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qmckl/org/qmckl_distance.org

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#+TITLE: Inter-particle distances
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#+SETUPFILE: ../tools/theme.setup
#+INCLUDE: ../tools/lib.org
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Functions for the computation of distances between particles.
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* Headers :noexport:
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#+begin_src elisp :noexport :results none
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(org-babel-lob-ingest "../tools/lib.org")
#+end_src
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#+begin_src c :comments link :tangle (eval c_test) :noweb yes
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#include "qmckl.h"
#include "munit.h"
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#ifdef HAVE_CONFIG_H
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#include "config.h"
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#endif
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MunitResult test_<<filename()>>() {
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qmckl_context context;
context = qmckl_context_create();
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#+end_src
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* Squared distance
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** ~qmckl_distance_sq~
:PROPERTIES:
:Name: qmckl_distance_sq
:CRetType: qmckl_exit_code
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:FRetType: qmckl_exit_code
:END:
~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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\[
C_{ij} = \sum_{k=1}^3 (A_{k,i}-B_{k,j})^2
\]
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#+NAME: qmckl_distance_sq_args
| qmckl_context | context | in | Global state |
| char | transa | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed |
| char | transb | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed |
| int64_t | m | in | Number of points in the first set |
| int64_t | n | in | Number of points in the second set |
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| double | A[][lda] | in | Array containing the $m \times 3$ matrix $A$ |
| int64_t | lda | in | Leading dimension of array ~A~ |
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| double | B[][ldb] | in | Array containing the $n \times 3$ matrix $B$ |
| int64_t | ldb | in | Leading dimension of array ~B~ |
| double | C[n][ldc] | out | Array containing the $m \times n$ matrix $C$ |
| int64_t | ldc | in | Leading dimension of array ~C~ |
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*** Requirements
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- ~context~ is not ~QMCKL_NULL_CONTEXT~
- ~m > 0~
- ~n > 0~
- ~lda >= 3~ if ~transa == 'N'~
- ~lda >= m~ if ~transa == 'T'~
- ~ldb >= 3~ if ~transb == 'N'~
- ~ldb >= n~ if ~transb == 'T'~
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- ~ldc >= m~
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- ~A~ is allocated with at least $3 \times m \times 8$ bytes
- ~B~ is allocated with at least $3 \times n \times 8$ bytes
- ~C~ is allocated with at least $m \times n \times 8$ bytes
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*** C header
#+CALL: generate_c_header(table=qmckl_distance_sq_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+RESULTS:
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#+begin_src c :tangle (eval h_func) :comments org
qmckl_exit_code qmckl_distance_sq (
const qmckl_context context,
const char transa,
const char transb,
const int64_t m,
const int64_t n,
const double* A,
const int64_t lda,
const double* B,
const int64_t ldb,
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double* const C,
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const int64_t ldc );
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#+end_src
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*** Source
#+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(qmckl_context) , intent(in) :: context
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character , intent(in) :: transa, transb
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integer*8 , intent(in) :: m, n
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
real*8 :: x, y, z
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integer :: transab
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info = QMCKL_SUCCESS
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if (context == QMCKL_NULL_CONTEXT) then
info = QMCKL_INVALID_CONTEXT
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return
endif
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if (m <= 0_8) then
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info = QMCKL_INVALID_ARG_4
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return
endif
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if (n <= 0_8) then
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info = QMCKL_INVALID_ARG_5
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return
endif
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if (transa == 'N' .or. transa == 'n') then
transab = 0
else if (transa == 'T' .or. transa == 't') then
transab = 1
else
transab = -100
endif
if (transb == 'N' .or. transb == 'n') then
continue
else if (transa == 'T' .or. transa == 't') then
transab = transab + 2
else
transab = -100
endif
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
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
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
endif
if (iand(transab,2) == 2 .and. LDA < m) then
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info = QMCKL_INVALID_ARG_7
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return
endif
select case (transab)
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case(0)
do j=1,n
do i=1,m
x = A(1,i) - B(1,j)
y = A(2,i) - B(2,j)
z = A(3,i) - B(3,j)
C(i,j) = x*x + y*y + z*z
end do
end do
case(1)
do j=1,n
do i=1,m
x = A(i,1) - B(1,j)
y = A(i,2) - B(2,j)
z = A(i,3) - B(3,j)
C(i,j) = x*x + y*y + z*z
end do
end do
case(2)
do j=1,n
do i=1,m
x = A(1,i) - B(j,1)
y = A(2,i) - B(j,2)
z = A(3,i) - B(j,3)
C(i,j) = x*x + y*y + z*z
end do
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end do
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case(3)
do j=1,n
do i=1,m
x = A(i,1) - B(j,1)
y = A(i,2) - B(j,2)
z = A(i,3) - B(j,3)
C(i,j) = x*x + y*y + z*z
end do
end do
end select
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end function qmckl_distance_sq_f
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#+end_src
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*** Performance
This function might be more efficient when ~A~ and ~B~ are
transposed.
