rename library objects with serial/mpi suffix

Makefile

@@ -26,8 +26,8 @@ install: default
 	if [ -f "utility/w90pov/w90pov" ]; then install -m755 "utility/w90pov/w90pov" "$(DESTDIR)$(PREFIX)/bin/w90pov"; fi;
 	if [ -f "utility/w90vdw/w90vdw.x" ]; then install -m755 "utility/w90vdw/w90vdw.x" "$(DESTDIR)$(PREFIX)/bin/w90vdw.x"; fi;
 	install -d $(DESTDIR)$(PREFIX)/lib/
-	if [ -f "libwannier.a" ]; then install -m644 "libwannier.a" "$(DESTDIR)$(PREFIX)/lib/libwannier.a"; fi;
-	if [ -f "libwannier.a" ]; then $(MAKE) pkgconfig; fi;
+	if [ -f "$(LIBRARYV2)" ]; then install -m644 "$(LIBRARYV2)" "$(DESTDIR)$(PREFIX)/lib/$(LIBRARYV2)"; fi;
+	if [ -f "$(LIBRARYV2)" ]; then $(MAKE) pkgconfig; fi;
 
 all: wannier lib post w90chk2chk w90pov w90vdw w90spn2spn
 
@@ -92,7 +92,7 @@ clean:
 	cd $(ROOTDIR)/test-suite && ./clean_tests
 
 veryclean: clean
-	cd $(ROOTDIR) && rm -f wannier90.x postw90.x libwannier.a libwan2.a w90chk2chk.x w90spn2spn.x libwan2-extra.a
+	cd $(ROOTDIR) && rm -f wannier90.x postw90.x libwannier.a w90chk2chk.x w90spn2spn.x libwannier-extra.a
 	cd $(ROOTDIR)/test-suite && ./clean_tests -i
 
 thedoc:

src/Makefile.2

@@ -11,21 +11,22 @@ else
 COMMS = serial
 endif
 
-# Contains definition of OBJS, OBJS_POST, LIBRARY, DYNLIBRARY
-include ../Makefile.header
-
 POSTDIR = ../postw90/
 
 ifeq ($(COMMS),mpi08)
+USEMPI=y
 TEMP1 = -DMPI -DMPI08
 TEMP2 = $(MPIF90)
 else ifeq ($(COMMS),mpih)
+USEMPI=y
 TEMP1 = -DMPI -DMPIH
 TEMP2 = $(MPIF90)
 else ifeq ($(COMMS),mpi90)
+USEMPI=y
 TEMP1 = -DMPI -DMPI90
 TEMP2 = $(MPIF90)
 else ifeq ($(COMMS),mpi)
+USEMPI=y
 # default to f90 style "use mpi"
 TEMP1 = -DMPI -DMPI90
 TEMP2 = $(MPIF90)
@@ -34,6 +35,8 @@ TEMP1 =
 TEMP2 = $(F90)
 endif
 
+# Contains definition of OBJS, OBJS_POST, LIBRARY, DYNLIBRARY
+include ../Makefile.header
 
 wannier libs dynlibs w90chk2chk w90spn2spn: POSTOPTS = $(TEMP1)
 wannier libs dynlibs w90chk2chk w90spn2spn: COMPILER = $(TEMP2)
@@ -112,7 +115,7 @@ library_extra.o : ../library_extra.F90
 c_interface.o : ../c_interface.F90 \
 	library_interface.o comms.o constants.o error_base.o io.o kmesh.o overlap.o plot.o transport.o \
 	types.o wannier90_readwrite.o wannier90_types.o wannierise.o
-	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../c_interface.F90
+	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../c_interface.F90 --std=f2018
 
 constants.o: ../constants.F90
 	 $(COMPILER) $(POSTOPTS) $(FCOPTS) -c ../constants.F90

src/Makefile.header

@@ -20,8 +20,6 @@ WRAPSRC = ../src/constants.F90 ../src/types.F90 ../src/wannier90_readwrite.F90 \
         ../src/library_extra.F90
 #	../src/postw90/postw90_types.F90../src/postw90/pw90_library.F90
 
-LIBRARYV2 = ../../libwan2.a
-LIBRARYV2EXTRA = ../../libwan2-extra.a
 
 ## Dynamic library section
 ## Define some defaults (good for linux) if none is defined in the make.inc
@@ -30,11 +28,17 @@ LIBRARYV2EXTRA = ../../libwan2-extra.a
 ## calling it .so and using -shared often works equally well)
 ## NOTE: if you want to compile the dynamic library, you have to compile
 ## everything with -fPIC usually, on 64bit systems
-DYNLIBRARYEXTENSION ?= so
-SHAREDLIBFLAGS ?=-shared -fPIC
+SHAREDLIBFLAGS ?=-shared -Wl,-soname,libwannier90.so.4 -fPIC
 
 ## Define the filename
-DYNLIBBASE = wannier_$(COMMS)
-DYNLIBEXTRABASE = wannier-extra_$(COMMS)
-DYNLIBRARY = lib$(DYNLIBBASE).$(DYNLIBRARYEXTENSION)
-DYNLIBRARYEXTRA = lib$(DYNLIBEXTRABASE).$(DYNLIBRARYEXTENSION)
+ifdef USEMPI
+  LIBSUFFIX=mpi
+else
+  LIBSUFFIX=serial
+endif
+
+DYNLIBBASE = wannier90_$(LIBSUFFIX)
+LIBRARYV2 =       ../../libwannier90_$(LIBSUFFIX).a
+LIBRARYV2EXTRA =  ../../libwannier90-extra_$(LIBSUFFIX).a
+DYNLIBRARY =            libwannier90_$(LIBSUFFIX).so.4
+DYNLIBRARYEXTRA =       libwannier90-extra_$(LIBSUFFIX).so.4

src/wannier90.h

@@ -1,5 +1,5 @@
-#ifndef __wannier90_h__
-#define __wannier90_h__
+#ifndef WANNIER90_H
+#define WANNIER90_H
 
