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Distance test in Fortran

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Anthony Scemama 2020-10-26 18:24:23 +01:00
parent f0c9226393
commit 4c7b2213f4
1 changed files with 52 additions and 44 deletions
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src/qmckl_distance.org
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@ -34,34 +34,8 @@ Function for the computation of distances between particles.
#include "munit.h"
MunitResult test_qmckl_distance() {
qmckl_context context;
int64_t m, n, LDA, LDB, LDC;
double *A, *B, *C ;
int i, j;
context = qmckl_context_create();
m = 5;
n = 6;
LDA = 6;
LDB = 10;
LDC = 5;
A = (double*) qmckl_malloc (context, LDA*4*sizeof(double));
B = (double*) qmckl_malloc (context, LDB*3*sizeof(double));
C = (double*) qmckl_malloc (context, LDC*n*sizeof(double));
for (j=0 ; j<3 ; j++) {
for (i=0 ; i<m ; i++) {
A[i+j*LDA] = -10. + (double) (i+j);
}
}
for (j=0 ; j<3 ; j++) {
for (i=0 ; i<n ; i++) {
B[i+j*LDB] = -1. + (double) (i*j);
}
}
#+END_SRC
@ -189,21 +163,58 @@ end function qmckl_distance_sq
#+END_SRC
*** Test :noexport:
#+BEGIN_SRC f90 :comments link :tangle test_qmckl_distance_f.f90
integer(c_int32_t) function test_qmckl_distance_sq(context) bind(C)
use iso_c_binding
implicit none
integer(c_int64_t), intent(in), value :: context
double precision, allocatable :: A(:,:), B(:,:), C(:,:)
integer*8 :: m, n, LDA, LDB, LDC
double precision :: x
integer*8 :: i,j
integer, external :: qmckl_distance_sq_f
m = 5
n = 6
LDA = 6
LDB = 10
LDC = 5
allocate( A(LDA,3), B(LDB,3), C(LDC,n) )
do j=1,3
do i=1,m
A(i,j) = -10.d0 + dble(i+j)
end do
do i=1,n
B(i,j) = -1.d0 + dble(i*j)
end do
end do
test_qmckl_distance_sq = qmckl_distance_sq_f(context, m, n, A, LDA, B, LDB, C, LDC)
if (test_qmckl_distance_sq /= 0) return
test_qmckl_distance_sq = -1
do j=1,n
do i=1,m
x = (A(i,1)-B(j,1))**2 + &
(A(i,2)-B(j,2))**2 + &
(A(i,3)-B(j,3))**2
if ( dabs(1.d0 - C(i,j)/x) > 1.d-12 ) return
end do
end do
test_qmckl_distance_sq = 0
deallocate(A,B,C)
end function test_qmckl_distance_sq
#+END_SRC
#+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 );
}
}
int test_qmckl_distance_sq(qmckl_context context);
munit_assert_int(0, ==, test_qmckl_distance_sq(context));
#+END_SRC
* End of files
@ -214,9 +225,6 @@ end function qmckl_distance_sq
*** Test :noexport:
#+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;