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@ -17,7 +17,7 @@ values, gradients and Laplacian of the atomic basis functions.
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- a source file : =qmckl_ao.f90=
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- a test file : =test_qmckl_ao.c=
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*** Header
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*** Header :noexport:
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#+BEGIN_SRC C :comments link :tangle qmckl_ao.h
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#ifndef QMCKL_AO_H
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#define QMCKL_AO_H
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@ -25,12 +25,12 @@ values, gradients and Laplacian of the atomic basis functions.
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#include "qmckl_distance.h"
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#+END_SRC
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*** Source
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*** Source :noexport:
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#+BEGIN_SRC f90 :comments link :tangle qmckl_ao.f90
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#+END_SRC
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*** Test
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*** Test :noexport:
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#+BEGIN_SRC C :comments link :tangle test_qmckl_ao.c
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#include <math.h>
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#include "qmckl.h"
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@ -58,7 +58,7 @@ MunitResult test_qmckl_ao() {
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| =n= | input | Number of values |
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| =X(n)= | input | Array containing the input values |
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| =LMAX(n)= | input | Array containing the maximum power for each value |
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| =P(LDP,n)= | output | Array containing all the powers of $X$ |
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| =P(LDP,n)= | output | Array containing all the powers of =X= |
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| =LDP= | input | Leading dimension of array =P= |
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*** Requirements
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@ -129,7 +129,7 @@ integer(c_int32_t) function qmckl_ao_powers(context, n, X, LMAX, P, ldp) &
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end function qmckl_ao_powers
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#+END_SRC
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*** Test
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*** Test :noexport:
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#+BEGIN_SRC C :comments link :tangle test_qmckl_ao.c
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{
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int64_t n, LDP ;
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@ -166,8 +166,7 @@ end function qmckl_ao_powers
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** =qmckl_ao_polynomial_vgl=
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Computes the value, gradient and Laplacian of the Polynomials for each
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point given in input and for each center
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Computes the value, gradient and Laplacian of a Polynomial.
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*** Arguments
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@ -176,10 +175,10 @@ end function qmckl_ao_powers
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| =R(3)= | input | Array containing the x,y,z coordinates of the center |
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| =lmax= | input | Maximum angular momentum |
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| =n= | output | Number of computed polynomials |
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| =L(LDL,n)= | output | Contains a,b,c for all =n= results |
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| =LDL= | input | Leading dimension of =L= |
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| =VGL(LDV,n)= | output | Value, gradients and Laplacian of the polynomials |
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| =LDV= | input | Leading dimension of array =VGL= |
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| =L(ldl,n)= | output | Contains a,b,c for all =n= results |
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| =ldl= | input | Leading dimension of =L= |
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| =VGL(ldv,n)= | output | Value, gradients and Laplacian of the polynomials |
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| =ldv= | input | Leading dimension of array =VGL= |
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*** Requirements
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@ -289,6 +288,7 @@ integer function qmckl_ao_polynomial_vgl_f(context, X, R, lmax, n, L, ldl, VGL,
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end function qmckl_ao_polynomial_vgl_f
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! C interface
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integer(c_int32_t) function qmckl_ao_polynomial_vgl(context, X, R, lmax, n, L, ldl, VGL, ldv) &
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bind(C) result(info)
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use, intrinsic :: iso_c_binding
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@ -307,7 +307,7 @@ integer(c_int32_t) function qmckl_ao_polynomial_vgl(context, X, R, lmax, n, L, l
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end function qmckl_ao_polynomial_vgl
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#+END_SRC
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*** Test
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*** Test :noexport:
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#+BEGIN_SRC C :comments link :tangle test_qmckl_ao.c
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{
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#include <stdio.h>
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@ -383,7 +383,7 @@ end function qmckl_ao_polynomial_vgl
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* TODO Slater basis functions
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* End of files
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* End of files :noexport:
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*** Header
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#+BEGIN_SRC C :comments link :tangle qmckl_ao.h
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@ -18,19 +18,19 @@ C than in Fortran.
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- a source file : =qmckl_context.c=
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- a test file : =test_qmckl_context.c=
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*** Header
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*** Header :noexport:
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#+BEGIN_SRC C :comments link :tangle qmckl_context.h
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#ifndef QMCKL_CONTEXT_H
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#define QMCKL_CONTEXT_H
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#include "qmckl.h"
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#+END_SRC
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*** Source
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*** Source :noexport:
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#+BEGIN_SRC C :comments link :tangle qmckl_context.c
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#include "qmckl.h"
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#+END_SRC
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*** Test
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*** Test :noexport:
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#+BEGIN_SRC C :comments link :tangle test_qmckl_context.c
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#include "qmckl.h"
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#include "munit.h"
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@ -62,7 +62,7 @@ typedef struct qmckl_context_struct {
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The tag is used internally to check if the memory domain pointed by
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a pointer is a valid context.
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*** Test
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*** Test :noexport:
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We declare here the variables used in the tests.
