Merging org files

src/.gitignore

@@ -8,3 +8,4 @@
 *.so
 Makefile.generated
 test_qmckl
+merged_qmckl.org

src/Makefile

@@ -1,23 +1,24 @@
 CC=gcc -g
-CFLAGS=-fPIC -fexceptions -Wall -Werror -Wpedantic -Wextra 
+CFLAGS=-fPIC -fexceptions -Wall -Werror -Wpedantic -Wextra
 
 FC=gfortran -g
 FFLAGS=-fPIC  -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized  -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan
 
 LIBS=-lgfortran -lm
-
-#CC=icc
-#CFLAGS=-fPIC -g
 #
-#FC=ifort
-#FFLAGS=-fPIC -g
+#CC=icc -xHost
+#CFLAGS=-fPIC -g -O2
 #
-#LIBS=-lm -lifcore -lirc 
+#FC=ifort -xHost
+#FFLAGS=-fPIC -g -O2
+#
+#LIBS=-lm -lifcore -lirc
 
 
 export CC CFLAGS FC FFLAGS LIBS
 
-ORG_SOURCE_FILES=$(wildcard qmckl*.org) test_qmckl.org
+MERGED_ORG=merged_qmckl.org
+ORG_SOURCE_FILES=$(wildcard *.org)
 OBJECT_FILES=$(filter-out $(EXCLUDED_OBJECTS), $(patsubst %.org,%.o,$(ORG_SOURCE_FILES)))
 
 .PHONY: clean
@@ -29,12 +30,15 @@ libqmckl.so: Makefile.generated
 test: Makefile.generated
 	$(MAKE) -f Makefile.generated test
 
-doc:$(ORG_SOURCE_FILES)
-	./create_doc.sh README.org $(ORG_SOURCE_FILES)
+$(MERGED_ORG): $(ORG_SOURCE_FILES)
+	./merge_org.sh
+
+doc:$(MERGED_ORG)
+	./create_doc.sh $(MERGED_ORG)
 
 clean:
-	rm -f qmckl.h test_qmckl_* test_qmckl.c test_qmckl qmckl_*.f90 qmckl_*.c qmckl_*.o qmckl_*.h Makefile.generated libqmckl.so *.html *.fh
+	rm -f qmckl.h test_qmckl_* test_qmckl.c test_qmckl qmckl_*.f90 qmckl_*.c qmckl_*.o qmckl_*.h Makefile.generated libqmckl.so *.html *.fh *.mod
 
-Makefile.generated: $(ORG_SOURCE_FILES) Makefile create_makefile.sh
-	./create_makefile.sh $(ORG_SOURCE_FILES)
+Makefile.generated: $(MERGED_ORG) Makefile create_makefile.sh
+	./create_makefile.sh $(MERGED_ORG) 
 

src/create_doc.sh

@@ -1,23 +1,13 @@
 #!/bin/bash
+INPUT=$1
+#emacs merged_qmckl.org --batch --eval "(require 'htmlize)" -f org-html-export-to-html --kill
+emacs \
+     $INPUT \
+     --batch \
+     --eval "(package-initialize)"  \
+     -f org-html-export-to-html \
+     --kill
 
-# Tangle org files
-
-emacsclient -a "" \
-            --socket-name=org_to_code  \
-            --eval "(load-file \"config.el\")"
-
-for INPUT in $@ ; do
-    echo $INPUT
-    emacsclient \
-        --no-wait \
-        --socket-name=org_to_code \
-        --eval "(find-file \"$INPUT\")" \
-        --eval "(org-html-export-to-html)"
-done
 mv *.html ../docs
 
-emacsclient \
-    --no-wait \
-    --socket-name=org_to_code \
-    --eval '(kill-emacs)'
 

src/create_makefile.sh

@@ -1,24 +1,14 @@
 #!/bin/bash
 
+INPUT=$1
 OUTPUT=Makefile.generated
 
 # Tangle org files
-
-emacsclient -a "" \
-            --socket-name=org_to_code \
-            --eval "(require 'org)"
-
-for INPUT in $@ ; do
-    emacsclient \
-        --no-wait \
-        --socket-name=org_to_code \
-        --eval "(org-babel-tangle-file \"$INPUT\")"
-done
-
-emacsclient \
-    --no-wait \
-    --socket-name=org_to_code \
-    --eval '(kill-emacs)'
+emacs \
+     $INPUT \
+     --batch \
+     -f org-babel-tangle \
+     --kill
 
 
 
@@ -68,7 +58,7 @@ libqmckl.so: \$(OBJECT_FILES)
 %.o: %.c 
 	\$(CC) \$(CFLAGS) -c \$*.c -o \$*.o
 
