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https://github.com/TREX-CoE/qmckl.git
synced 2025-01-03 10:06:09 +01:00
All tests fixed
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@ -485,7 +485,6 @@ integer(c_int32_t) function test_qmckl_ao_polynomial_vgl(context) bind(C)
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Y(:) = X(:) - R(:)
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lmax = 4;
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n = 0;
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ldl = 3;
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ldv = 100;
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@ -495,23 +494,26 @@ integer(c_int32_t) function test_qmckl_ao_polynomial_vgl(context) bind(C)
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test_qmckl_ao_polynomial_vgl = &
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qmckl_ao_polynomial_vgl(context, X, R, lmax, n, L, ldl, VGL, ldv)
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if (test_qmckl_ao_polynomial_vgl /= 0) return
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test_qmckl_ao_polynomial_vgl = -1
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if (test_qmckl_ao_polynomial_vgl /= QMCKL_INVALID_ARG_5) return
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if (n /= d) return
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n=d
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test_qmckl_ao_polynomial_vgl = &
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qmckl_ao_polynomial_vgl(context, X, R, lmax, n, L, ldl, VGL, ldv)
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if (test_qmckl_ao_polynomial_vgl /= QMCKL_SUCCESS) return
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do j=1,n
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test_qmckl_ao_polynomial_vgl = -11
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test_qmckl_ao_polynomial_vgl = QMCKL_FAILURE
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do i=1,3
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if (L(i,j) < 0) return
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end do
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test_qmckl_ao_polynomial_vgl = -12
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test_qmckl_ao_polynomial_vgl = QMCKL_FAILURE
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if (dabs(1.d0 - VGL(1,j) / (&
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Y(1)**L(1,j) * Y(2)**L(2,j) * Y(3)**L(3,j) &
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)) > epsilon ) return
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test_qmckl_ao_polynomial_vgl = -13
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test_qmckl_ao_polynomial_vgl = QMCKL_FAILURE
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if (L(1,j) < 1) then
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if (VGL(2,j) /= 0.d0) return
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else
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@ -520,7 +522,7 @@ integer(c_int32_t) function test_qmckl_ao_polynomial_vgl(context) bind(C)
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)) > epsilon ) return
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end if
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test_qmckl_ao_polynomial_vgl = -14
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test_qmckl_ao_polynomial_vgl = QMCKL_FAILURE
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if (L(2,j) < 1) then
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if (VGL(3,j) /= 0.d0) return
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else
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@ -529,7 +531,7 @@ integer(c_int32_t) function test_qmckl_ao_polynomial_vgl(context) bind(C)
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)) > epsilon ) return
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end if
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test_qmckl_ao_polynomial_vgl = -15
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test_qmckl_ao_polynomial_vgl = QMCKL_FAILURE
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if (L(3,j) < 1) then
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if (VGL(4,j) /= 0.d0) return
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else
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@ -538,7 +540,7 @@ integer(c_int32_t) function test_qmckl_ao_polynomial_vgl(context) bind(C)
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)) > epsilon ) return
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end if
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test_qmckl_ao_polynomial_vgl = -16
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test_qmckl_ao_polynomial_vgl = QMCKL_FAILURE
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w = 0.d0
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if (L(1,j) > 1) then
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w = w + L(1,j) * (L(1,j)-1) * Y(1)**(L(1,j)-2) * Y(2)**L(2,j) * Y(3)**L(3,j)
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@ -552,7 +554,7 @@ integer(c_int32_t) function test_qmckl_ao_polynomial_vgl(context) bind(C)
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if (dabs(1.d0 - VGL(5,j) / w) > epsilon ) return
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end do
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test_qmckl_ao_polynomial_vgl = 0
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test_qmckl_ao_polynomial_vgl = QMCKL_SUCCESS
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deallocate(L,VGL)
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end function test_qmckl_ao_polynomial_vgl
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@ -21,16 +21,13 @@ MunitResult test_<<filename()>>() {
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* Squared distance
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** ~qmckl_distance_sq~
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~qmckl_distance_sq~ computes the matrix of the squared distances
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between all pairs of points in two sets, one point within each set:
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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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\[
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C_{ij} = \sum_{k=1}^3 (A_{k,i}-B_{k,j})^2
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\]
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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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@ -74,6 +71,7 @@ qmckl_exit_code qmckl_distance_sq(const qmckl_context context,
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*** Source
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#+begin_src f90 :tangle (eval f)
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integer function qmckl_distance_sq_f(context, transa, transb, m, n, A, LDA, B, LDB, C, LDC) result(info)
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use qmckl
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implicit none
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integer*8 , intent(in) :: context
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character , intent(in) :: transa, transb
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@ -91,18 +89,18 @@ integer function qmckl_distance_sq_f(context, transa, transb, m, n, A, LDA, B, L
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info = 0
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if (context == 0_8) then
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info = -1
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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 = -2
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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 = -3
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info = QMCKL_INVALID_ARG_5
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return
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endif
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@ -123,27 +121,27 @@ integer function qmckl_distance_sq_f(context, transa, transb, m, n, A, LDA, B, L
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endif
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if (transab < 0) then
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info = -4
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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 = -5
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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 = -6
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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 = -6
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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 = -7
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info = QMCKL_INVALID_ARG_7
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return
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endif
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@ -270,13 +268,19 @@ integer(c_int32_t) function test_qmckl_distance_sq(context) bind(C)
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end do
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end do
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test_qmckl_distance_sq = qmckl_distance_sq(context, 'X', 't', m, n, A, LDA, B, LDB, C, LDC)
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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 = qmckl_distance_sq(context, 't', 'X', m, n, A, LDA, B, LDB, C, LDC)
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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 = qmckl_distance_sq(context, 'T', 't', m, n, A, LDA, B, LDB, C, LDC)
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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 = -1
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@ -290,7 +294,9 @@ integer(c_int32_t) function test_qmckl_distance_sq(context) bind(C)
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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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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 = -1
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@ -304,7 +310,9 @@ integer(c_int32_t) function test_qmckl_distance_sq(context) bind(C)
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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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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 = -1
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@ -318,7 +326,9 @@ integer(c_int32_t) function test_qmckl_distance_sq(context) bind(C)
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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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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 = -1
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