mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2025-01-03 10:06:09 +01:00
Added f90 example file
This commit is contained in:
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1
src/.gitignore
vendored
1
src/.gitignore
vendored
@ -1,5 +1,6 @@
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*.o
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*.c
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*.f90
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*.h
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*~
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*.so
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@ -4,8 +4,10 @@ CFLAGS=-fPIC -fexceptions -Wall -Werror -Wpedantic -Wextra -g
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FC=gfortran
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FFLAGS=-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
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LIBS=-lgfortran -lm
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export CC CFLAGS FC FFLAGS
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export CC CFLAGS FC FFLAGS LIBS
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ORG_SOURCE_FILES=$(wildcard qmckl*.org) test_qmckl.org
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OBJECT_FILES=$(filter-out $(EXCLUDED_OBJECTS), $(patsubst %.org,%.o,$(ORG_SOURCE_FILES)))
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@ -179,11 +179,20 @@ rm ${nb}.md
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As QMCkl is a general purpose library, multiple algorithms should
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be implemented adapted to different problem sizes.
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** Rules for the API
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- =stdint= should be used for integers (=int32_t=, =int64_t=)
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- integers used for counting should always be =int64_t=
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- floats should be by default =double=, unless explicitly mentioned
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- pointers are converted to =int64_t= to increase portability
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** Documentation
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- [[qmckl.org][Main QMCkl header file]]
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- [[qmckl_memory.org][Memory management]]
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- [[qmckl_context.org][Context]]
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- [[qmckldistance.org][Distance]]
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** Acknowledgments
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@ -53,6 +53,8 @@ FFLAGS=$FFLAGS
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OBJECT_FILES=$OBJECTS
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TESTS=$TESTS
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LIBS=$LIBS
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libqmckl.so: \$(OBJECT_FILES)
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\$(CC) -shared \$(OBJECT_FILES) -o libqmckl.so
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@ -65,7 +67,7 @@ libqmckl.so: \$(OBJECT_FILES)
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test_qmckl: test_qmckl.c libqmckl.so \$(TESTS)
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echo \$(TESTS)
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\$(CC) \$(CFLAGS) -Wl,-rpath,$PWD -L. \
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../munit/munit.c \$(TESTS) -lqmckl test_qmckl.c -o test_qmckl
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../munit/munit.c \$(TESTS) -lqmckl \$(LIBS) test_qmckl.c -o test_qmckl
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test: test_qmckl
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./test_qmckl
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@ -8,6 +8,8 @@ other C header files. It is the main entry point to the library.
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#+BEGIN_SRC C :tangle qmckl.h
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#ifndef QMCKL_H
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#define QMCKL_H
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#include <stdlib.h>
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#include <stdint.h>
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#+END_SRC
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* Constants
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@ -21,7 +23,9 @@ other C header files. It is the main entry point to the library.
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#define QMCKL_SUCCESS 0
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#define QMCKL_FAILURE 1
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typedef int qmckl_exit_code;
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typedef int32_t qmckl_exit_code;
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typedef int64_t qmckl_context ;
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#+END_SRC
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@ -42,9 +46,11 @@ typedef int qmckl_exit_code;
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header files.
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#+BEGIN_SRC C :tangle qmckl.h
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#include <stdlib.h>
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#include "qmckl_memory.h"
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#include "qmckl_context.h"
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#include "qmckl_distance.h"
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#+END_SRC
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* End of header
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@ -38,19 +38,13 @@ MunitResult test_qmckl_context() {
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into a 64-bit signed integer, defined in the =qmckl_context= type.
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A value of 0 for the context is equivalent to a NULL pointer.
