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Added transa/transb in distances
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@ -14,4 +14,5 @@ context.
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* Performance info
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* Benchmark interpolation of basis functions
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* Complex numbers
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* Adjustable number for derivatives (1,2,3)
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@ -43,12 +43,14 @@ MunitResult test_qmckl_distance() {
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Computes the matrix of the squared distances between all pairs of
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points in two sets, one point within each set:
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\[
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C_{ij} = \sum_{k=1}^3 (A_{i,k}-B_{j,k})^2
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C_{ij} = \sum_{k=1}^3 (A_{k,i}-B_{k,j})^2
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\]
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*** Arguments
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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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@ -63,16 +65,24 @@ MunitResult test_qmckl_distance() {
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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= >= m
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- =ldb= >= n
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- =ldc= >= m
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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 if =transa= is =
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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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*** 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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*** Header
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#+BEGIN_SRC C :comments link :tangle qmckl_distance.h
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qmckl_exit_code qmckl_distance_sq(qmckl_context context,
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char transa, char transb,
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int64_t m, int64_t n,
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double *A, int64_t lda,
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double *B, int64_t ldb,
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@ -81,19 +91,21 @@ qmckl_exit_code qmckl_distance_sq(qmckl_context context,
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*** Source
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#+BEGIN_SRC f90 :comments link :tangle qmckl_distance.f90
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integer function qmckl_distance_sq_f(context, m, n, A, LDA, B, LDB, C, LDC) result(info)
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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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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,3)
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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,3)
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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,n)
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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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@ -112,40 +124,107 @@ integer function qmckl_distance_sq_f(context, m, n, A, LDA, B, LDB, C, LDC) resu
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return
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endif
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if (LDA < m) then
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info = -4
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return
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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 (LDB < n) then
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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 = -4
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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 = -5
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return
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endif
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if (LDC < m) then
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if (iand(transab,1) == 1 .and. LDA < m) then
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info = -6
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return
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endif
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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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if (iand(transab,2) == 0 .and. LDA < 3) then
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info = -6
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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 = -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 :comments link :tangle qmckl_distance.f90
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integer(c_int32_t) function qmckl_distance_sq(context, m, n, A, LDA, B, LDB, C, LDC) &
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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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@ -155,17 +234,18 @@ integer(c_int32_t) function qmckl_distance_sq(context, m, n, A, LDA, B, LDB, C,
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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, m, n, A, LDA, B, LDB, C, LDC)
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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 :comments link :tangle qmckl_distance.fh
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interface
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integer(c_int32_t) function qmckl_distance_sq(context, m, n, A, LDA, B, LDB, C, LDC) &
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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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@ -192,22 +272,30 @@ integer(c_int32_t) function test_qmckl_distance_sq(context) bind(C)
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m = 5
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n = 6
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LDA = 6
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LDB = 10
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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,3), B(LDB,3), C(LDC,n) )
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allocate( A(LDA,m), B(LDB,n), C(LDC,n) )
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do j=1,3
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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 = qmckl_distance_sq(context, m, n, A, LDA, B, LDB, C, LDC)
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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
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@ -220,6 +308,49 @@ integer(c_int32_t) function test_qmckl_distance_sq(context) bind(C)
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if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return
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end do
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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
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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))**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
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end do
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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
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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))**2 + &
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(A(i,2)-B(2,j))**2 + &
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(A(i,3)-B(3,j))**2
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if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return
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end do
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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
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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))**2 + &
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(A(2,i)-B(2,j))**2 + &
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(A(3,i)-B(3,j))**2
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if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return
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end do
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end do
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test_qmckl_distance_sq = 0
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deallocate(A,B,C)
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@ -230,14 +361,14 @@ end function test_qmckl_distance_sq
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int test_qmckl_distance_sq(qmckl_context context);
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munit_assert_int(0, ==, test_qmckl_distance_sq(context));
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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 :noexport:
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*** Header
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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 :noexport:
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*** Test
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#+BEGIN_SRC C :comments link :tangle test_qmckl_distance.c
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if (qmckl_context_destroy(context) != QMCKL_SUCCESS)
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return QMCKL_FAILURE;
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