mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-12-22 20:36:01 +01:00
Added noexport
This commit is contained in:
parent
5e9e74f743
commit
959d4d1110
@ -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 <math.h>
|
||||
#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 <stdio.h>
|
||||
@ -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
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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 <math.h>
|
||||
#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);
|
||||
|
||||
@ -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 <stdlib.h>
|
||||
#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
|
||||
|
||||
Loading…
Reference in New Issue
Block a user