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** C interface :noexport:
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#+CALL: generate_c_interface(table=qmckl_distance_sq_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
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#+RESULTS:
#+begin_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_distance_sq &
(context, transa, transb, m, n, A, lda, B, ldb, C, ldc) &
bind(C) result(info)
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use, intrinsic :: iso_c_binding
implicit none
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integer (c_int64_t) , intent(in) , value :: context
character , intent(in) , value :: transa
character , intent(in) , value :: transb
integer (c_int64_t) , intent(in) , value :: m
integer (c_int64_t) , intent(in) , value :: n
real (c_double ) , intent(in) :: A(lda,*)
integer (c_int64_t) , intent(in) , value :: lda
real (c_double ) , intent(in) :: B(ldb,*)
integer (c_int64_t) , intent(in) , value :: ldb
real (c_double ) , intent(out) :: C(ldc,n)
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integer (c_int64_t) , intent(in) , value :: ldc
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integer(c_int32_t), external :: qmckl_distance_sq_f
info = qmckl_distance_sq_f &
(context, transa, transb, m, n, A, lda, B, ldb, C, ldc)
end function qmckl_distance_sq
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#+end_src
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#+CALL: generate_f_interface(table=qmckl_distance_sq_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
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#+RESULTS:
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
interface
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integer(c_int32_t) function qmckl_distance_sq &
(context, transa, transb, m, n, A, lda, B, ldb, C, ldc) &
bind(C)
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use, intrinsic :: iso_c_binding
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import
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implicit none
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integer (c_int64_t) , intent(in) , value :: context
character , intent(in) , value :: transa
character , intent(in) , value :: transb
integer (c_int64_t) , intent(in) , value :: m
integer (c_int64_t) , intent(in) , value :: n
real (c_double ) , intent(in) :: A(lda,*)
integer (c_int64_t) , intent(in) , value :: lda
real (c_double ) , intent(in) :: B(ldb,*)
integer (c_int64_t) , intent(in) , value :: ldb
real (c_double ) , intent(out) :: C(ldc,n)
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integer (c_int64_t) , intent(in) , value :: ldc
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end function qmckl_distance_sq
end interface
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#+end_src
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*** Test :noexport:
#+begin_src f90 :tangle (eval f_test)
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integer(qmckl_exit_code) 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(qmckl_context), intent(in), value :: context
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double precision, allocatable :: A(:,:), B(:,:), C(:,:)
integer*8 :: m, n, LDA, LDB, LDC
double precision :: x
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integer*8 :: i,j
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m = 5
n = 6
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LDA = m
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
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
end do
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test_qmckl_distance_sq = &