 #include <ISO_Fortran_binding.h>
 #include <string.h>

test-suite/libv2-demo2/makefile

@@ -1,7 +1,7 @@
 include ../../make.inc
 .cc.o:
-	$(CXX) -I ../../src -c $< 
+	$(CXX) -g -I ../../src -c $<  -fpermissive
 wannier_c.x : wannier.o ../../libwan2.a
-	$(CXX)  wannier.o ../../libwan2.a $(LIBS) -lgfortran -o $@
+	$(CXX) -g  wannier.o ../../libwan2.a $(LIBS) -lgfortran -o $@ -fpermissive
 clean:
 	@rm wannier.o wannier_c.x

test-suite/libv2-demo2/test.cc

@@ -0,0 +1,4 @@
+
+extern "C" {
+        #include "wannier90.h"
+}

test-suite/libv2-demo2/wannier.cc

@@ -1,5 +1,9 @@
-#include "wannier90.hh"
+
+extern "C" {
+        #include "wannier90.h"
+}
 #include <cassert>
+#include <complex>
 #include <filesystem>
 #include <fstream>
 #include <iomanip>
@@ -62,25 +66,29 @@ int main(int argc, char* argv[]) {
         int nb = nband(filestring);
         if (nb == 0) nb = nw; // not specified in input
 
+
+
         ///////////// LIBRARY
 
-        void* w90glob = w90_create(); // allocate an instance of the library data block
+        w90_data w90glob;
+        w90_create(w90glob); 
 
-        cset_option(w90glob, "kpoints", &kpt[0][0], nk, 3);
-        cset_option(w90glob, "mp_grid", nkabc);
-        cset_option(w90glob, "num_bands", nb);
-        cset_option(w90glob, "num_kpts", nk);
-        cset_option(w90glob, "num_wann", nw);
-        cset_option(w90glob, "unit_cell_cart", &uc[0][0], 3, 3);
+        w90_set_option_double2d(w90glob, "kpoints", &kpt[0][0], nk, 3);
+        w90_set_option_int1d(w90glob, "mp_grid", nkabc, 3);
+        w90_set_option_int(w90glob, "num_bands", nb);
+        w90_set_option_int(w90glob, "num_kpts", nk);
+        w90_set_option_int(w90glob, "num_wann", nw);
+        w90_set_option_double2d(w90glob, "unit_cell_cart", &uc[0][0], 3, 3);
 
         int ierr;
-        cinput_setopt(w90glob, root.c_str(), ierr); // process necessary library options
-        assert(ierr == 0);
-        cinput_reader(w90glob, ierr); // process any other options
+        w90_input_setopt(w90glob, root.c_str(), ierr); // process necessary library options
+
+        w90_input_reader_c(w90glob, ierr); // process any other options
         assert(ierr == 0);
 
         int nnfd;
-        cget_nn(w90glob, nnfd); // return number of NN in FD scheme
+        w90_get_nn_c(w90glob, &nnfd); // return number of NN in FD scheme
+        cout << nnfd <<endl;
 
         // prepare nnkp and gkpb arrans
         // horrible contortions to make multidimensional arrays...
@@ -101,8 +109,8 @@ int main(int argc, char* argv[]) {
                 }
         }
 
-        cget_nnkp(w90glob, &nnkp[0][0]); // return indexes of NN k-points in FD scheme
-        cget_gkpb(w90glob, &gkpb[0][0][0]);
+        w90_get_nnkp_c(w90glob, &nnkp[0][0]); // return indexes of NN k-points in FD scheme
+        w90_get_gkpb_c(w90glob, &gkpb[0][0][0]);
 
         // printout nnkp data for testing
         for (int i = 0; i < nk; ++i) {
@@ -120,10 +128,10 @@ int main(int argc, char* argv[]) {
         complex<double>* umat = new complex<double>[nw * nw * nk];
         double* edata = new double[nb * nk];
 
-        cset_m_local(w90glob, mdata); // m matrix
-        cset_u_matrix(w90glob, umat); // results returned here
-        cset_u_opt(w90glob, adata);   // initial projections
-        cset_eigval(w90glob, edata);  // contains eigenvalues
+        w90_set_m_local_c(w90glob, mdata); // m matrix
+        w90_set_u_matrix_c(w90glob, umat); // results returned here
+        w90_set_u_opt_c(w90glob, adata);   // initial projections
+        w90_set_eigval_c(w90glob, edata);  // contains eigenvalues
 
         fn = root + ".mmn";
         readm(fn, nnkp, gkpb, nk, nb, nnfd, mdata);
@@ -134,15 +142,17 @@ int main(int argc, char* argv[]) {
         fn = root + ".eig";
         if (filesystem::exists(fn)) reade(fn, nk, nb, edata);
 
-        cdisentangle(w90glob, ierr);
-        cproject(w90glob, ierr);
+        w90_disentangle_c(w90glob, ierr);
+        w90_project_overlap_c(w90glob, ierr);
         assert(ierr == 0);
 
-        cwannierise(w90glob, ierr);
+        w90_wannierise_c(w90glob, ierr);
         assert(ierr == 0);
 
-        //        cget_centres(w90glob, wannier_ctr);
-        //       cget_spreads(w90glob, wannier_spr);
+        double wannier_ctr[nw];
+        double wannier_spr[nw];
+        w90_get_centres_c(w90glob, wannier_ctr);
+        w90_get_spreads_c(w90glob, wannier_spr);
         w90_delete(w90glob);
 
         return 0;