mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-06-30 00:44:52 +02:00
1057 lines
29 KiB
Org Mode
1057 lines
29 KiB
Org Mode
#+TITLE: Inter-particle distances
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#+SETUPFILE: ../tools/theme.setup
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#+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")
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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 "assert.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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int main() {
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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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* Squared distance
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** ~qmckl_distance_sq~
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:PROPERTIES:
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:Name: qmckl_distance_sq
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:CRetType: qmckl_exit_code
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:FRetType: qmckl_exit_code
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: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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\[
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C_{ij} = \sum_{k=1}^3 (A_{k,i}-B_{k,j})^2
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\]
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#+NAME: qmckl_distance_sq_args
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| qmckl_context | context | in | Global state |
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| char | transa | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed |
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| char | transb | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed |
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| int64_t | m | in | Number of points in the first set |
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| 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 $A$ |
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| int64_t | lda | in | Leading dimension of array ~A~ |
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| double | B[][ldb] | in | Array containing the $n \times 3$ matrix $B$ |
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| int64_t | ldb | in | Leading dimension of array ~B~ |
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| double | C[n][ldc] | out | Array containing the $m \times n$ matrix $C$ |
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| int64_t | ldc | in | Leading dimension of array ~C~ |
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*** Requirements
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- ~context~ is not ~QMCKL_NULL_CONTEXT~
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- ~m > 0~
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- ~n > 0~
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- ~lda >= 3~ if ~transa == 'N'~
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- ~lda >= m~ if ~transa == 'T'~
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- ~ldb >= 3~ if ~transb == 'N'~
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- ~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
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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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*** C header
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#+CALL: generate_c_header(table=qmckl_distance_sq_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+RESULTS:
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#+begin_src c :tangle (eval h_func) :comments org
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qmckl_exit_code qmckl_distance_sq (
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const qmckl_context context,
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const char transa,
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const char transb,
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const int64_t m,
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const int64_t n,
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const double* A,
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const int64_t lda,
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const double* B,
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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
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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, &
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A, LDA, B, LDB, C, LDC) &
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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
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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 = QMCKL_SUCCESS
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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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*** Performance
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This function is more efficient when ~A~ and ~B~ are
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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:
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#+begin_src f90 :tangle (eval f) :comments org :exports none
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integer(c_int32_t) function qmckl_distance_sq &
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(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 , intent(in) , value :: transa
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character , intent(in) , value :: transb
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integer (c_int64_t) , intent(in) , value :: m
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integer (c_int64_t) , intent(in) , value :: n
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real (c_double ) , intent(in) :: A(lda,*)
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integer (c_int64_t) , intent(in) , value :: lda
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real (c_double ) , intent(in) :: B(ldb,*)
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integer (c_int64_t) , intent(in) , value :: ldb
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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
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info = qmckl_distance_sq_f &
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(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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#+CALL: generate_f_interface(table=qmckl_distance_sq_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
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#+RESULTS:
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#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
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interface
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integer(c_int32_t) function qmckl_distance_sq &
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(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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import
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implicit none
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integer (c_int64_t) , intent(in) , value :: context
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character , intent(in) , value :: transa
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character , intent(in) , value :: transb
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integer (c_int64_t) , intent(in) , value :: m
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integer (c_int64_t) , intent(in) , value :: n
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real (c_double ) , intent(in) :: A(lda,*)
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integer (c_int64_t) , intent(in) , value :: lda
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real (c_double ) , intent(in) :: B(ldb,*)
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integer (c_int64_t) , intent(in) , value :: ldb
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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
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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(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(:,:)
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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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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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if (test_qmckl_distance_sq == 0) return
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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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if (test_qmckl_distance_sq /= 0) return
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test_qmckl_distance_sq = QMCKL_FAILURE
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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))**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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end do
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end do
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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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if (test_qmckl_distance_sq /= 0) return
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test_qmckl_distance_sq = QMCKL_FAILURE
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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 = &
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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 = QMCKL_FAILURE
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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 = &
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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 = QMCKL_FAILURE
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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 = QMCKL_SUCCESS
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deallocate(A,B,C)
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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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qmckl_exit_code test_qmckl_distance_sq(qmckl_context context);
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assert(test_qmckl_distance_sq(context) == QMCKL_SUCCESS);
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#+end_src
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* Distance
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** ~qmckl_distance~
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:PROPERTIES:
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:Name: qmckl_distance
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:CRetType: qmckl_exit_code
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:FRetType: qmckl_exit_code
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:END: ~qmckl_distance~ computes the matrix of the distances between all
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pairs of points in two sets, one point within each set:
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\[
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C_{ij} = \sqrt{\sum_{k=1}^3 (A_{k,i}-B_{k,j})^2}
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\]
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If the input array is normal (~'N'~), the xyz coordinates are in
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the leading dimension: ~[n][3]~ in C and ~(3,n)~ in Fortran.
