2021-03-09 01:16:23 +01:00
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#+TITLE: Distances
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#+SETUPFILE: ../docs/theme.setup
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2020-10-22 01:24:14 +02:00
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2021-03-09 01:16:23 +01:00
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Functions for the computation of distances between particles.
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2020-10-22 00:50:07 +02:00
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2021-03-09 01:16:23 +01:00
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* Headers :noexport:
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2020-10-22 00:50:07 +02:00
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2021-03-09 01:16:23 +01:00
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#+NAME: filename
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#+begin_src elisp tangle: no
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(file-name-nondirectory (substring buffer-file-name 0 -4))
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#+end_src
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#+begin_src c :comments link :tangle (eval c_test) :noweb yes
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#include "qmckl.h"
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#include "munit.h"
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MunitResult test_<<filename()>>() {
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qmckl_context context;
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context = qmckl_context_create();
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#+end_src
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2021-03-09 01:16:23 +01:00
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* Squared distance
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~qmckl_distance_sq~ computes the matrix of the squared distances
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between all pairs of points in two sets, one point within each set:
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\[
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C_{ij} = \sum_{k=1}^3 (A_{k,i}-B_{k,j})^2
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\]
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| ~context~ | input | Global state |
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| ~transa~ | input | Array ~A~ is ~N~: Normal, ~T~: Transposed |
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| ~transb~ | input | Array ~B~ is ~N~: Normal, ~T~: Transposed |
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| ~m~ | input | Number of points in the first set |
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| ~n~ | input | Number of points in the second set |
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| ~A(lda,3)~ | input | Array containing the $m \times 3$ matrix $A$ |
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| ~lda~ | input | Leading dimension of array ~A~ |
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| ~B(ldb,3)~ | input | Array containing the $n \times 3$ matrix $B$ |
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| ~ldb~ | input | Leading dimension of array ~B~ |
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| ~C(ldc,n)~ | output | Array containing the $m \times n$ matrix $C$ |
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| ~ldc~ | input | Leading dimension of array ~C~ |
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*** Requirements
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- ~context~ is not 0
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- ~m~ > 0
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- ~n~ > 0
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- ~lda~ >= 3 if ~transa~ is ~N~
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- ~lda~ >= m if ~transa~ is ~T~
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- ~ldb~ >= 3 if ~transb~ is ~N~
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- ~ldb~ >= n if ~transb~ is ~T~
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- ~ldc~ >= m
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- ~A~ is allocated with at least $3 \times m \times 8$ bytes
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- ~B~ is allocated with at least $3 \times n \times 8$ bytes
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- ~C~ is allocated with at least $m \times n \times 8$ bytes
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2021-03-09 01:16:23 +01:00
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*** Performance
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This function might be more efficient when ~A~ and ~B~ are
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transposed.
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#+begin_src c :comments org :tangle (eval h)
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qmckl_exit_code qmckl_distance_sq(const qmckl_context context,
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const char transa, const char transb,
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const int64_t m, const int64_t n,
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const double *A, const int64_t lda,
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const double *B, const int64_t ldb,
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const double *C, const int64_t ldc);
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#+end_src
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*** Source
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#+begin_src f90 :tangle (eval f)
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integer function qmckl_distance_sq_f(context, transa, transb, m, n, A, LDA, B, LDB, C, LDC) result(info)
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use qmckl
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implicit none
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integer*8 , intent(in) :: context
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character , intent(in) :: transa, transb
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integer*8 , intent(in) :: m, n
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integer*8 , intent(in) :: lda
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real*8 , intent(in) :: A(lda,*)
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integer*8 , intent(in) :: ldb
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real*8 , intent(in) :: B(ldb,*)
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integer*8 , intent(in) :: ldc
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real*8 , intent(out) :: C(ldc,*)
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integer*8 :: i,j
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real*8 :: x, y, z
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integer :: transab
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info = 0
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if (context == QMCKL_NULL_CONTEXT) then
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info = QMCKL_INVALID_CONTEXT
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return
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endif
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if (m <= 0_8) then
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info = QMCKL_INVALID_ARG_4
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return
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endif
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if (n <= 0_8) then
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info = QMCKL_INVALID_ARG_5
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return
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endif
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if (transa == 'N' .or. transa == 'n') then
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transab = 0
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else if (transa == 'T' .or. transa == 't') then
