diff --git a/org/qmckl_ao.org b/org/qmckl_ao.org index 160abd2..3c76163 100644 --- a/org/qmckl_ao.org +++ b/org/qmckl_ao.org @@ -65,10 +65,6 @@ gradients and Laplacian of the atomic basis functions. int main() { qmckl_context context; context = qmckl_context_create(); - - #ifdef VFC_CI - vfc_probes probes = vfc_init_probes(); - #endif #+end_src #+begin_src c :tangle (eval c) @@ -1742,11 +1738,8 @@ end function qmckl_ao_gaussian_vgl # Test #+begin_src f90 :tangle (eval f_test) -#ifdef VFC_CI -integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context, probes) bind(C) -#else integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context) bind(C) -#endif + use qmckl use qmckl_probes_f @@ -1755,11 +1748,6 @@ integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context) bind(C) integer(c_int64_t), intent(in), value :: context logical(C_BOOL) :: vfc_err -#ifdef VFC_CI - type(vfc_probes) :: probes - integer(C_INT) :: vfc_err -#endif - integer*8 :: n, ldv, j, i double precision :: X(3), R(3), Y(3), r2 double precision, allocatable :: VGL(:,:), A(:) @@ -1788,7 +1776,6 @@ integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context) bind(C) DBLE(test_qmckl_ao_gaussian_vgl)) if (test_qmckl_ao_gaussian_vgl /= 0) return -#endif test_qmckl_ao_gaussian_vgl = -1 @@ -1828,13 +1815,8 @@ end function test_qmckl_ao_gaussian_vgl #+end_src #+begin_src c :tangle (eval c_test) :exports none -#ifdef VFC_CI - int test_qmckl_ao_gaussian_vgl(qmckl_context context, vfc_probes * probes); - assert(0 == test_qmckl_ao_gaussian_vgl(context, &probes)); -#else int test_qmckl_ao_gaussian_vgl(qmckl_context context); assert(0 == test_qmckl_ao_gaussian_vgl(context)); -#endif #+end_src ** TODO General functions for Slater basis functions @@ -2821,9 +2803,6 @@ end function qmckl_ao_power_f *** Test #+begin_src f90 :tangle (eval f_test) -#ifdef VFC_CI -integer(c_int32_t) function test_qmckl_ao_power(context, probes) bind(C) -#else integer(c_int32_t) function test_qmckl_ao_power(context) bind(C) use qmckl @@ -2833,7 +2812,6 @@ integer(c_int32_t) function test_qmckl_ao_power(context) bind(C) logical(C_BOOL) :: vfc_err - integer(qmckl_context), intent(in), value :: context integer*8 :: n, LDP @@ -2860,7 +2838,6 @@ integer(c_int32_t) function test_qmckl_ao_power(context) bind(C) DBLE(test_qmckl_ao_power)) if (test_qmckl_ao_power /= QMCKL_SUCCESS) return -#endif test_qmckl_ao_power = QMCKL_FAILURE @@ -2880,13 +2857,8 @@ end function test_qmckl_ao_power #+end_src #+begin_src c :tangle (eval c_test) :exports none -#ifdef VFC_CI - int test_qmckl_ao_power(qmckl_context context, vfc_probes * probes); - assert(0 == test_qmckl_ao_power(context, &probes)); -#else int test_qmckl_ao_power(qmckl_context context); assert(0 == test_qmckl_ao_power(context)); -#endif #+end_src ** General functions for Value, Gradient and Laplacian of a polynomial @@ -3168,11 +3140,7 @@ end function qmckl_ao_polynomial_vgl_f *** Test #+begin_src f90 :tangle (eval f_test) -#ifdef VFC_CI -integer(c_int32_t) function test_qmckl_ao_polynomial_vgl(context, probes) bind(C) -#else integer(c_int32_t) function