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https://github.com/TREX-CoE/qmckl.git
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Removed iso-c-bindings in C. Will be done for Fortran
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parent
baf48d1987
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10
src/Makefile
10
src/Makefile
@ -6,7 +6,12 @@ FFLAGS=
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SOURCE_FILES=$(wildcard *.org)
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%.c %_f.f90 %.h: %.c.org
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.PHONY: clean
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%.c %.h: %.org
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emacs --quick --no-init-file --batch --eval "(require 'org)" --eval '(org-babel-tangle-file "$^")'
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%.c %.h %_f.f90: %.org
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emacs --quick --no-init-file --batch --eval "(require 'org)" --eval '(org-babel-tangle-file "$^")'
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%.o: %.c
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@ -15,4 +20,7 @@ SOURCE_FILES=$(wildcard *.org)
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%.o: %.f90
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$(FC) $(FFLAGS) -c $*.f90 -o $*.o
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clean:
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rm -f qmckl_*.f90 qmckl_*.c qmckl_*.o qmckl_*.h
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@ -2,17 +2,50 @@
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** Introduction
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Source files are written in org-mode format, to provide useful
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comments and LaTex formulas close to the code. There exists multiple
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possibilities to convert org-mode files into different formats such as
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HTML or pdf.
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The main objective of present library is documentation. Therefore,
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literate programming is particularly adapted in this context.
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Source files are written in org-mode format, to provide useful
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comments and LaTex formulas close to the code. There exists multiple
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possibilities to convert org-mode files into different formats such as
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HTML or pdf.
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For a tutorial on literate programming with org-mode, follow
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[[http://www.howardism.org/Technical/Emacs/literate-programming-tutorial.html][this link]].
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The code is extracted from the org files using Emacs in the =Makefile=,
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and then the produced files are compiled.
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The code is extracted from the org files using Emacs as a command-line
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tool in the =Makefile=, and then the produced files are compiled.
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For a better experience, editing can be done with Emacs. Note that
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Emacs can behave like Vim when switched into ``Evil'' mode.
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*** Source code editing
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Any text editor can be used to edit org-mode files. For a better
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user experience Emacs is recommended.
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For users hating Emacs, it is good to know that Emacs can behave
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like Vim when switched into ``Evil'' mode. There also exists
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[[https://www.spacemacs.org][Spacemacs]] which is particularly well adapted to Vim users.
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For users with a preference for Jupyter notebooks, the following
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script can convert jupyter notebooks to org-mode files:
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#+BEGIN_SRC sh tangle: nb_to_org.sh
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#!/bin/bash
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# $ nb_to_org.sh notebook.ipynb
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# produces the org-mode file notebook.org
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set -e
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nb=$(basename $1 .ipynb)
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jupyter nbconvert --to markdown ${nb}.ipynb --output ${nb}.md
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pandoc ${nb}.md -o ${nb}.org
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rm ${nb}.md
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#+END_SRC
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And pandoc can convert multiple markdown formats into org-mode.
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*** Writing in Fortran
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The Fortran source files should provide a C interface using
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iso-c-binding. The name of the Fortran source files should end
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with =_f.f90= to be properly handled by the Makefile.
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** Documentation
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- [[qmckl_context.c.org][Context]]
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@ -1,7 +1,9 @@
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# -*- mode: org -*-
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#+TITLE: Context
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This file is written in C because it is more natural to express the context in
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C than in Fortran. This file also produces the Fortran binding.
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C than in Fortran.
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#+BEGIN_SRC C :tangle qmckl_context.c
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@ -15,10 +17,12 @@ C than in Fortran. This file also produces the Fortran binding.
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is stored in the following data structure, which can't be seen
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outside of the library.
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#+BEGIN_SRC C :tangle qmckl_context.h
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#define QMCKL_DEFAULT_PRECISION 53
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#define QMCKL_DEFAULT_RANGE 2
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/* 64-bit integer */
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typedef long long int qmckl_context ;
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#+END_SRC
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@ -31,15 +35,17 @@ typedef struct qmckl_context_struct_ {
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} qmckl_context_struct;
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#+END_SRC
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To create a new context, use =qmckl_context_create()=. If the creation
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failed, the function returns 0. On success, a pointer to a context
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is returned as a long integer.
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** =qmckl_context_create=
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#+BEGIN_SRC C :tangle qmckl_context.h
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To create a new context, use =qmckl_context_create()=. If the creation
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failed, the function returns =0=. On success, a pointer to a context
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is returned as a 64-bit integer.