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transab = 1
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else
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transab = -100
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endif
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if (transb == 'N' .or. transb == 'n') then
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continue
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else if (transa == 'T' .or. transa == 't') then
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transab = transab + 2
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else
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transab = -100
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endif
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if (transab < 0) then
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info = QMCKL_INVALID_ARG_1
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return
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endif
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if (iand(transab,1) == 0 .and. LDA < 3) then
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info = QMCKL_INVALID_ARG_7
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return
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endif
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if (iand(transab,1) == 1 .and. LDA < m) then
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info = QMCKL_INVALID_ARG_7
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return
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endif
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if (iand(transab,2) == 0 .and. LDA < 3) then
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info = QMCKL_INVALID_ARG_7
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return
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endif
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if (iand(transab,2) == 2 .and. LDA < m) then
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info = QMCKL_INVALID_ARG_7
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return
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endif
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select case (transab)
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case(0)
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do j=1,n
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do i=1,m
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x = A(1,i) - B(1,j)
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y = A(2,i) - B(2,j)
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z = A(3,i) - B(3,j)
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C(i,j) = x*x + y*y + z*z
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end do
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end do
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case(1)
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do j=1,n
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do i=1,m
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x = A(i,1) - B(1,j)
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y = A(i,2) - B(2,j)
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z = A(i,3) - B(3,j)
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C(i,j) = x*x + y*y + z*z
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end do
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end do
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case(2)
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do j=1,n
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do i=1,m
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x = A(1,i) - B(j,1)
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y = A(2,i) - B(j,2)
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z = A(3,i) - B(j,3)
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C(i,j) = x*x + y*y + z*z
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end do
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end do
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case(3)
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do j=1,n
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do i=1,m
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x = A(i,1) - B(j,1)
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y = A(i,2) - B(j,2)
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z = A(i,3) - B(j,3)
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C(i,j) = x*x + y*y + z*z
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end do
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end do
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end select
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end function qmckl_distance_sq_f
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#+end_src
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*** C interface :noexport:
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#+begin_src f90 :tangle (eval f)
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integer(c_int32_t) function qmckl_distance_sq(context, transa, transb, m, n, A, LDA, B, LDB, C, LDC) &
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bind(C) result(info)
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use, intrinsic :: iso_c_binding
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implicit none
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integer (c_int64_t) , intent(in) , value :: context
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character (c_char) , intent(in) , value :: transa, transb
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integer (c_int64_t) , intent(in) , value :: m, n
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integer (c_int64_t) , intent(in) , value :: lda
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real (c_double) , intent(in) :: A(lda,3)
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integer (c_int64_t) , intent(in) , value :: ldb
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real (c_double) , intent(in) :: B(ldb,3)
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integer (c_int64_t) , intent(in) , value :: ldc
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real (c_double) , intent(out) :: C(ldc,n)
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integer, external :: qmckl_distance_sq_f
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info = qmckl_distance_sq_f(context, transa, transb, m, n, A, LDA, B, LDB, C, LDC)
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end function qmckl_distance_sq
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#+end_src
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#+begin_src f90 :tangle (eval fh)
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interface
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integer(c_int32_t) function qmckl_distance_sq(context, transa, transb, m, n, A, LDA, B, LDB, C, LDC) &
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bind(C)
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use, intrinsic :: iso_c_binding
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implicit none
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integer (c_int64_t) , intent(in) , value :: context
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character (c_char) , intent(in) , value :: transa, transb
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integer (c_int64_t) , intent(in) , value :: m, n
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integer (c_int64_t) , intent(in) , value :: lda
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integer (c_int64_t) , intent(in) , value :: ldb
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integer (c_int64_t) , intent(in) , value :: ldc
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real (c_double) , intent(in) :: A(lda,3)
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real (c_double) , intent(in) :: B(ldb,3)
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real (c_double) , intent(out) :: C(ldc,n)