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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test_qmckl_distance_sq = &
qmckl_distance_sq(context, 't', 'X', m, n, A, LDA, B, LDB, C, LDC)
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if (test_qmckl_distance_sq == 0) return
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test_qmckl_distance_sq = &
qmckl_distance_sq(context, 'T', 't', m, n, A, LDA, B, LDB, C, LDC)
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if (test_qmckl_distance_sq /= 0) return
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test_qmckl_distance_sq = -1
do j=1,n
do i=1,m
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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-14 ) return
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end do
end do
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test_qmckl_distance_sq = &
qmckl_distance_sq(context, 'n', 'T', m, n, A, LDA, B, LDB, C, LDC)
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if (test_qmckl_distance_sq /= 0) return
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test_qmckl_distance_sq = -1
do j=1,n
do i=1,m
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x = (A(1,i)-B(j,1))**2 + &
(A(2,i)-B(j,2))**2 + &
(A(3,i)-B(j,3))**2
if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return
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end do
end do
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test_qmckl_distance_sq = &
qmckl_distance_sq(context, 'T', 'n', m, n, A, LDA, B, LDB, C, LDC)
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if (test_qmckl_distance_sq /= 0) return
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test_qmckl_distance_sq = -1
do j=1,n
do i=1,m
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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
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end do
end do
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test_qmckl_distance_sq = &
qmckl_distance_sq(context, 'n', 'N', m, n, A, LDA, B, LDB, C, LDC)
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if (test_qmckl_distance_sq /= 0) return
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test_qmckl_distance_sq = -1
do j=1,n
do i=1,m
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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
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end do
end do
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test_qmckl_distance_sq = 0
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deallocate(A,B,C)
end function test_qmckl_distance_sq
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#+end_src
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#+begin_src c :comments link :tangle (eval c_test)
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int test_qmckl_distance_sq(qmckl_context context);
munit_assert_int(0, ==, test_qmckl_distance_sq(context));
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#+end_src
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* Distance
** ~qmckl_distance~
:PROPERTIES:
:Name: qmckl_distance
:CRetType: qmckl_exit_code
:FRetType: qmckl_exit_code
:END:
~qmckl_distance~ computes the matrix of the distances between all
pairs of points in two sets, one point within each set:
\[
C_{ij} = \sqrt{\sum_{k=1}^3 (A_{k,i}-B_{k,j})^2}
\]
#+NAME: qmckl_distance_args
| qmckl_context | context | in | Global state |
| char | transa | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed |
| char | transb | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed |
| int64_t | m | in | Number of points in the first set |
| int64_t | n | in | Number of points in the second set |
| double | A[][lda] | in | Array containing the $m \times 3$ matrix $A$ |
| int64_t | lda | in | Leading dimension of array ~A~ |
