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https://github.com/TREX-CoE/qmckl.git
synced 2024-08-17 02:41:43 +02:00
Add accuracy target in distance and AO probes
The target has been set to 1d.-14 (or epsilon), because this was the value already used in the tests. However this might not be the best choice with the non-deterministic backend, so it might be necessary to adjust it in the future. Also, the expectedValue argument has been set to 0 since it is not used. (the tests checks have already been written anyway)
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@ -1772,20 +1772,20 @@ integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context) bind(C)
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test_qmckl_ao_gaussian_vgl = &
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qmckl_ao_gaussian_vgl(context, X, R, n, A, VGL, ldv)
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vfc_err = qmckl_probe("ao"//C_NULL_CHAR, "gaussian_vgl_2_1"//C_NULL_CHAR, &
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DBLE(VGL(2,1)))
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vfc_err = qmckl_probe_check("ao"//C_NULL_CHAR, "gaussian_vgl_2_1"//C_NULL_CHAR, &
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DBLE(VGL(2,1)), DBLE(0), DBLE(epsilon))
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vfc_err = qmckl_probe("ao"//C_NULL_CHAR, "gaussian_vgl_2_2"//C_NULL_CHAR, &
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DBLE(VGL(2,2)))
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vfc_err = qmckl_probe_check("ao"//C_NULL_CHAR, "gaussian_vgl_2_2"//C_NULL_CHAR, &
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DBLE(VGL(2,2)), DBLE(0), DBLE(epsilon))
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vfc_err = qmckl_probe("ao"//C_NULL_CHAR, "gaussian_vgl_2_3"//C_NULL_CHAR, &
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DBLE(VGL(2,3)))
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vfc_err = qmckl_probe_check("ao"//C_NULL_CHAR, "gaussian_vgl_2_3"//C_NULL_CHAR, &
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DBLE(VGL(2,3)), DBLE(0), DBLE(epsilon))
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vfc_err = qmckl_probe("ao"//C_NULL_CHAR, "gaussian_vgl_2_4"//C_NULL_CHAR, &
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DBLE(VGL(2,4)))
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vfc_err = qmckl_probe_check("ao"//C_NULL_CHAR, "gaussian_vgl_2_4"//C_NULL_CHAR, &
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DBLE(VGL(2,4)), DBLE(0), DBLE(epsilon))
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vfc_err = qmckl_probe("ao"//C_NULL_CHAR, "gaussian_vgl_2_5"//C_NULL_CHAR, &
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DBLE(VGL(2,5)))
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vfc_err = qmckl_probe_check("ao"//C_NULL_CHAR, "gaussian_vgl_2_5"//C_NULL_CHAR, &
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DBLE(VGL(2,5)), DBLE(0), DBLE(epsilon))
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if (test_qmckl_ao_gaussian_vgl /= 0) return
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@ -2847,8 +2847,8 @@ integer(c_int32_t) function test_qmckl_ao_power(context) bind(C)
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test_qmckl_ao_power = qmckl_ao_power(context, n, X, LMAX, P, LDP)
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vfc_err = qmckl_probe("ao"//C_NULL_CHAR, "power_2_2"//C_NULL_CHAR, &
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DBLE(P(2,2)))
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vfc_err = qmckl_probe_check("ao"//C_NULL_CHAR, "power_2_2"//C_NULL_CHAR, &
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DBLE(P(2,2)), DBLE(0), DBLE(epsilon))
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if (test_qmckl_ao_power /= QMCKL_SUCCESS) return
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@ -3187,20 +3187,20 @@ 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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vfc_err = qmckl_probe("ao"//C_NULL_CHAR, "polynomial_vgl_1_2"//C_NULL_CHAR, &
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DBLE(VGL(1,2)))
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vfc_err = qmckl_probe_check("ao"//C_NULL_CHAR, "polynomial_vgl_1_2"//C_NULL_CHAR, &
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DBLE(VGL(1,2)), DBLE(0), DBLE(epsilon))
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vfc_err = qmckl_probe("ao"//C_NULL_CHAR, "polynomial_vgl_2_2"//C_NULL_CHAR, &
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DBLE(VGL(2,2)))
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vfc_err = qmckl_probe_check("ao"//C_NULL_CHAR, "polynomial_vgl_2_2"//C_NULL_CHAR, &
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DBLE(VGL(2,2)), DBLE(0), DBLE(epsilon))
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vfc_err = qmckl_probe("ao"//C_NULL_CHAR, "polynomial_vgl_3_2"//C_NULL_CHAR, &
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DBLE(VGL(3,2)))
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vfc_err = qmckl_probe_check("ao"//C_NULL_CHAR, "polynomial_vgl_3_2"//C_NULL_CHAR, &
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DBLE(VGL(3,2)), DBLE(0), DBLE(epsilon))
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vfc_err = qmckl_probe("ao"//C_NULL_CHAR, "polynomial_vgl_4_2"//C_NULL_CHAR, &
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DBLE(VGL(4,2)))
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vfc_err = qmckl_probe_check("ao"//C_NULL_CHAR, "polynomial_vgl_4_2"//C_NULL_CHAR, &
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DBLE(VGL(4,2)), DBLE(0), DBLE(epsilon))
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vfc_err = qmckl_probe("ao"//C_NULL_CHAR, "polynomial_vgl_5_2"//C_NULL_CHAR, &
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DBLE(VGL(5,2)))