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#+NAME: qmckl_distance_args
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| qmckl_context | context | in | Global state |
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| char | transa | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed |
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| char | transb | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed |
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| int64_t | m | in | Number of points in the first set |
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| 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 $A$ |
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| int64_t | lda | in | Leading dimension of array ~A~ |
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| double | B[][ldb] | in | Array containing the $n \times 3$ matrix $B$ |
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| int64_t | ldb | in | Leading dimension of array ~B~ |
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| double | C[n][ldc] | out | Array containing the $m \times n$ matrix $C$ |
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| int64_t | ldc | in | Leading dimension of array ~C~ |
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*** Requirements
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- ~context~ is not ~QMCKL_NULL_CONTEXT~
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- ~m > 0~
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- ~n > 0~
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- ~lda >= 3~ if ~transa == 'N'~
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- ~lda >= m~ if ~transa == 'T'~
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- ~ldb >= 3~ if ~transb == 'N'~
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- ~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
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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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*** C header
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#+CALL: generate_c_header(table=qmckl_distance_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+RESULTS:
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#+begin_src c :tangle (eval h_func) :comments org
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qmckl_exit_code qmckl_distance (
|
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const qmckl_context context,
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const char transa,
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const char transb,
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const int64_t m,
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const int64_t n,
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const double* A,
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const int64_t lda,
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const double* B,
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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
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|
#+begin_src f90 :tangle (eval f)
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integer function qmckl_distance_f(context, transa, transb, m, n, &
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A, LDA, B, LDB, C, LDC) &
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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
|
|
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
|
|
return
|
|
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
|
|
|
|
*** Performance
|
|
|
|
This function is 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"))
|
|
|
|
#+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
|
|
integer*8 :: i,j
|
|
|
|
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)
|
|
|
|
if (test_qmckl_dist == 0) return
|
|
|
|
test_qmckl_dist = &
|
|
qmckl_distance(context, 't', 'X', m, n, A, LDA, B, LDB, C, LDC)
|
|
|
|
if (test_qmckl_dist == 0) return
|
|
|
|
test_qmckl_dist = &
|
|
qmckl_distance(context, 'T', 't', m, n, A, LDA, B, LDB, C, LDC)
|
|
|
|
if (test_qmckl_dist /= 0) return
|
|
|
|
test_qmckl_dist = QMCKL_FAILURE
|
|
|
|
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)
|
|
|
|
if (test_qmckl_dist /= 0) return
|
|
|
|
test_qmckl_dist = QMCKL_FAILURE
|
|
|
|
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)
|
|
|
|
if (test_qmckl_dist /= 0) return
|
|
|
|
test_qmckl_dist = QMCKL_FAILURE
|
|
|
|
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)
|
|
|
|
if (test_qmckl_dist /= 0) return
|
|
|
|
test_qmckl_dist = QMCKL_FAILURE
|
|
|
|
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 = QMCKL_SUCCESS
|
|
|
|
deallocate(A,B,C)
|
|
end function test_qmckl_dist
|
|
#+end_src
|
|
|
|
#+begin_src c :comments link :tangle (eval c_test)
|
|
qmckl_exit_code test_qmckl_dist(qmckl_context context);
|
|
assert(test_qmckl_dist(context) == QMCKL_SUCCESS);
|
|
#+end_src
|
|
|
|
* Rescaled Distance
|
|
|
|
** ~qmckl_distance_rescaled~
|
|
:PROPERTIES:
|
|
:Name: qmckl_distance_rescaled
|
|
:CRetType: qmckl_exit_code
|
|
:FRetType: qmckl_exit_code
|
|
:END: ~qmckl_distance_rescaled~ computes the matrix of the rescaled distances between all
|
|
pairs of points in two sets, one point within each set:
|
|
|
|
\[
|
|
R_{ij} = \left( 1 - \exp{-\kappa C_{ij}}\right)/\kappa
|
|
\]
|
|
|
|
If the input array is normal (~'N'~), the xyz coordinates are in
|
|
the leading dimension: ~[n][3]~ in C and ~(3,n)~ in Fortran.
|
|
|
|
#+NAME: qmckl_distance_rescaled_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'~
|
|
- ~ldc >= m~
|
|
- ~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
|
|
|
|
*** C header
|
|
|
|
#+CALL: generate_c_header(table=qmckl_distance_rescaled_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
|
|
|
#+RESULTS:
|
|
#+begin_src c :tangle (eval h_func) :comments org
|
|
qmckl_exit_code qmckl_distance_rescaled (
|
|
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,
|
|
const int64_t ldc );
|
|
#+end_src
|
|
|
|
*** Source
|
|
#+begin_src f90 :tangle (eval f)
|
|
integer function qmckl_distance_rescaled_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
|
|
return
|
|
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)
|
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C(i,j) = x*x + y*y + z*z
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end do
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C(:,j) = dsqrt(C(:,j))
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end do
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end select
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end function qmckl_distance_rescaled_f
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#+end_src
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*** Performance
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This function is more efficient when ~A~ and ~B~ are transposed.
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|
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** C interface :noexport:
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#+CALL: generate_c_interface(table=qmckl_distance_rescaled_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
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#+RESULTS:
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#+begin_src f90 :tangle (eval f) :comments org :exports none
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integer(c_int32_t) function qmckl_distance_rescaled &
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(context, transa, transb, m, n, A, lda, B, ldb, C, ldc) &
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bind(C) result(info)
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|
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|
use, intrinsic :: iso_c_binding
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|
implicit none
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|
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integer (c_int64_t) , intent(in) , value :: context
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|
character , intent(in) , value :: transa
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|
character , intent(in) , value :: transb
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|
integer (c_int64_t) , intent(in) , value :: m
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|
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_rescaled_f
|
|
info = qmckl_distance_rescaled_f &
|
|
(context, transa, transb, m, n, A, lda, B, ldb, C, ldc)
|
|
|
|
end function qmckl_distance_rescaled
|
|
#+end_src
|
|
|
|
#+CALL: generate_f_interface(table=qmckl_distance_rescaled_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_rescaled &
|
|
(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_rescaled
|
|
end interface
|
|
#+end_src
|
|
|
|
*** Test :noexport:
|
|
* End of files :noexport:
|
|
|
|
#+begin_src c :comments link :tangle (eval c_test)
|
|
assert (qmckl_context_destroy(context) == QMCKL_SUCCESS);
|
|
return 0;
|
|
}
|
|
|
|
#+end_src
|
|
|
|
|
|
# -*- mode: org -*-
|
|
# vim: syntax=c
|