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#+BEGIN_SRC C :comments link :tangle test_qmckl_context.c
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qmckl_context context;
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@ -125,7 +125,7 @@ qmckl_context qmckl_context_create() {
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}
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#+END_SRC
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*** Test
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*** Test :noexport:
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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_int64( context, !=, (qmckl_context) 0);
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@ -176,7 +176,7 @@ qmckl_context qmckl_context_copy(const qmckl_context context) {
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#+END_SRC
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*** Test
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*** Test :noexport:
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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_int64(new_context, !=, (qmckl_context) 0);
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@ -213,7 +213,7 @@ qmckl_context qmckl_context_previous(const qmckl_context context) {
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}
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#+END_SRC
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*** Test
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*** Test :noexport:
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#+BEGIN_SRC C :comments link :tangle test_qmckl_context.c
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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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@ -253,7 +253,7 @@ qmckl_exit_code qmckl_context_destroy(qmckl_context context) {
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}
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#+END_SRC
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*** Test
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*** Test :noexport:
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#+BEGIN_SRC C :comments link :tangle test_qmckl_context.c
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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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@ -275,7 +275,7 @@ qmckl_exit_code qmckl_context_destroy(qmckl_context context) {
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The update functions return =QMCKL_SUCCESS= or =QMCKL_FAILURE=.
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** =qmckl_context_update_precision=
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*** Source
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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, const int precision);
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#+END_SRC
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@ -295,7 +295,9 @@ qmckl_exit_code qmckl_context_update_precision(const qmckl_context context, cons
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}
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#+END_SRC
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*** TODO Tests :noexport:
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** =qmckl_context_update_range=
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*** Source
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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, const int range);
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#+END_SRC
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@ -315,10 +317,9 @@ qmckl_exit_code qmckl_context_update_range(const qmckl_context context, const in
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}
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#+END_SRC
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*** TODO Tests :noexport:
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** =qmckl_context_set_precision=
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*** Source
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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, const int precision);
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#+END_SRC
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@ -336,7 +337,9 @@ qmckl_context qmckl_context_set_precision(const qmckl_context context, const int
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}
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#+END_SRC
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*** TODO Tests :noexport:
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** =qmckl_context_set_range=
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*** Source
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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, const int range);
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#+END_SRC
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@ -354,10 +357,10 @@ qmckl_context qmckl_context_set_range(const qmckl_context context, const int ran
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}
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#+END_SRC
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*** TODO Tests :noexport:
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** =qmckl_context_get_precision=
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*** Source
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#+BEGIN_SRC C :comments link :tangle qmckl_context.h
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int qmckl_context_get_precision(const qmckl_context context);
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#+END_SRC
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@ -370,7 +373,9 @@ int qmckl_context_get_precision(const qmckl_context context) {
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}
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#+END_SRC
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*** TODO Tests :noexport:
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** =qmckl_context_get_range=
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*** Source
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#+BEGIN_SRC C :comments link :tangle qmckl_context.h
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int qmckl_context_get_range(const qmckl_context context);
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@ -384,9 +389,9 @@ int qmckl_context_get_range(const qmckl_context context) {
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}
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#+END_SRC
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*** TODO Tests :noexport:
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* End of files
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* End of files :noexport:
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*** Header
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#+BEGIN_SRC C :comments link :tangle qmckl_context.h
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@ -16,18 +16,18 @@ Function for the computation of distances between particles.
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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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*** Header :noexport:
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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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*** Source :noexport:
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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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*** Test :noexport:
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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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@ -186,7 +186,7 @@ integer(c_int32_t) function qmckl_distance_sq(context, m, n, A, LDA, B, LDB, C,
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end function qmckl_distance_sq
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#+END_SRC
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*** Test
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*** Test :noexport:
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#+BEGIN_SRC C :comments link :tangle test_qmckl_distance.c
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munit_assert_int64(QMCKL_SUCCESS, ==,
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@ -205,12 +205,12 @@ end function qmckl_distance_sq
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#+END_SRC
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* End of files
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*** Header
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*** Header :noexport:
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#+BEGIN_SRC C :comments link :tangle qmckl_distance.h
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#endif
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#+END_SRC
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*** Test
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*** Test :noexport:
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#+BEGIN_SRC C :comments link :tangle test_qmckl_distance.c
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qmckl_free(A);
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qmckl_free(B);
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@ -18,20 +18,20 @@ optimized libraries to fine-tune the memory allocation.
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- a source file : =qmckl_memory.c=
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- a test file : =test_qmckl_memory.c=
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** Header
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** Header :noexport:
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#+BEGIN_SRC C :comments link :tangle qmckl_memory.h
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#ifndef QMCKL_MEMORY_H
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#define QMCKL_MEMORY_H
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#include "qmckl.h"
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#+END_SRC
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** Source
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** Source :noexport:
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#+BEGIN_SRC C :comments link :tangle qmckl_memory.c
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#include <stdlib.h>
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#include "qmckl_memory.h"
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#+END_SRC
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** Test
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** Test :noexport:
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#+BEGIN_SRC C :comments link :tangle test_qmckl_memory.c
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#include "qmckl.h"
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#include "munit.h"
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@ -57,7 +57,7 @@ void* qmckl_malloc(const qmckl_context ctx, const size_t size) {
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#+END_SRC
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** Test
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** Test :noexport:
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#+BEGIN_SRC C :comments link :tangle test_qmckl_memory.c
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int *a;
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a = (int*) qmckl_malloc( (qmckl_context) 1, 3*sizeof(int));
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@ -83,12 +83,12 @@ void qmckl_free(void *ptr) {
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}
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#+END_SRC
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** Test
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** Test :noexport:
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#+BEGIN_SRC C :comments link :tangle test_qmckl_memory.c
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qmckl_free(a);
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#+END_SRC
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* End of files
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* End of files :noexport:
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** Header
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#+BEGIN_SRC C :comments link :tangle qmckl_memory.h
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