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vfc_err = qmckl_probe_check("ao"//C_NULL_CHAR, "polynomial_vgl_5_2"//C_NULL_CHAR, &
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DBLE(VGL(5,2)), DBLE(0), DBLE(epsilon))
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if (test_qmckl_ao_polynomial_vgl /= QMCKL_SUCCESS) return
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if (n /= d) return
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@ -339,7 +339,7 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
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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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vfc_err = qmckl_probe("distance"//C_NULL_CHAR, "distance_sq_Tt_2_2"//C_NULL_CHAR, DBLE(C(2,2)))
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vfc_err = qmckl_probe_check("distance"//C_NULL_CHAR, "distance_sq_Tt_2_2"//C_NULL_CHAR, DBLE(C(2,2)), DBLE(0), DBLE(1.d-14))
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if (test_qmckl_distance_sq == 0) return
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@ -360,7 +360,7 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
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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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vfc_err = qmckl_probe("distance"//C_NULL_CHAR, "distance_sq_nT_2_2"//C_NULL_CHAR, DBLE(C(2,2)))
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vfc_err = qmckl_probe_check("distance"//C_NULL_CHAR, "distance_sq_nT_2_2"//C_NULL_CHAR, DBLE(C(2,2)), DBLE(0), DBLE(1.d-14))
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if (test_qmckl_distance_sq == 0) return
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@ -381,7 +381,7 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
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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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vfc_err = qmckl_probe("distance"//C_NULL_CHAR, "distance_sq_Tn_2_2"//C_NULL_CHAR, DBLE(C(2,2)))
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vfc_err = qmckl_probe_check("distance"//C_NULL_CHAR, "distance_sq_Tn_2_2"//C_NULL_CHAR, DBLE(C(2,2)), DBLE(0), DBLE(1.d-14))
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if (test_qmckl_distance_sq == 0) return
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@ -402,7 +402,7 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
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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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vfc_err = qmckl_probe("distance"//C_NULL_CHAR, "distance_sq_nN_2_2"//C_NULL_CHAR, DBLE(C(2,2)))
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vfc_err = qmckl_probe_check("distance"//C_NULL_CHAR, "distance_sq_nN_2_2"//C_NULL_CHAR, DBLE(C(2,2)), DBLE(0), DBLE(1.d-14))
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if (test_qmckl_distance_sq == 0) return
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@ -775,7 +775,7 @@ integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C)
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test_qmckl_dist = &
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qmckl_distance(context, 'T', 't', m, n, A, LDA, B, LDB, C, LDC)
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vfc_err = qmckl_probe("distance"//C_NULL_CHAR, "distance_Tt_2_2"//C_NULL_CHAR, DBLE(C(2,2)))
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vfc_err = qmckl_probe_check("distance"//C_NULL_CHAR, "distance_Tt_2_2"//C_NULL_CHAR, DBLE(C(2,2)), DBLE(0), DBLE(1.d-14))
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if (test_qmckl_dist == 0) return
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@ -796,7 +796,7 @@ integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C)
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test_qmckl_dist = &
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qmckl_distance(context, 'n', 'T', m, n, A, LDA, B, LDB, C, LDC)
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vfc_err = qmckl_probe("distance"//C_NULL_CHAR, "distance_nT_2_2"//C_NULL_CHAR, DBLE(C(2,2)))
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vfc_err = qmckl_probe_check("distance"//C_NULL_CHAR, "distance_nT_2_2"//C_NULL_CHAR, DBLE(C(2,2)), DBLE(0), DBLE(1.d-14))
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if (test_qmckl_dist == 0) return
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@ -817,7 +817,7 @@ integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C)
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test_qmckl_dist = &
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qmckl_distance(context, 'T', 'n', m, n, A, LDA, B, LDB, C, LDC)
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vfc_err = qmckl_probe("distance"//C_NULL_CHAR, "distance_Tn_2_2"//C_NULL_CHAR, DBLE(C(2,2)))
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vfc_err = qmckl_probe_check("distance"//C_NULL_CHAR, "distance_Tn_2_2"//C_NULL_CHAR, DBLE(C(2,2)), DBLE(0), DBLE(1.d-14))
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if (test_qmckl_dist == 0) return
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@ -838,7 +838,7 @@ integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C)
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test_qmckl_dist = &
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qmckl_distance(context, 'n', 'N', m, n, A, LDA, B, LDB, C, LDC)
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vfc_err = qmckl_probe("distance"//C_NULL_CHAR, "distance_nN_2_2"//C_NULL_CHAR, DBLE(C(2,2)))
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vfc_err = qmckl_probe_check("distance"//C_NULL_CHAR, "distance_nN_2_2"//C_NULL_CHAR, DBLE(C(2,2)), DBLE(0), DBLE(1.d-14))
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if (test_qmckl_dist == 0) return
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