test_qmckl_ao_polynomial_vgl(context) bind(C) -#endif use qmckl use qmckl_probes_f @@ -3181,11 +3149,6 @@ integer(c_int32_t) function test_qmckl_ao_polynomial_vgl(context) bind(C) integer(c_int64_t), intent(in), value :: context logical(C_BOOL) :: vfc_err -#ifdef VFC_CI - type(vfc_probes) :: probes - integer(C_INT) :: vfc_err -#endif - integer :: lmax, d, i integer, allocatable :: L(:,:) integer*8 :: n, ldl, ldv, j @@ -3216,7 +3179,6 @@ integer(c_int32_t) function test_qmckl_ao_polynomial_vgl(context) bind(C) if (test_qmckl_ao_polynomial_vgl /= QMCKL_SUCCESS) return if (n /= d) return -#endif #ifdef VFC_CI do j=1,n @@ -3278,13 +3240,8 @@ end function test_qmckl_ao_polynomial_vgl #+end_src #+begin_src c :tangle (eval c_test) -#ifdef VFC_CI - int test_qmckl_ao_polynomial_vgl(qmckl_context context, vfc_probes * probes); - assert(0 == test_qmckl_ao_polynomial_vgl(context, &probes)); -#else int test_qmckl_ao_polynomial_vgl(qmckl_context context); assert(0 == test_qmckl_ao_polynomial_vgl(context)); -#endif #+end_src * Combining radial and polynomial parts @@ -3801,10 +3758,6 @@ assert( fabs(ao_vgl[1][0][26][224] - ( -3.843864637762753e-09)) < 1.e-14 ); rc = qmckl_context_destroy(context); assert (rc == QMCKL_SUCCESS); -#ifdef VFC_CI - vfc_dump_probes(&probes); -#endif - return 0; } #+end_src diff --git a/org/qmckl_distance.org b/org/qmckl_distance.org index 1af78f6..816364d 100644 --- a/org/qmckl_distance.org +++ b/org/qmckl_distance.org @@ -16,16 +16,10 @@ Functions for the computation of distances between particles. #ifdef HAVE_CONFIG_H #include "config.h" #endif -#ifdef VFC_CI -#include -#endif int main() { qmckl_context context; context = qmckl_context_create(); -#ifdef VFC_CI - vfc_probes probes = vfc_init_probes(); -#endif #+end_src @@ -302,12 +296,6 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C) integer(qmckl_context), intent(in), value :: context logical(C_BOOL) :: vfc_err - -#ifdef VFC_CI - type(vfc_probes) :: probes - integer(C_INT) :: vfc_err -#endif - double precision, allocatable :: A(:,:), B(:,:), C(:,:) integer*8 :: m, n, LDA, LDB, LDC double precision :: x @@ -319,8 +307,6 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C) LDB = n LDC = 5 - print *, "Entering test 1" - allocate( A(LDA,m), B(LDB,n), C(LDC,n) ) do j=1,m @@ -337,25 +323,22 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C) test_qmckl_distance_sq = & qmckl_distance_sq(context, 'X', 't', m, n, A, LDA, B, LDB, C, LDC) - vfc_err = qmckl_probe("distance", "distance_sq_Xt", DBLE(test_qmckl_distance_sq)) + vfc_err = qmckl_probe("distance", "distance_sq_Xt", DBLE(C(2,2))) if (test_qmckl_distance_sq == 0) return -#endif test_qmckl_distance_sq = & qmckl_distance_sq(context, 't', 'X', m, n, A, LDA, B, LDB, C, LDC) - vfc_err = qmckl_probe("distance", "distance_sq_tX", DBLE(test_qmckl_distance_sq)) - - if (test_qmckl_distance_sq == 0) return -#endif + vfc_err = qmckl_probe("distance", "distance_sq_tX", DBLE(C(2,2))) + if (test_qmckl_distance_sq == 0) return test_qmckl_distance_sq = & qmckl_distance_sq(context, 'T', 't', m, n, A, LDA, B, LDB, C, LDC) - vfc_err = qmckl_probe("distance", "distance_sq_Tt", DBLE(test_qmckl_distance_sq)) + vfc_err = qmckl_probe("distance", "distance_sq_Tt", DBLE(C(2,2))) if (test_qmckl_distance_sq == 0) return @@ -376,7 +359,7 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C) test_qmckl_distance_sq = & qmckl_distance_sq(context, 'n', 'T', m, n, A, LDA, B, LDB, C, LDC) - vfc_err = qmckl_probe("distance", "distance_sq_nT", DBLE(test_qmckl_distance_sq)) + vfc_err = qmckl_probe("distance", "distance_sq_nT", DBLE(C(2,2))) if (test_qmckl_distance_sq == 0) return @@ -397,7 +380,7 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C) test_qmckl_distance_sq = & qmckl_distance_sq(context, 'T', 'n', m, n, A, LDA, B, LDB, C, LDC) - vfc_err = qmckl_probe("distance", "distance_sq_Tn", DBLE(test_qmckl_distance_sq)) + vfc_err = qmckl_probe("distance", "distance_sq_Tn", DBLE(C(2,2))) if (test_qmckl_distance_sq == 0) return @@ -418,7 +401,7 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C) test_qmckl_distance_sq = & qmckl_distance_sq(context, 'n', 'N', m, n, A, LDA, B, LDB, C, LDC) - vfc_err = qmckl_probe("distance", "distance_sq_nN", DBLE(test_qmckl_distance_sq)) + vfc_err = qmckl_probe("distance", "distance_sq_nN", DBLE(C(2,2))) if (test_qmckl_distance_sq == 0) return @@ -777,23 +760,21 @@ integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C) test_qmckl_dist = & qmckl_distance(context, 'X', 't', m, n, A, LDA, B, LDB, C, LDC) - vfc_err = qmckl_probe("distance", "distance_Xt", DBLE(test_qmckl_dist)) + vfc_err = qmckl_probe("distance", "distance_Xt", DBLE(C(2,2))) if (test_qmckl_dist == 0) return -#endif test_qmckl_dist = & qmckl_distance(context, 't', 'X', m, n, A, LDA, B, LDB, C, LDC) - vfc_err = qmckl_probe("distance", "distance_tX", DBLE(test_qmckl_dist)) + vfc_err = qmckl_probe("distance", "distance_tX", DBLE(C(2,2))) if (test_qmckl_dist == 0) return -#endif test_qmckl_dist = & qmckl_distance(context, 'T', 't', m, n, A, LDA, B, LDB, C, LDC) - vfc_err = qmckl_probe("distance", "distance_Tt", DBLE(test_qmckl_dist)) + vfc_err = qmckl_probe("distance", "distance_Tt", DBLE(C(2,2))) if (test_qmckl_dist == 0) return @@ -814,7 +795,7 @@ integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C) test_qmckl_dist = & qmckl_distance(context, 'n', 'T', m, n, A, LDA, B, LDB, C, LDC) - vfc_err = qmckl_probe("distance", "distance_nT", DBLE(test_qmckl_dist)) + vfc_err = qmckl_probe("distance", "distance_nT", DBLE(C(2,2))) if (test_qmckl_dist == 0) return @@ -835,7 +816,7 @@ integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C) test_qmckl_dist = & qmckl_distance(context, 'T', 'n', m, n, A, LDA, B, LDB, C, LDC) - vfc_err = qmckl_probe("distance", "distance_Tn", DBLE(test_qmckl_dist)) + vfc_err = qmckl_probe("distance", "distance_Tn", DBLE(C(2,2))) if (test_qmckl_dist == 0) return @@ -856,7 +837,7 @@ integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C) test_qmckl_dist = & qmckl_distance(context, 'n', 'N', m, n, A, LDA, B, LDB, C, LDC) - vfc_err = qmckl_probe("distance", "distance_nN", DBLE(test_qmckl_dist)) + vfc_err = qmckl_probe("distance", "distance_nN", DBLE(C(2,2))) if (test_qmckl_dist == 0) return