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https://github.com/TREX-CoE/qmckl.git
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Working on rescaled distances. #15
This commit is contained in:
vijay gopal chilkuri
parent
8fc3aa9330
commit
e3a08947bd
@ -775,6 +775,273 @@ end function test_qmckl_dist
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qmckl_exit_code test_qmckl_dist(qmckl_context context);
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assert(test_qmckl_dist(context) == QMCKL_SUCCESS);
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#+end_src
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* Rescaled Distance
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** ~qmckl_distance_rescaled~
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:PROPERTIES:
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:Name: qmckl_distance_rescaled
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:CRetType: qmckl_exit_code
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:FRetType: qmckl_exit_code
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:END:
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~qmckl_distance_rescaled~ computes the matrix of the rescaled distances between all
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pairs of points in two sets, one point within each set:
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\[
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C_{ij} = TODO
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\]
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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_rescaled_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_rescaled_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_rescaled (
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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_rescaled_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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C(:,j) = dsqrt(C(:,j))
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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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C(:,j) = dsqrt(C(:,j))
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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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C(:,j) = dsqrt(C(:,j))
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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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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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** 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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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_rescaled_f
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info = qmckl_distance_rescaled_f &
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(context, transa, transb, m, n, A, lda, B, ldb, C, ldc)
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end function qmckl_distance_rescaled
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#+end_src
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#+CALL: generate_f_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 fh_func) :comments org :exports none
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interface
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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)
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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_rescaled
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end interface
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#+end_src
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*** Test :noexport:
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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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@ -79,9 +79,11 @@ typedef struct qmckl_nucleus_struct {
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int64_t num;
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int64_t repulsion_date;
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int64_t nn_distance_date;
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int64_t nn_distance_rescaled_date;
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double* coord;
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double* charge;
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double* nn_distance;
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double* nn_distance_rescaled;
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double repulsion;
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int32_t uninitialized;
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bool provided;
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@ -639,6 +641,174 @@ assert(fabs(distance[1]-2.070304721365169) < 1.e-12);
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#+end_src
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** Nucleus-nucleus rescaled distances
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*** Get
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#+begin_src c :comments org :tangle (eval h_func) :noweb yes
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qmckl_exit_code qmckl_get_nucleus_nn_distance_rescaled(qmckl_context context, double* distance_rescaled);
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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qmckl_exit_code qmckl_get_nucleus_nn_distance_rescaled(qmckl_context context, double* distance_rescaled)
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{
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/* Check input parameters */
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return (char) 0;
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}
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qmckl_exit_code rc = qmckl_provide_nn_distance_rescaled(context);
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if (rc != QMCKL_SUCCESS) return rc;
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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size_t sze = ctx->nucleus.num * ctx->nucleus.num;
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memcpy(distance_rescaled, ctx->nucleus.nn_distance_rescaled, sze * sizeof(double));
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return QMCKL_SUCCESS;
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}
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#+end_src
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*** Provide :noexport:
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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qmckl_exit_code qmckl_provide_nn_distance_rescaled(qmckl_context context);
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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qmckl_exit_code qmckl_provide_nn_distance_rescaled(qmckl_context context)
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{
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/* Check input parameters */
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return (char) 0;
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}
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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if (!ctx->nucleus.provided) return QMCKL_NOT_PROVIDED;
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/* Allocate array */
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if (ctx->nucleus.nn_distance_rescaled == NULL) {
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = ctx->nucleus.num * ctx->nucleus.num * sizeof(double);
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double* nn_distance_rescaled = (double*) qmckl_malloc(context, mem_info);
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if (nn_distance_rescaled == NULL) {
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return qmckl_failwith( context,
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QMCKL_ALLOCATION_FAILED,
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"qmckl_nn_distance_rescaled",
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NULL);
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}
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ctx->nucleus.nn_distance_rescaled = nn_distance_rescaled;
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}
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qmckl_exit_code rc =
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qmckl_compute_nn_distance_rescaled(context,
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ctx->nucleus.num,
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ctx->nucleus.coord,
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ctx->nucleus.nn_distance_rescaled);
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if (rc != QMCKL_SUCCESS) {
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return rc;
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}
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ctx->nucleus.nn_distance_rescaled_date = ctx->date;
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return QMCKL_SUCCESS;
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}
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#+end_src
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*** Compute
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#+NAME: qmckl_nn_distance_rescaled_args
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| qmckl_context | context | in | Global state |
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| int64_t | nucl_num | in | Number of nuclei |
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| double | coord[3][nucl_num] | in | Nuclear coordinates (au) |
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| double | nn_distance_rescaled[nucl_num][nucl_num] | out | Nucleus-nucleus rescaled distances (au) |
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_nn_distance_rescaled_f(context, nucl_num, coord, nn_distance_rescaled) &
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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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integer*8 , intent(in) :: nucl_num
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double precision , intent(in) :: coord(nucl_num,3)
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double precision , intent(out) :: nn_distance_rescaled(nucl_num,nucl_num)
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integer*8 :: k
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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 (nucl_num <= 0) then
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info = QMCKL_INVALID_ARG_2
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return
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endif
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info = qmckl_distance_rescaled(context, 'T', 'T', nucl_num, nucl_num, &
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coord, nucl_num, &
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coord, nucl_num, &
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nn_distance_rescaled, nucl_num)
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end function qmckl_compute_nn_distance_rescaled_f
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#+end_src
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#+begin_src c :tangle (eval h_private_func) :comments org :exports none
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qmckl_exit_code qmckl_compute_nn_distance_rescaled (
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const qmckl_context context,
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const int64_t nucl_num,
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const double* coord,
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double* const nn_distance_rescaled );
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#+end_src
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#+CALL: generate_c_interface(table=qmckl_nn_distance_rescaled_args,rettyp="qmckl_exit_code",fname="qmckl_compute_nn_distance")
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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_compute_nn_distance_rescaled &
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(context, nucl_num, coord, nn_distance_rescaled) &
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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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integer (c_int64_t) , intent(in) , value :: nucl_num
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real (c_double ) , intent(in) :: coord(nucl_num,3)
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real (c_double ) , intent(out) :: nn_distance_rescaled(nucl_num,nucl_num)
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integer(c_int32_t), external :: qmckl_compute_nn_distance_rescaled_f
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info = qmckl_compute_nn_distance_rescaled_f &
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(context, nucl_num, coord, nn_distance_rescaled)
|
||||
|
||||
end function qmckl_compute_nn_distance_rescaled
|
||||
#+end_src
|
||||
|
||||
*** Test
|
||||
|
||||
#+begin_src c :tangle (eval c_test)
|
||||
/* Reference input data */
|
||||
/* TODO */
|
||||
|
||||
//assert(qmckl_nucleus_provided(context));
|
||||
//
|
||||
//double distance[nucl_num*nucl_num];
|
||||
//rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
//assert(distance[0] == 0.);
|
||||
//assert(distance[1] == distance[nucl_num]);
|
||||
//assert(fabs(distance[1]-2.070304721365169) < 1.e-12);
|
||||
|
||||
#+end_src
|
||||
|
||||
** Nuclear repulsion energy
|
||||
|
||||
\[
|
||||
|
||||
Loading…
Reference in New Issue
Block a user