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*** Header
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#+BEGIN_SRC C :comments link :tangle qmckl_context.h
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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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*** Source
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#+BEGIN_SRC C :comments link :tangle qmckl_context.c
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typedef struct qmckl_context_struct {
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struct qmckl_context_struct * prev;
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unsigned int tag;
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int precision;
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int range;
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uint32_t tag;
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int32_t precision;
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int32_t range;
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} qmckl_context_struct;
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#define VALID_TAG 0xBEEFFACE
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@ -75,12 +69,12 @@ typedef struct qmckl_context_struct {
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*** Header
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#+BEGIN_SRC C :comments link :tangle qmckl_context.h
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qmckl_context qmckl_context_check(qmckl_context context) ;
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qmckl_context qmckl_context_check(const qmckl_context context) ;
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#+END_SRC
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*** Source
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#+BEGIN_SRC C :comments link :tangle qmckl_context.c
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qmckl_context qmckl_context_check(qmckl_context context) {
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qmckl_context qmckl_context_check(const qmckl_context context) {
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qmckl_context_struct * ctx;
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if (context == (qmckl_context) 0) return (qmckl_context) 0;
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@ -109,7 +103,7 @@ qmckl_context qmckl_context_create() {
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qmckl_context_struct* context;
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context = (qmckl_context_struct*) qmckl_malloc (sizeof(qmckl_context_struct));
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context = (qmckl_context_struct*) qmckl_malloc ((qmckl_context) 0, sizeof(qmckl_context_struct));
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if (context == NULL) {
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return (qmckl_context) 0;
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}
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@ -126,8 +120,8 @@ qmckl_context qmckl_context_create() {
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*** Test
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#+BEGIN_SRC C :comments link :tangle test_qmckl_context.c
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context = qmckl_context_create();
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munit_assert_long( context, !=, (qmckl_context) 0);
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munit_assert_long( qmckl_context_check(context), ==, context);
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munit_assert_int64( context, !=, (qmckl_context) 0);
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munit_assert_int64( qmckl_context_check(context), ==, context);
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#+END_SRC
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** =qmckl_context_copy=
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@ -157,7 +151,7 @@ qmckl_context qmckl_context_copy(const qmckl_context context) {
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return (qmckl_context) 0;
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}
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new_context = (qmckl_context_struct*) qmckl_malloc (sizeof(qmckl_context_struct));
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new_context = (qmckl_context_struct*) qmckl_malloc (context, sizeof(qmckl_context_struct));
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if (new_context == NULL) {
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return (qmckl_context) 0;
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}
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@ -177,9 +171,9 @@ qmckl_context qmckl_context_copy(const qmckl_context context) {
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*** Test
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#+BEGIN_SRC C :comments link :tangle test_qmckl_context.c
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new_context = qmckl_context_copy(context);
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munit_assert_long(new_context, !=, (qmckl_context) 0);
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munit_assert_long(new_context, !=, context);
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munit_assert_long(qmckl_context_check(new_context), ==, new_context);
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munit_assert_int64(new_context, !=, (qmckl_context) 0);
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munit_assert_int64(new_context, !=, context);
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munit_assert_int64(qmckl_context_check(new_context), ==, new_context);
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#+END_SRC
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** =qmckl_context_previous=
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@ -213,10 +207,10 @@ qmckl_context qmckl_context_previous(const qmckl_context context) {
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*** Test
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#+BEGIN_SRC C :comments link :tangle test_qmckl_context.c
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munit_assert_long(qmckl_context_previous(new_context), !=, (qmckl_context) 0);
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munit_assert_long(qmckl_context_previous(new_context), ==, context);
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munit_assert_long(qmckl_context_previous(context), ==, (qmckl_context) 0);
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munit_assert_long(qmckl_context_previous((qmckl_context) 0), ==, (qmckl_context) 0);
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munit_assert_int64(qmckl_context_previous(new_context), !=, (qmckl_context) 0);
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munit_assert_int64(qmckl_context_previous(new_context), ==, context);
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munit_assert_int64(qmckl_context_previous(context), ==, (qmckl_context) 0);
