o wan_ham.o postw90_types.o ws_distance.o
 	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c $(POSTDIR)spin.F90
 
-dos.o: $(POSTDIR)dos.F90 comms.o parameters.o constants.o utility.o io.o wan_ham.o postw90_common.o get_oper.o spin.o
+dos.o: $(POSTDIR)dos.F90 comms.o types.o postw90_types.o constants.o utility.o io.o wan_ham.o postw90_common.o get_oper.o spin.o ws_distance.o
 	$(COMPILER) $(POSTOPTS) $(FCOPTS) -c $(POSTDIR)dos.F90
 
-kpath.o: $(POSTDIR)kpath.F90 comms.o parameters.o constants.o io.o spin.o berry.o
+kpath.o: $(POSTDIR)kpath.F90 comms.o types.o constants.o io.o spin.o berry.o postw90_types.o ws_distance.o
 	$(COMPILER) $(POSTOPTS) $(FCOPTS) -c $(POSTDIR)kpath.F90
 
-kslice.o: $(POSTDIR)kslice.F90 comms.o parameters.o constants.o io.o spin.o berry.o
+kslice.o: $(POSTDIR)kslice.F90 comms.o types.o constants.o io.o spin.o berry.o postw90_types.o ws_distance.o
 	$(COMPILER) $(POSTOPTS) $(FCOPTS) -c $(POSTDIR)kslice.F90
 
-berry.o: $(POSTDIR)berry.F90 comms.o parameters.o constants.o utility.o postw90_common.o get_oper.o io.o spin.o wan_ham.o
+berry.o: $(POSTDIR)berry.F90 comms.o types.o constants.o utility.o postw90_common.o get_oper.o io.o spin.o wan_ham.o postw90_types.o ws_distance.o
 	$(COMPILER) $(POSTOPTS) $(FCOPTS) -c $(POSTDIR)berry.F90
 
-gyrotropic.o: $(POSTDIR)gyrotropic.F90 comms.o parameters.o constants.o utility.o postw90_common.o get_oper.o io.o spin.o wan_ham.o berry.o
+gyrotropic.o: $(POSTDIR)gyrotropic.F90 comms.o types.o constants.o utility.o postw90_common.o get_oper.o io.o spin.o wan_ham.o berry.o postw90_types.o ws_distance.o
 	$(COMPILER) $(POSTOPTS) $(FCOPTS) -c $(POSTDIR)gyrotropic.F90
 
-wan_ham.o: $(POSTDIR)wan_ham.F90 parameters.o constants.o utility.o postw90_common.o get_oper.o
+wan_ham.o: $(POSTDIR)wan_ham.F90 types.o postw90_types.o constants.o utility.o postw90_common.o get_oper.o ws_distance.o
 	$(COMPILER) $(POSTOPTS) $(FCOPTS) -c $(POSTDIR)wan_ham.F90
 
-postw90_common.o: $(POSTDIR)postw90_common.F90 ws_distance.o comms.o parameters.o utility.o constants.o io.o 
+postw90_common.o: $(POSTDIR)postw90_common.F90 postw90_types.o ws_distance.o comms.o types.o utility.o constants.o io.o
 	$(COMPILER) $(POSTOPTS) $(FCOPTS) -c $(POSTDIR)postw90_common.F90
 
-wannier_lib.o: ./constants.o ./io.o ./utility.o ./parameters.o \
+postw90_types.o: $(POSTDIR)postw90_types.F90 comms.o types.o utility.o constants.o io.o 
+	$(COMPILER) $(POSTOPTS) $(FCOPTS) -c $(POSTDIR)postw90_types.F90
+
+postw90_readwrite.o: $(POSTDIR)postw90_readwrite.F90 comms.o postw90_types.o types.o utility.o constants.o io.o 
+	$(COMPILER) $(POSTOPTS) $(FCOPTS) -c $(POSTDIR)postw90_readwrite.F90
+
+wannier_lib.o: ./constants.o ./io.o ./utility.o ./types.o \
 	./hamiltonian.o ./kmesh.o ./overlap.o ./disentangle.o \
-	./wannierise.o ./plot.o ./transport.o ../wannier_lib.F90
-	 $(COMPILER) $(FCOPTS) -c ../wannier_lib.F90
+	./wannierise.o ./plot.o ./transport.o ./wannier90_types.o \
+	./wannier90_readwrite.o ../wannier_lib.F90
+	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../wannier_lib.F90
 
 
-.PHONY: wannier libs post clean mpi_test serialobjs w90spn2spn
+.PHONY: wannier libs post clean mpi_test w90spn2spn
 

src/Makefile.header

@@ -1,12 +1,15 @@
-OBJS  =  constants.o io.o utility.o parameters.o hamiltonian.o overlap.o \
-	 kmesh.o disentangle.o ws_distance.o wannierise.o plot.o transport.o sitesym.o comms.o
+OBJS  =  constants.o io.o utility.o types.o hamiltonian.o overlap.o kmesh.o disentangle.o \
+        ws_distance.o wannierise.o plot.o transport.o sitesym.o comms.o wannier90_types.o \
+        wannier90_readwrite.o comms-abort.o readwrite.o
 
-OBJSLIB  =  wannier_lib.o
+OBJS_LIBV1 = wannier_lib.o
 
-OBJS_POST  = ws_distance.o parameters.o kmesh.o io.o comms.o utility.o get_oper.o constants.o \
-             postw90_common.o wan_ham.o spin.o dos.o berry.o gyrotropic.o  kpath.o kslice.o boltzwann.o geninterp.o
+OBJS_POST  = ws_distance.o types.o kmesh.o io.o comms.o utility.o get_oper.o constants.o \
+        postw90_common.o wan_ham.o spin.o dos.o berry.o gyrotropic.o kpath.o kslice.o \
+        boltzwann.o geninterp.o postw90_types.o postw90_readwrite.o comms-abort.o readwrite.o
 
 LIBRARY = ../../libwannier.a
+LIBRARYV2 = ../../libwan2.a
 
 ## Dynamic library section
 ## Define some defaults (good for linux) if none is defined in the make.inc