| double | B[][ldb] | in | Array containing the $n \times 3$ matrix $B$ |
| int64_t | ldb | in | Leading dimension of array ~B~ |
| double | C[n][ldc] | out | Array containing the $m \times n$ matrix $C$ |
| int64_t | ldc | in | Leading dimension of array ~C~ |
*** Requirements
- ~context~ is not ~QMCKL_NULL_CONTEXT~
- ~m > 0~
- ~n > 0~
- ~lda >= 3~ if ~transa == 'N'~
- ~lda >= m~ if ~transa == 'T'~
- ~ldb >= 3~ if ~transb == 'N'~
- ~ldb >= n~ if ~transb == 'T'~
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- ~ldc >= m~
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- ~A~ is allocated with at least $3 \times m \times 8$ bytes
- ~B~ is allocated with at least $3 \times n \times 8$ bytes
- ~C~ is allocated with at least $m \times n \times 8$ bytes
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*** C header
#+CALL: generate_c_header(table=qmckl_distance_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+RESULTS:
#+begin_src c :tangle (eval h_func) :comments org
qmckl_exit_code qmckl_distance (
const qmckl_context context,
const char transa,
const char transb,
const int64_t m,
const int64_t n,
const double* A,
const int64_t lda,
const double* B,
const int64_t ldb,
double* const C,
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const int64_t ldc );
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#+end_src
*** Source
#+begin_src f90 :tangle (eval f)
integer function qmckl_distance_f(context, transa, transb, m, n, &
A, LDA, B, LDB, C, LDC) &
result(info)
use qmckl
implicit none
integer(qmckl_context) , intent(in) :: context
character , intent(in) :: transa, transb
integer*8 , intent(in) :: m, n
integer*8 , intent(in) :: lda
real*8 , intent(in) :: A(lda,*)
integer*8 , intent(in) :: ldb
real*8 , intent(in) :: B(ldb,*)
integer*8 , intent(in) :: ldc
real*8 , intent(out) :: C(ldc,*)
integer*8 :: i,j
real*8 :: x, y, z
integer :: transab
info = QMCKL_SUCCESS
if (context == QMCKL_NULL_CONTEXT) then
info = QMCKL_INVALID_CONTEXT
return
endif
if (m <= 0_8) then
info = QMCKL_INVALID_ARG_4
return
endif
if (n <= 0_8) then
info = QMCKL_INVALID_ARG_5
return
endif
if (transa == 'N' .or. transa == 'n') then
transab = 0
else if (transa == 'T' .or. transa == 't') then
transab = 1
else
transab = -100
endif
if (transb == 'N' .or. transb == 'n') then
continue
else if (transa == 'T' .or. transa == 't') then
transab = transab + 2
else
transab = -100
endif
if (transab < 0) then
info = QMCKL_INVALID_ARG_1
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return
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endif
if (iand(transab,1) == 0 .and. LDA < 3) then
info = QMCKL_INVALID_ARG_7
return
endif
if (iand(transab,1) == 1 .and. LDA < m) then
info = QMCKL_INVALID_ARG_7
return
endif
if (iand(transab,2) == 0 .and. LDA < 3) then
info = QMCKL_INVALID_ARG_7
return
endif
if (iand(transab,2) == 2 .and. LDA < m) then
info = QMCKL_INVALID_ARG_7
return
endif
select case (transab)
case(0)
do j=1,n
do i=1,m
x = A(1,i) - B(1,j)
y = A(2,i) - B(2,j)
z = A(3,i) - B(3,j)
C(i,j) = x*x + y*y + z*z
end do
C(:,j) = dsqrt(C(:,j))
end do
case(1)
do j=1,n
do i=1,m
x = A(i,1) - B(1,j)
y = A(i,2) - B(2,j)
z = A(i,3) - B(3,j)
C(i,j) = x*x + y*y + z*z
end do
C(:,j) = dsqrt(C(:,j))
end do
case(2)
do j=1,n
do i=1,m
x = A(1,i) - B(j,1)
y = A(2,i) - B(j,2)
z = A(3,i) - B(j,3)
C(i,j) = x*x + y*y + z*z
end do
C(:,j) = dsqrt(C(:,j))
end do
case(3)
do j=1,n
do i=1,m
x = A(i,1) - B(j,1)
y = A(i,2) - B(j,2)
z = A(i,3) - B(j,3)
C(i,j) = x*x + y*y + z*z
end do
C(:,j) = dsqrt(C(:,j))
end do
end select
end function qmckl_distance_f
#+end_src
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*** Performance
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This function might be more efficient when ~A~ and ~B~ are
transposed.