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munit_assert_int64(qmckl_context_previous((qmckl_context) 0), ==, (qmckl_context) 0);
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#+END_SRC
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** =qmckl_context_destroy=
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@ -253,12 +247,12 @@ qmckl_exit_code qmckl_context_destroy(qmckl_context context) {
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*** Test
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#+BEGIN_SRC C :comments link :tangle test_qmckl_context.c
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munit_assert_long(qmckl_context_check(new_context), ==, new_context);
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munit_assert_long(new_context, !=, (qmckl_context) 0);
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munit_assert_int(qmckl_context_destroy(new_context), ==, QMCKL_SUCCESS);
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munit_assert_long(qmckl_context_check(new_context), !=, new_context);
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munit_assert_long(qmckl_context_check(new_context), ==, (qmckl_context) 0);
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munit_assert_long(qmckl_context_destroy((qmckl_context) 0), ==, QMCKL_FAILURE);
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munit_assert_int64(qmckl_context_check(new_context), ==, new_context);
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munit_assert_int64(new_context, !=, (qmckl_context) 0);
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munit_assert_int32(qmckl_context_destroy(new_context), ==, QMCKL_SUCCESS);
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munit_assert_int64(qmckl_context_check(new_context), !=, new_context);
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munit_assert_int64(qmckl_context_check(new_context), ==, (qmckl_context) 0);
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munit_assert_int64(qmckl_context_destroy((qmckl_context) 0), ==, QMCKL_FAILURE);
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#+END_SRC
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@ -275,11 +269,11 @@ qmckl_exit_code qmckl_context_destroy(qmckl_context context) {
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** =qmckl_context_update_precision=
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#+BEGIN_SRC C :comments link :tangle qmckl_context.h
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qmckl_exit_code qmckl_context_update_precision(const qmckl_context context, int precision);
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qmckl_exit_code qmckl_context_update_precision(const qmckl_context context, const int precision);
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#+END_SRC
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#+BEGIN_SRC C :comments link :tangle qmckl_context.c
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qmckl_exit_code qmckl_context_update_precision(const qmckl_context context, int precision) {
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qmckl_exit_code qmckl_context_update_precision(const qmckl_context context, const int precision) {
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qmckl_context_struct* ctx;
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if (precision < 2) return QMCKL_FAILURE;
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@ -295,11 +289,11 @@ qmckl_exit_code qmckl_context_update_precision(const qmckl_context context, int
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** =qmckl_context_update_range=
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#+BEGIN_SRC C :comments link :tangle qmckl_context.h
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qmckl_exit_code qmckl_context_update_range(const qmckl_context context, int range);
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qmckl_exit_code qmckl_context_update_range(const qmckl_context context, const int range);
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#+END_SRC
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#+BEGIN_SRC C :comments link :tangle qmckl_context.c
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qmckl_exit_code qmckl_context_update_range(const qmckl_context context, int range) {
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qmckl_exit_code qmckl_context_update_range(const qmckl_context context, const int range) {
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qmckl_context_struct* ctx;
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if (range < 2) return QMCKL_FAILURE;
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@ -318,7 +312,7 @@ qmckl_exit_code qmckl_context_update_range(const qmckl_context context, int rang
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** =qmckl_context_set_precision=
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#+BEGIN_SRC C :comments link :tangle qmckl_context.h
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qmckl_context qmckl_context_set_precision(const qmckl_context context, int precision);
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qmckl_context qmckl_context_set_precision(const qmckl_context context, const int precision);
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#+END_SRC
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#+BEGIN_SRC C :comments link :tangle qmckl_context.c
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@ -336,11 +330,11 @@ qmckl_context qmckl_context_set_precision(const qmckl_context context, const int
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** =qmckl_context_set_range=
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#+BEGIN_SRC C :comments link :tangle qmckl_context.h
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qmckl_context qmckl_context_set_range(const qmckl_context context, int range);
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qmckl_context qmckl_context_set_range(const qmckl_context context, const int range);
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#+END_SRC
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#+BEGIN_SRC C :comments link :tangle qmckl_context.c
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qmckl_context qmckl_context_set_range(const qmckl_context context, int range) {
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qmckl_context qmckl_context_set_range(const qmckl_context context, const int range) {
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qmckl_context new_context;
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new_context = qmckl_context_copy(context);
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201
src/qmckl_distance.org
Normal file
201
src/qmckl_distance.org
Normal file
@ -0,0 +1,201 @@
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# -*- mode: org -*-
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# vim: syntax=c
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#+TITLE: Computation of distances
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Function for the computation of distances between particles.