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end function qmckl_distance_sq
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end interface
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#+end_src
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*** Test :noexport:
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#+begin_src f90 :tangle (eval f_test)
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integer(c_int32_t) function test_qmckl_distance_sq(context) bind(C)
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use qmckl
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implicit none
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integer(c_int64_t), intent(in), value :: context
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double precision, allocatable :: A(:,:), B(:,:), C(:,:)
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integer*8 :: m, n, LDA, LDB, LDC
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double precision :: x
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integer*8 :: i,j
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m = 5
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n = 6
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LDA = m
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LDB = n
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LDC = 5
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allocate( A(LDA,m), B(LDB,n), C(LDC,n) )
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do j=1,m
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do i=1,m
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A(i,j) = -10.d0 + dble(i+j)
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end do
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end do
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do j=1,n
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do i=1,n
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B(i,j) = -1.d0 + dble(i*j)
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end do
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end do
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test_qmckl_distance_sq = &
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qmckl_distance_sq(context, 'X', 't', m, n, A, LDA, B, LDB, C, LDC)
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if (test_qmckl_distance_sq == 0) return
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2021-03-19 00:10:35 +01:00
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test_qmckl_distance_sq = &
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qmckl_distance_sq(context, 't', 'X', m, n, A, LDA, B, LDB, C, LDC)
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2020-10-28 20:15:36 +01:00
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if (test_qmckl_distance_sq == 0) return
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2021-03-19 00:10:35 +01:00
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test_qmckl_distance_sq = &
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qmckl_distance_sq(context, 'T', 't', m, n, A, LDA, B, LDB, C, LDC)
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2020-10-26 19:30:50 +01:00
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if (test_qmckl_distance_sq /= 0) return
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test_qmckl_distance_sq = -1
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do j=1,n
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do i=1,m
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2020-10-30 16:22:29 +01:00
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x = (A(i,1)-B(j,1))**2 + &
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(A(i,2)-B(j,2))**2 + &
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(A(i,3)-B(j,3))**2
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if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return
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2020-10-26 19:30:50 +01:00
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end do
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end do
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2020-10-28 20:15:36 +01:00
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2021-03-19 00:10:35 +01:00
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test_qmckl_distance_sq = &
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qmckl_distance_sq(context, 'n', 'T', m, n, A, LDA, B, LDB, C, LDC)
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2020-10-28 20:15:36 +01:00
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if (test_qmckl_distance_sq /= 0) return
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test_qmckl_distance_sq = -1
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|
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|
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|
do j=1,n
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|
do i=1,m
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2020-10-30 16:22:29 +01:00
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|
x = (A(1,i)-B(j,1))**2 + &
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(A(2,i)-B(j,2))**2 + &
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(A(3,i)-B(j,3))**2
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|
if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return
|
2020-10-28 20:15:36 +01:00
|
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|
end do
|
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end do
|
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|
2021-03-19 00:10:35 +01:00
|
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|
test_qmckl_distance_sq = &
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|
qmckl_distance_sq(context, 'T', 'n', m, n, A, LDA, B, LDB, C, LDC)
|
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|
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|
2020-10-28 20:15:36 +01:00
|
|
|
if (test_qmckl_distance_sq /= 0) return
|
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|
|
|
|
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|
test_qmckl_distance_sq = -1
|
|
|
|
|
|
|
|
do j=1,n
|
|
|
|
do i=1,m
|
2020-10-30 16:22:29 +01:00
|
|
|
x = (A(i,1)-B(1,j))**2 + &
|
|
|
|
(A(i,2)-B(2,j))**2 + &
|
|
|
|
(A(i,3)-B(3,j))**2
|
|
|
|
if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return
|
2020-10-28 20:15:36 +01:00
|
|
|
end do
|
|
|
|
end do
|
|
|
|
|
2021-03-19 00:10:35 +01:00
|
|
|
test_qmckl_distance_sq = &
|
|
|
|
qmckl_distance_sq(context, 'n', 'N', m, n, A, LDA, B, LDB, C, LDC)
|
|
|
|
|
2020-10-28 20:15:36 +01:00
|
|
|
if (test_qmckl_distance_sq /= 0) return
|
|
|
|
|
|
|
|
test_qmckl_distance_sq = -1
|
|
|
|
|
|
|
|
do j=1,n
|
|
|
|
do i=1,m
|
2020-10-30 16:22:29 +01:00
|
|
|
x = (A(1,i)-B(1,j))**2 + &
|
|
|
|
(A(2,i)-B(2,j))**2 + &
|
|
|
|
(A(3,i)-B(3,j))**2
|
|
|
|
if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return
|
2020-10-28 20:15:36 +01:00
|
|
|
end do
|
|
|
|
end do
|
2020-10-30 16:22:29 +01:00
|
|
|
|
2020-10-26 19:30:50 +01:00
|
|
|
test_qmckl_distance_sq = 0
|
2020-10-30 16:22:29 +01:00
|
|
|
|
2020-10-26 19:30:50 +01:00
|
|
|
deallocate(A,B,C)
|
|
|
|
end function test_qmckl_distance_sq
|
2021-03-09 01:16:23 +01:00
|
|
|
#+end_src
|
2020-10-30 16:22:29 +01:00
|
|
|
|
2021-03-09 01:16:23 +01:00
|
|
|
#+begin_src c :comments link :tangle (eval c_test)
|
2020-10-26 19:30:50 +01:00
|
|
|
int test_qmckl_distance_sq(qmckl_context context);
|
|
|
|
munit_assert_int(0, ==, test_qmckl_distance_sq(context));
|
2021-03-09 01:16:23 +01:00
|
|
|
#+end_src
|
|
|
|
* End of files :noexport:
|
2020-10-22 00:50:07 +02:00
|
|
|
|
2021-03-09 01:16:23 +01:00
|
|
|
#+begin_src c :comments link :tangle (eval c_test)
|
2020-10-22 01:24:14 +02:00
|
|
|
if (qmckl_context_destroy(context) != QMCKL_SUCCESS)
|
2020-10-22 00:50:07 +02:00
|
|
|
return QMCKL_FAILURE;
|
|
|
|
return MUNIT_OK;
|
2020-10-22 01:24:14 +02:00
|
|
|
}
|
2020-10-22 00:50:07 +02:00
|
|
|
|
2021-03-09 01:16:23 +01:00
|
|
|
#+end_src
|
2020-11-05 15:27:25 +01:00
|
|
|
|
|
|
|
|
2021-03-09 01:16:23 +01:00
|
|
|
# -*- mode: org -*-
|
|
|
|
# vim: syntax=c
|