** C interface :noexport:
#+CALL: generate_c_interface(table=qmckl_distance_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
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#+RESULTS:
#+begin_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_distance &
(context, transa, transb, m, n, A, lda, B, ldb, C, ldc) &
bind(C) result(info)
use, intrinsic :: iso_c_binding
implicit none
integer (c_int64_t) , intent(in) , value :: context
character , intent(in) , value :: transa
character , intent(in) , value :: transb
integer (c_int64_t) , intent(in) , value :: m
integer (c_int64_t) , intent(in) , value :: n
real (c_double ) , intent(in) :: A(lda,*)
integer (c_int64_t) , intent(in) , value :: lda
real (c_double ) , intent(in) :: B(ldb,*)
integer (c_int64_t) , intent(in) , value :: ldb
real (c_double ) , intent(out) :: C(ldc,n)
integer (c_int64_t) , intent(in) , value :: ldc
integer(c_int32_t), external :: qmckl_distance_f
info = qmckl_distance_f &
(context, transa, transb, m, n, A, lda, B, ldb, C, ldc)
end function qmckl_distance
#+end_src
#+CALL: generate_f_interface(table=qmckl_distance_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
#+RESULTS:
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
interface
integer(c_int32_t) function qmckl_distance &
(context, transa, transb, m, n, A, lda, B, ldb, C, ldc) &
bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
character , intent(in) , value :: transa
character , intent(in) , value :: transb
integer (c_int64_t) , intent(in) , value :: m
integer (c_int64_t) , intent(in) , value :: n
real (c_double ) , intent(in) :: A(lda,*)
integer (c_int64_t) , intent(in) , value :: lda
real (c_double ) , intent(in) :: B(ldb,*)
integer (c_int64_t) , intent(in) , value :: ldb
real (c_double ) , intent(out) :: C(ldc,n)
integer (c_int64_t) , intent(in) , value :: ldc
end function qmckl_distance
end interface
#+end_src
*** Test :noexport:
#+begin_src f90 :tangle (eval f_test)
integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C)
use qmckl
implicit none
integer(qmckl_context), intent(in), value :: context
double precision, allocatable :: A(:,:), B(:,:), C(:,:)
integer*8 :: m, n, LDA, LDB, LDC
double precision :: x
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integer*8 :: i,j
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m = 5
n = 6
LDA = m
LDB = n
LDC = 5
allocate( A(LDA,m), B(LDB,n), C(LDC,n) )
do j=1,m
do i=1,m
A(i,j) = -10.d0 + dble(i+j)
end do
end do
do j=1,n
do i=1,n
B(i,j) = -1.d0 + dble(i*j)
end do
end do
test_qmckl_dist = &
qmckl_distance(context, 'X', 't', m, n, A, LDA, B, LDB, C, LDC)
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if (test_qmckl_dist == 0) return
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test_qmckl_dist = &
qmckl_distance(context, 't', 'X', m, n, A, LDA, B, LDB, C, LDC)
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if (test_qmckl_dist == 0) return
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test_qmckl_dist = &
qmckl_distance(context, 'T', 't', m, n, A, LDA, B, LDB, C, LDC)
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if (test_qmckl_dist /= 0) return
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test_qmckl_dist = -1
do j=1,n
do i=1,m
x = dsqrt((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-14 ) return
end do
end do
test_qmckl_dist = &
qmckl_distance(context, 'n', 'T', m, n, A, LDA, B, LDB, C, LDC)
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if (test_qmckl_dist /= 0) return
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test_qmckl_dist = -1
do j=1,n
do i=1,m
x = dsqrt((A(1,i)-B(j,1))**2 + &
(A(2,i)-B(j,2))**2 + &
(A(3,i)-B(j,3))**2)
if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return
end do
end do
test_qmckl_dist = &
qmckl_distance(context, 'T', 'n', m, n, A, LDA, B, LDB, C, LDC)
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if (test_qmckl_dist /= 0) return
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test_qmckl_dist = -1
do j=1,n
do i=1,m
x = dsqrt((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
end do
end do
test_qmckl_dist = &
qmckl_distance(context, 'n', 'N', m, n, A, LDA, B, LDB, C, LDC)
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if (test_qmckl_dist /= 0) return
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test_qmckl_dist = -1
do j=1,n
do i=1,m
x = dsqrt((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
end do
end do
test_qmckl_dist = 0
deallocate(A,B,C)
end function test_qmckl_dist
#+end_src
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#+begin_src c :comments link :tangle (eval c_test)
int test_qmckl_dist(qmckl_context context);
munit_assert_int(0, ==, test_qmckl_dist(context));
#+end_src
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* End of files :noexport:
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#+begin_src c :comments link :tangle (eval c_test)
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if (qmckl_context_destroy(context) != QMCKL_SUCCESS)
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return QMCKL_FAILURE;
return MUNIT_OK;
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}
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#+end_src
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# -*- mode: org -*-
# vim: syntax=c