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3 files are produced:
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- a header file : =qmckl_distance.h=
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- a source file : =qmckl_distance.f90=
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- a test file : =test_qmckl_distance.c=
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*** Header
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#+BEGIN_SRC C :comments link :tangle qmckl_distance.h
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#ifndef QMCKL_DISTANCE_H
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#define QMCKL_DISTANCE_H
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#include "qmckl_context.h"
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#+END_SRC
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*** Source
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#+BEGIN_SRC f90 :comments link :tangle qmckl_distance.f90
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#+END_SRC
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*** Test
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#+BEGIN_SRC C :comments link :tangle test_qmckl_distance.c
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#include <math.h>
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#include "qmckl.h"
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#include "munit.h"
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MunitResult test_qmckl_distance() {
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qmckl_context context;
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int64_t m, n, LDA, LDB, LDC;
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double *A, *B, *C ;
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int i, j;
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context = qmckl_context_create();
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m = 5;
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n = 6;
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LDA = 6;
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LDB = 10;
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LDC = 5;
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A = (double*) qmckl_malloc (context, LDA*4*sizeof(double));
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B = (double*) qmckl_malloc (context, LDB*3*sizeof(double));
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C = (double*) qmckl_malloc (context, LDC*n*sizeof(double));
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for (j=0 ; j<3 ; j++) {
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for (i=0 ; i<m ; i++) {
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A[i+j*LDA] = -10. + (double) (i+j);
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}
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}
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for (j=0 ; j<3 ; j++) {
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for (i=0 ; i<n ; i++) {
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B[i+j*LDB] = -1. + (double) (i*j);
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}
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}
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#+END_SRC
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* Squared distance
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** =qmckl_distance_sq=
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Computes the matrix of the squared distances between all pairs of
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points in two sets, one point within each set:
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\[
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C_{ij^2} = \sum_{k=1}^3 (A_{i,k}-B_{j,k})^2
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\]
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*** Arguments
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| =context= | input | Global state |
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| =m= | input | Number of points in the first set |
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| =n= | input | Number of points in the second set |
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| =LDA= | input | Leading dimension of array =A= |
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| =A= | input | Array containing the $3 \times m$ matrix $A$ |
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| =LDB= | input | Leading dimension of array =B= |
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| =B= | input | Array containing the $3 \times n$ matrix $B$ |
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| =LDC= | input | Leading dimension of array =C= |
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| =C= | output | Array containing the $m \times n$ matrix $C$ |
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| =info= | output | exit status is zero upon success |
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*** Requirements
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- =context= is not 0
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- =m= > 0
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- =n= > 0
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- =LDA= >= m
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- =LDB= >= n
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- =LDC= >= m
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- =A= is allocated with at least $3 \times m \times 8$ bytes
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- =B= is allocated with at least $3 \times n \times 8$ bytes
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- =C= is allocated with at least $m \times n \times 8$ bytes