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#+BEGIN_SRC C :tangle qmckl_context.h
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qmckl_context qmckl_context_create();
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#+END_SRC
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#+END_SRC
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#+BEGIN_SRC C :tangle qmckl_context.c
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#+BEGIN_SRC C :tangle qmckl_context.c
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qmckl_context qmckl_context_create() {
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qmckl_context_struct* context;
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@ -55,30 +61,15 @@ qmckl_context qmckl_context_create() {
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return (qmckl_context) context;
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}
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#+END_SRC
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#+END_SRC
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#+BEGIN_SRC fortran :tangle qmckl_context_f.f90
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integer(8) function qmckl_context_create()
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use, intrinsic :: iso_c_binding
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implicit none
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** =qmckl_context_copy=
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interface
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integer(c_long_long) function c_qmckl_context_create() &
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bind(C, name='qmckl_context_create')
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use, intrinsic :: iso_c_binding, only : c_long_long
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end function
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end interface
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qmckl_context_create = c_qmckl_context_create()
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end
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#+END_SRC
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#+BEGIN_SRC C :tangle qmckl_context.h
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#+BEGIN_SRC C :tangle qmckl_context.h
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qmckl_context qmckl_context_copy(qmckl_context context);
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#+END_SRC
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#+END_SRC
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#+BEGIN_SRC C :tangle qmckl_context.c
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#+BEGIN_SRC C :tangle qmckl_context.c
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qmckl_context qmckl_context_copy(qmckl_context context) {
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qmckl_context_struct* old_context;
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@ -97,40 +88,24 @@ qmckl_context qmckl_context_copy(qmckl_context context) {
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return (qmckl_context) new_context;
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}
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#+END_SRC
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#+BEGIN_SRC fortran :tangle qmckl_context_f.f90
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integer(8) function qmckl_context_copy(context)
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use, intrinsic :: iso_c_binding
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implicit none
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integer(8), intent(in) :: context
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interface
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integer(c_long_long) function c_qmckl_context_copy(context) &
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bind(C, name='qmckl_context_copy')
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use, intrinsic :: iso_c_binding, only : c_long_long
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integer(c_long_long), intent(in) :: context
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end function
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end interface
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qmckl_context_copy = c_qmckl_context_copy(context)
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end
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#+END_SRC
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#+END_SRC
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* Precision
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The following functions set the expected required precision and range.
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=precision= should be an integer between 2 and 53, and =range= should be
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an integer between 2 and 11.
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These functions return 0 upon success.
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The following functions set and get the expected required precision
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and range. =precision= should be an integer between 2 and 53, and
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=range= should be an integer between 2 and 11.
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The setter functions functions return a new context as a 64-bit integer.
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The getter functions return the value, as a 32-bit integer.
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#+BEGIN_SRC C :tangle qmckl_context.h
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** =qmckl_context_set_precision=
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#+BEGIN_SRC C :tangle qmckl_context.h
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qmckl_context qmckl_context_set_precision(qmckl_context context, int precision);
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#+END_SRC
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#+END_SRC
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#+BEGIN_SRC C :tangle qmckl_context.c
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#+BEGIN_SRC C :tangle qmckl_context.c
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qmckl_context qmckl_context_set_precision(qmckl_context context, int precision) {
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qmckl_context_struct* ctx;
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@ -141,14 +116,14 @@ qmckl_context qmckl_context_set_precision(qmckl_context context, int precision)
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ctx->precision = precision;
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return (qmckl_context) ctx;
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}
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#+END_SRC
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#+END_SRC
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#+BEGIN_SRC C :tangle qmckl_context.h
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** =qmckl_context_set_range=
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#+BEGIN_SRC C :tangle qmckl_context.h
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qmckl_context qmckl_context_set_range(qmckl_context context, int range);
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#+END_SRC
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#+END_SRC
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#+BEGIN_SRC C :tangle qmckl_context.c
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#+BEGIN_SRC C :tangle qmckl_context.c
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qmckl_context qmckl_context_set_range(qmckl_context context, int range) {
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qmckl_context_struct* ctx;
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@ -159,7 +134,35 @@ qmckl_context qmckl_context_set_range(qmckl_context context, int range) {
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ctx->range = range;
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return (qmckl_context) ctx;
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}
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#+END_SRC
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#+END_SRC
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** =qmckl_context_get_precision=
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#+BEGIN_SRC C :tangle qmckl_context.h
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int qmckl_context_get_precision(qmckl_context context);
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#+END_SRC
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#+BEGIN_SRC C :tangle qmckl_context.c
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int qmckl_context_get_precision(qmckl_context context) {
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qmckl_context_struct* ctx;
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ctx = (qmckl_context_struct*) context;
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return ctx->precision;
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}
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#+END_SRC
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** =qmckl_context_get_range=
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#+BEGIN_SRC C :tangle qmckl_context.h
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int qmckl_context_get_range(qmckl_context context);
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#+END_SRC
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#+BEGIN_SRC C :tangle qmckl_context.c
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int qmckl_context_get_range(qmckl_context context) {
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qmckl_context_struct* ctx;
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ctx = (qmckl_context_struct*) context;
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return ctx->range;
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}
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#+END_SRC
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