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qmckl_memory
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@ -30,6 +30,7 @@ MunitResult test_qmckl_ao() {
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\[
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P_l(\mathbf{r},\mathbf{R}_i) = (x-X_i)^a (y-Y_i)^b (z-Z_i)^c
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\]
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\begin{eqnarray*}
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\frac{\partial }{\partial x} P_l\left(\mathbf{r},\mathbf{R}_i \right) &
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= & a (x-X_i)^{a-1} (y-Y_i)^b (z-Z_i)^c \\
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@ -38,6 +39,8 @@ MunitResult test_qmckl_ao() {
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\frac{\partial }{\partial z} P_l\left(\mathbf{r},\mathbf{R}_i \right) &
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= & c (x-X_i)^a (y-Y_i)^b (z-Z_i)^{c-1} \\
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\end{eqnarray*}
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\begin{eqnarray*}
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\left( \frac{\partial }{\partial x^2} +
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\frac{\partial }{\partial y^2} +
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@ -527,7 +530,7 @@ munit_assert_int(0, ==, test_qmckl_ao_polynomial_vgl(context));
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Computes the values, gradients and Laplacians at a given point of
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~n~ Gaussian functions centered at the same point:
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\[ v_i = exp(-a_i |X-R|^2) \]
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\[ v_i = \exp(-a_i |X-R|^2) \]
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\[ \nabla_x v_i = -2 a_i (X_x - R_x) v_i \]
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\[ \nabla_y v_i = -2 a_i (X_y - R_y) v_i \]
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\[ \nabla_z v_i = -2 a_i (X_z - R_z) v_i \]
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@ -740,7 +743,6 @@ munit_assert_int(0, ==, test_qmckl_ao_gaussian_vgl(context));
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return QMCKL_FAILURE;
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return MUNIT_OK;
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}
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#+END_SRC
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@ -10,6 +10,7 @@
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*** Headers :noexport:
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#+BEGIN_SRC C :tangle qmckl_memory.c
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#include "qmckl.h"
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#include <assert.h>
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#+END_SRC
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#+BEGIN_SRC C :tangle test_qmckl_memory.c
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@ -22,6 +23,8 @@ MunitResult test_qmckl_memory() {
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Memory allocation function, letting the library choose how the
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memory will be allocated, and a pointer is returned to the user.
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The context is passed to let the library store data related to the
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allocation inside the context.
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#+BEGIN_SRC C :tangle qmckl.h
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void* qmckl_malloc(const qmckl_context ctx, const size_t size);
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@ -40,19 +43,20 @@ void* qmckl_malloc(const qmckl_context ctx, const size_t size);
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**** Source
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#+BEGIN_SRC C :tangle qmckl_memory.c
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void* qmckl_malloc(const qmckl_context ctx, const size_t size) {
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if (ctx == (qmckl_context) 0) {
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/* Avoids unused parameter error */
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return malloc( (size_t) size );
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}
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return malloc( (size_t) size );
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if (ctx == (qmckl_context) 0) {}; /* Avoid unused argument warning */
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void * result = malloc( (size_t) size );
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assert (result != NULL) ;
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return result;
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}
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#+END_SRC
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**** Test :noexport:
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#+BEGIN_SRC C :tangle test_qmckl_memory.c
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int *a;
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int *a = NULL;
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munit_assert(a == NULL);
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a = (int*) qmckl_malloc( (qmckl_context) 1, 3*sizeof(int));
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munit_assert(a != NULL);
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a[0] = 1;
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a[1] = 2;
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a[2] = 3;
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@ -64,27 +68,33 @@ munit_assert_int(a[2], ==, 3);
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*** ~qmckl_free~
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#+BEGIN_SRC C :tangle qmckl.h
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void qmckl_free(void *ptr);
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void* qmckl_free(void *ptr);
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#+END_SRC
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#+BEGIN_SRC f90 :tangle qmckl_f.f90
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interface
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subroutine qmckl_free (ptr) bind(C)
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type (c_ptr) function qmckl_free (ptr) bind(C)
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use, intrinsic :: iso_c_binding
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type (c_ptr), intent(in), value :: ptr
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end subroutine qmckl_free
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end function qmckl_free
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end interface
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#+END_SRC
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**** Source
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#+BEGIN_SRC C :tangle qmckl_memory.c
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void qmckl_free(void *ptr) {
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void* qmckl_free(void *ptr) {
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assert (ptr != NULL);
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free(ptr);
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return NULL;
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}
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#+END_SRC
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**** Test :noexport:
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#+BEGIN_SRC C :tangle test_qmckl_memory.c
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qmckl_free(a);
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munit_assert(a != NULL);
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a = qmckl_free(a);
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munit_assert(a == NULL);
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#+END_SRC
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*** End of files :noexport:
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