-%.o: %.f90 
+%.o: %.f90 qmckl_f.o
 	\$(FC) \$(FFLAGS) -c \$*.f90 -o \$*.o
 
 test_qmckl: test_qmckl.c libqmckl.so \$(TESTS) \$(TESTS_F)

src/merge_org.sh

@@ -0,0 +1,12 @@
+#!/bin/bash
+
+for i in README.org \
+             qmckl.org \
+             qmckl_memory.org \
+             qmckl_context.org \
+             qmckl_distance.org \
+             qmckl_ao.org \
+             test_qmckl.org
+do
+    cat $i >> merged_qmckl.org
+done

src/qmckl.org

@@ -12,6 +12,8 @@
 This file produces the =qmckl.h= header file, which is included in all
 other C header files. It is the main entry point to the library.
 
+We also create the =qmckl_f.f90= which is the Fortran equivalent.
+
 #+BEGIN_SRC C :tangle qmckl.h
 #ifndef QMCKL_H
 #define QMCKL_H
@@ -19,6 +21,11 @@ other C header files. It is the main entry point to the library.
 #include <stdint.h>
 #+END_SRC
 
+#+BEGIN_SRC f90 :tangle qmckl_f.f90
+module qmckl
+  use, intrinsic :: iso_c_binding
+#+END_SRC
+
 * Constants
 
 ** Success/failure
@@ -35,6 +42,10 @@ typedef int64_t qmckl_context ;
 
     #+END_SRC
 
+#+BEGIN_SRC f90 :tangle qmckl_f.f90
+integer, parameter :: QMCKL_SUCCESS = 0
+integer, parameter :: QMCKL_FAILURE = 0
+#+END_SRC
 
 ** Precision-related constants
 
@@ -47,6 +58,11 @@ typedef int64_t qmckl_context ;
 #define QMCKL_DEFAULT_RANGE     11
     #+END_SRC
 
+#+BEGIN_SRC f90 :tangle qmckl_f.f90
+integer, parameter :: QMCKL_DEFAULT_PRECISION = 53
+integer, parameter :: QMCKL_DEFAULT_RANGE = 11
+#+END_SRC
+
 * Header files
 
   All the functions expoed in the API are defined in the following
@@ -61,6 +77,13 @@ typedef int64_t qmckl_context ;
 #include "qmckl_ao.h"
    #+END_SRC
 
+#+BEGIN_SRC f90 :tangle qmckl_f.f90
+! include 'qmckl_memory.fh'
+include 'qmckl_context.fh'
+include 'qmckl_distance.fh'
+include 'qmckl_ao.fh'
+#+END_SRC
+
 * End of header
 
 #+BEGIN_SRC C :tangle qmckl.h
@@ -68,3 +91,14 @@ typedef int64_t qmckl_context ;
 #+END_SRC
 
 
+#+BEGIN_SRC f90 :tangle qmckl_f.f90
+end module qmckl
+#+END_SRC
+
+
+* Include all other org files here                                 :noexport:
+  
+#+INCLUDE: qmckl_memory.org
+#+INCLUDE: qmckl_context.org
+#+INCLUDE: qmckl_distance.org
+#+INCLUDE: qmckl_ao.org

src/qmckl_ao.org

@@ -160,10 +160,8 @@ end function qmckl_ao_powers
 *** Test                                                           :noexport:
     #+BEGIN_SRC f90 :comments link :tangle test_qmckl_ao_f.f90
 integer(c_int32_t) function test_qmckl_ao_powers(context) bind(C)
-  use, intrinsic :: iso_c_binding
+  use qmckl
   implicit none
-  include 'qmckl_context.fh'
-  include 'qmckl_ao.fh'
 
   integer(c_int64_t), intent(in), value :: context
   
@@ -401,10 +399,8 @@ end function qmckl_ao_polynomial_vgl
 *** Test                                                           :noexport:
     #+BEGIN_SRC f90 :comments link :tangle test_qmckl_ao_f.f90
 integer(c_int32_t) function test_qmckl_ao_polynomial_vgl(context) bind(C)
-  use, intrinsic :: iso_c_binding
+  use qmckl
   implicit none
-  include 'qmckl_context.fh'
-  include 'qmckl_ao.fh'
 
   integer(c_int64_t), intent(in), value :: context
   
@@ -643,10 +639,8 @@ end function qmckl_ao_gaussians_vgl
 *** Test                                                           :noexport:
     #+BEGIN_SRC f90 :comments link :tangle test_qmckl_ao_f.f90
 integer(c_int32_t) function test_qmckl_ao_gaussians_vgl(context) bind(C)
-  use, intrinsic :: iso_c_binding
+  use qmckl
   implicit none
-  include 'qmckl_context.fh'
-  include 'qmckl_ao.fh'
 
   integer(c_int64_t), intent(in), value :: context