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*** Header
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#+BEGIN_SRC C :comments link :tangle qmckl_distance.h
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qmckl_exit_code qmckl_distance_sq(qmckl_context context,
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int64_t m, int64_t n,
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double *A, int64_t LDA,
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double *B, int64_t LDB,
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double *C, int64_t LDC);
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#+END_SRC
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*** Source
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#+BEGIN_SRC f90 :comments link :tangle qmckl_distance.f90
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integer(c_int32_t) function qmckl_distance_sq(context, m, n, A, LDA, B, LDB, C, LDC) &
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bind(C) result(info)
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use, intrinsic :: iso_c_binding
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implicit none
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integer (c_int64_t) , intent(in) , value :: context
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integer (c_int64_t) , intent(in) , value :: m, n
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integer (c_int64_t) , intent(in) , value :: LDA
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real (c_double) , intent(in) :: A(LDA,3)
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integer (c_int64_t) , intent(in) , value :: LDB
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real (c_double) , intent(in) :: B(LDB,3)
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integer (c_int64_t) , intent(in) , value :: LDC
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real (c_double) , intent(out) :: C(LDC,n)
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integer (c_int64_t) :: i,j
|
||||
real (c_double) :: x, y, z
|
||||
|
||||
info = 0
|
||||
|
||||
if (context == 0_8) then
|
||||
info = -1
|
||||
return
|
||||
endif
|
||||
|
||||
if (m <= 0_8) then
|
||||
info = -2
|
||||
return
|
||||
endif
|
||||
|
||||
if (n <= 0_8) then
|
||||
info = -3
|
||||
return
|
||||
endif
|
||||
|
||||
if (LDA < m) then
|
||||
info = -4
|
||||
return
|
||||
endif
|
||||
|
||||
if (LDB < n) then
|
||||
info = -5
|
||||
return
|
||||
endif
|
||||
|
||||
if (LDC < m) then
|
||||
info = -6
|
||||
return
|
||||
endif
|
||||
|
||||
do j=1,n
|
||||
do i=1,m
|
||||
x = A(i,1) - B(j,1)
|
||||
y = A(i,2) - B(j,2)
|
||||
z = A(i,3) - B(j,3)
|
||||
C(i,j) = x*x + y*y + z*z
|
||||
end do
|
||||
end do
|
||||
|
||||
end function qmckl_distance_sq
|
||||
#+END_SRC
|
||||
|
||||
*** Test
|
||||
#+BEGIN_SRC C :comments link :tangle test_qmckl_distance.c
|
||||
|
||||
munit_assert_int64(QMCKL_SUCCESS, ==,
|
||||
qmckl_distance_sq(context, m, n, A, LDA, B, LDB, C, LDC) );
|
||||
|
||||
for (j=0 ; j<n ; j++) {
|
||||
for (i=0 ; i<m ; i++) {
|
||||
munit_assert_double_equal(C[i+j*LDC],
|
||||
pow(A[i ]-B[j ],2) +
|
||||
pow(A[i+ LDA]-B[j+ LDB],2) +
|
||||
pow(A[i+2*LDA]-B[j+2*LDB],2) ,
|
||||
14 );
|
||||
}
|
||||
}
|
||||
|
||||
#+END_SRC
|
||||
* End of files
|
||||
|
||||
*** Header
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_distance.h
|
||||
#endif
|
||||
#+END_SRC
|
||||
|
||||
*** Test
|
||||
#+BEGIN_SRC C :comments link :tangle test_qmckl_distance.c
|
||||
qmckl_free(A);
|
||||
qmckl_free(B);
|
||||
qmckl_free(C);
|
||||
if (qmckl_context_destroy(context) != QMCKL_SUCCESS)
|
||||
return QMCKL_FAILURE;
|
||||
return MUNIT_OK;
|
||||
}
|
||||
|
||||
#+END_SRC
|
||||
@ -31,15 +31,19 @@ MunitResult test_qmckl_memory() {
|
||||
#+END_SRC
|
||||
|
||||
** =qmckl_malloc=
|
||||
Analogous of =malloc, but passing signed 64-bit integers as argument.=
|
||||
Analogous of =malloc, but passing a context and a signed 64-bit integers as argument.=
|
||||
*** Header
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_memory.h
|
||||
void* qmckl_malloc(long long int size);
|
||||
void* qmckl_malloc(const qmckl_context ctx, const size_t size);
|
||||
#+END_SRC
|
||||
|
||||
*** Source
|
||||
#+BEGIN_SRC C :comments link :tangle qmckl_memory.c
|
||||
void* qmckl_malloc(long long int size) {
|
||||
void* qmckl_malloc(const qmckl_context ctx, const size_t size) {
|
||||
if (ctx == (qmckl_context) 0) {
|
||||
/* Avoids unused parameter error */
|
||||
return malloc( (size_t) size );
|
||||
}
|
||||
return malloc( (size_t) size );
|
||||
}
|
||||
|
||||
@ -48,7 +52,7 @@ void* qmckl_malloc(long long int size) {
|
||||
*** Test
|
||||
#+BEGIN_SRC C :comments link :tangle test_qmckl_memory.c
|
||||
int *a;
|
||||
a = (int*) qmckl_malloc(3*sizeof(int));
|
||||
a = (int*) qmckl_malloc( (qmckl_context) 1, 3*sizeof(int));
|
||||
a[0] = 1;
|
||||
a[1] = 2;
|
||||
a[2] = 3;
|
||||
|
||||
@ -17,6 +17,7 @@ grep BEGIN_SRC *.org | \
|
||||
|
||||
#+RESULTS: test-files
|
||||
| test_qmckl_context.c |
|
||||
| test_qmckl_distance.c |
|
||||
| test_qmckl_memory.c |
|
||||
|
||||
We generate the function headers
|
||||
@ -35,6 +36,7 @@ echo "#+END_SRC"
|
||||
#+NAME: headers
|
||||
#+BEGIN_SRC C :tangle no
|
||||
MunitResult test_qmckl_context();
|
||||
MunitResult test_qmckl_distance();
|
||||
MunitResult test_qmckl_memory();
|
||||
#+END_SRC
|
||||
|
||||
@ -54,6 +56,7 @@ echo "#+END_SRC"
|
||||
#+NAME: calls
|
||||
#+BEGIN_SRC C :tangle no
|
||||
{ (char*) "test_qmckl_context", test_qmckl_context, NULL,NULL,MUNIT_TEST_OPTION_NONE,NULL},
|
||||
{ (char*) "test_qmckl_distance", test_qmckl_distance, NULL,NULL,MUNIT_TEST_OPTION_NONE,NULL},
|
||||
{ (char*) "test_qmckl_memory", test_qmckl_memory, NULL,NULL,MUNIT_TEST_OPTION_NONE,NULL},
|
||||
#+END_SRC
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user