diff --git a/src/qmckl_ao.org b/src/qmckl_ao.org index ba01f8d..f080e77 100644 --- a/src/qmckl_ao.org +++ b/src/qmckl_ao.org @@ -17,7 +17,7 @@ values, gradients and Laplacian of the atomic basis functions. - a source file : =qmckl_ao.f90= - a test file : =test_qmckl_ao.c= -*** Header +*** Header :noexport: #+BEGIN_SRC C :comments link :tangle qmckl_ao.h #ifndef QMCKL_AO_H #define QMCKL_AO_H @@ -25,12 +25,12 @@ values, gradients and Laplacian of the atomic basis functions. #include "qmckl_distance.h" #+END_SRC -*** Source +*** Source :noexport: #+BEGIN_SRC f90 :comments link :tangle qmckl_ao.f90 #+END_SRC -*** Test +*** Test :noexport: #+BEGIN_SRC C :comments link :tangle test_qmckl_ao.c #include #include "qmckl.h" @@ -58,7 +58,7 @@ MunitResult test_qmckl_ao() { | =n= | input | Number of values | | =X(n)= | input | Array containing the input values | | =LMAX(n)= | input | Array containing the maximum power for each value | - | =P(LDP,n)= | output | Array containing all the powers of $X$ | + | =P(LDP,n)= | output | Array containing all the powers of =X= | | =LDP= | input | Leading dimension of array =P= | *** Requirements @@ -129,7 +129,7 @@ integer(c_int32_t) function qmckl_ao_powers(context, n, X, LMAX, P, ldp) & end function qmckl_ao_powers #+END_SRC -*** Test +*** Test :noexport: #+BEGIN_SRC C :comments link :tangle test_qmckl_ao.c { int64_t n, LDP ; @@ -166,8 +166,7 @@ end function qmckl_ao_powers ** =qmckl_ao_polynomial_vgl= - Computes the value, gradient and Laplacian of the Polynomials for each - point given in input and for each center + Computes the value, gradient and Laplacian of a Polynomial. *** Arguments @@ -176,10 +175,10 @@ end function qmckl_ao_powers | =R(3)= | input | Array containing the x,y,z coordinates of the center | | =lmax= | input | Maximum angular momentum | | =n= | output | Number of computed polynomials | - | =L(LDL,n)= | output | Contains a,b,c for all =n= results | - | =LDL= | input | Leading dimension of =L= | - | =VGL(LDV,n)= | output | Value, gradients and Laplacian of the polynomials | - | =LDV= | input | Leading dimension of array =VGL= | + | =L(ldl,n)= | output | Contains a,b,c for all =n= results | + | =ldl= | input | Leading dimension of =L= | + | =VGL(ldv,n)= | output | Value, gradients and Laplacian of the polynomials | + | =ldv= | input | Leading dimension of array =VGL= | *** Requirements @@ -289,6 +288,7 @@ integer function qmckl_ao_polynomial_vgl_f(context, X, R, lmax, n, L, ldl, VGL, end function qmckl_ao_polynomial_vgl_f +! C interface integer(c_int32_t) function qmckl_ao_polynomial_vgl(context, X, R, lmax, n, L, ldl, VGL, ldv) & bind(C) result(info) use, intrinsic :: iso_c_binding @@ -307,7 +307,7 @@ integer(c_int32_t) function qmckl_ao_polynomial_vgl(context, X, R, lmax, n, L, l end function qmckl_ao_polynomial_vgl #+END_SRC -*** Test +*** Test :noexport: #+BEGIN_SRC C :comments link :tangle test_qmckl_ao.c { #include @@ -383,8 +383,8 @@ end function qmckl_ao_polynomial_vgl * TODO Slater basis functions -* End of files - +* End of files :noexport: + *** Header #+BEGIN_SRC C :comments link :tangle qmckl_ao.h #endif diff --git a/src/qmckl_context.org b/src/qmckl_context.org index dd5b843..00ca914 100644 --- a/src/qmckl_context.org +++ b/src/qmckl_context.org @@ -18,19 +18,19 @@ C than in Fortran. - a source file : =qmckl_context.c= - a test file : =test_qmckl_context.c= -*** Header +*** Header :noexport: #+BEGIN_SRC C :comments link :tangle qmckl_context.h #ifndef QMCKL_CONTEXT_H #define QMCKL_CONTEXT_H #include "qmckl.h" #+END_SRC -*** Source +*** Source :noexport: #+BEGIN_SRC C :comments link :tangle qmckl_context.c #include "qmckl.h" #+END_SRC -*** Test +*** Test :noexport: #+BEGIN_SRC C :comments link :tangle test_qmckl_context.c #include "qmckl.h" #include "munit.h" @@ -62,7 +62,7 @@ typedef struct qmckl_context_struct { The tag is used internally to check if the memory domain pointed by a pointer is a valid context. -*** Test +*** Test :noexport: We declare here the variables used in the tests. #+BEGIN_SRC C :comments link :tangle test_qmckl_context.c qmckl_context context; @@ -125,7 +125,7 @@ qmckl_context qmckl_context_create() { } #+END_SRC -*** Test +*** Test :noexport: #+BEGIN_SRC C :comments link :tangle test_qmckl_context.c context = qmckl_context_create(); munit_assert_int64( context, !=, (qmckl_context) 0); @@ -176,7 +176,7 @@ qmckl_context qmckl_context_copy(const qmckl_context context) { #+END_SRC -*** Test +*** Test :noexport: #+BEGIN_SRC C :comments link :tangle test_qmckl_context.c new_context = qmckl_context_copy(context); munit_assert_int64(new_context, !=, (qmckl_context) 0); @@ -213,7 +213,7 @@ qmckl_context qmckl_context_previous(const qmckl_context context) { } #+END_SRC -*** Test +*** Test :noexport: #+BEGIN_SRC C :comments link :tangle test_qmckl_context.c munit_assert_int64(qmckl_context_previous(new_context), !=, (qmckl_context) 0); munit_assert_int64(qmckl_context_previous(new_context), ==, context); @@ -253,7 +253,7 @@ qmckl_exit_code qmckl_context_destroy(qmckl_context context) { } #+END_SRC -*** Test +*** Test :noexport: #+BEGIN_SRC C :comments link :tangle test_qmckl_context.c munit_assert_int64(qmckl_context_check(new_context), ==, new_context); munit_assert_int64(new_context, !=, (qmckl_context) 0); @@ -275,7 +275,7 @@ qmckl_exit_code qmckl_context_destroy(qmckl_context context) { The update functions return =QMCKL_SUCCESS= or =QMCKL_FAILURE=. ** =qmckl_context_update_precision= - +*** Source #+BEGIN_SRC C :comments link :tangle qmckl_context.h qmckl_exit_code qmckl_context_update_precision(const qmckl_context context, const int precision); #+END_SRC @@ -295,7 +295,9 @@ qmckl_exit_code qmckl_context_update_precision(const qmckl_context context, cons } #+END_SRC +*** TODO Tests :noexport: ** =qmckl_context_update_range= +*** Source #+BEGIN_SRC C :comments link :tangle qmckl_context.h qmckl_exit_code qmckl_context_update_range(const qmckl_context context, const int range); #+END_SRC @@ -315,10 +317,9 @@ qmckl_exit_code qmckl_context_update_range(const qmckl_context context, const in } #+END_SRC - - +*** TODO Tests :noexport: ** =qmckl_context_set_precision= - +*** Source #+BEGIN_SRC C :comments link :tangle qmckl_context.h qmckl_context qmckl_context_set_precision(const qmckl_context context, const int precision); #+END_SRC @@ -336,7 +337,9 @@ qmckl_context qmckl_context_set_precision(const qmckl_context context, const int } #+END_SRC +*** TODO Tests :noexport: ** =qmckl_context_set_range= +*** Source #+BEGIN_SRC C :comments link :tangle qmckl_context.h qmckl_context qmckl_context_set_range(const qmckl_context context, const int range); #+END_SRC @@ -354,10 +357,10 @@ qmckl_context qmckl_context_set_range(const qmckl_context context, const int ran } #+END_SRC - +*** TODO Tests :noexport: ** =qmckl_context_get_precision= - +*** Source #+BEGIN_SRC C :comments link :tangle qmckl_context.h int qmckl_context_get_precision(const qmckl_context context); #+END_SRC @@ -370,7 +373,9 @@ int qmckl_context_get_precision(const qmckl_context context) { } #+END_SRC +*** TODO Tests :noexport: ** =qmckl_context_get_range= +*** Source #+BEGIN_SRC C :comments link :tangle qmckl_context.h int qmckl_context_get_range(const qmckl_context context); @@ -384,9 +389,9 @@ int qmckl_context_get_range(const qmckl_context context) { } #+END_SRC +*** TODO Tests :noexport: - -* End of files +* End of files :noexport: *** Header #+BEGIN_SRC C :comments link :tangle qmckl_context.h diff --git a/src/qmckl_distance.org b/src/qmckl_distance.org index cba53ca..1ea2856 100644 --- a/src/qmckl_distance.org +++ b/src/qmckl_distance.org @@ -16,18 +16,18 @@ Function for the computation of distances between particles. - a source file : =qmckl_distance.f90= - a test file : =test_qmckl_distance.c= -*** Header +*** Header :noexport: #+BEGIN_SRC C :comments link :tangle qmckl_distance.h #ifndef QMCKL_DISTANCE_H #define QMCKL_DISTANCE_H #include "qmckl_context.h" #+END_SRC -*** Source +*** Source :noexport: #+BEGIN_SRC f90 :comments link :tangle qmckl_distance.f90 #+END_SRC -*** Test +*** Test :noexport: #+BEGIN_SRC C :comments link :tangle test_qmckl_distance.c #include #include "qmckl.h" @@ -186,7 +186,7 @@ integer(c_int32_t) function qmckl_distance_sq(context, m, n, A, LDA, B, LDB, C, end function qmckl_distance_sq #+END_SRC -*** Test +*** Test :noexport: #+BEGIN_SRC C :comments link :tangle test_qmckl_distance.c munit_assert_int64(QMCKL_SUCCESS, ==, @@ -205,12 +205,12 @@ end function qmckl_distance_sq #+END_SRC * End of files -*** Header +*** Header :noexport: #+BEGIN_SRC C :comments link :tangle qmckl_distance.h #endif #+END_SRC -*** Test +*** Test :noexport: #+BEGIN_SRC C :comments link :tangle test_qmckl_distance.c qmckl_free(A); qmckl_free(B); diff --git a/src/qmckl_memory.org b/src/qmckl_memory.org index e8b5148..b6326b2 100644 --- a/src/qmckl_memory.org +++ b/src/qmckl_memory.org @@ -18,20 +18,20 @@ optimized libraries to fine-tune the memory allocation. - a source file : =qmckl_memory.c= - a test file : =test_qmckl_memory.c= -** Header +** Header :noexport: #+BEGIN_SRC C :comments link :tangle qmckl_memory.h #ifndef QMCKL_MEMORY_H #define QMCKL_MEMORY_H #include "qmckl.h" #+END_SRC -** Source +** Source :noexport: #+BEGIN_SRC C :comments link :tangle qmckl_memory.c #include #include "qmckl_memory.h" #+END_SRC -** Test +** Test :noexport: #+BEGIN_SRC C :comments link :tangle test_qmckl_memory.c #include "qmckl.h" #include "munit.h" @@ -57,7 +57,7 @@ void* qmckl_malloc(const qmckl_context ctx, const size_t size) { #+END_SRC -** Test +** Test :noexport: #+BEGIN_SRC C :comments link :tangle test_qmckl_memory.c int *a; a = (int*) qmckl_malloc( (qmckl_context) 1, 3*sizeof(int)); @@ -83,12 +83,12 @@ void qmckl_free(void *ptr) { } #+END_SRC -** Test +** Test :noexport: #+BEGIN_SRC C :comments link :tangle test_qmckl_memory.c qmckl_free(a); #+END_SRC -* End of files +* End of files :noexport: ** Header #+BEGIN_SRC C :comments link :tangle qmckl_memory.h