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https://github.com/TREX-CoE/qmckl.git
synced 2024-06-30 00:44:52 +02:00
Correct tests and put C(2,2) in distance probes
Since we don't need to place probs on all matrices, a simple solution seems to monitor one element of the matrix. A solution could be to compute a matrix norm / residual but this would make the tests more complex.
This commit is contained in:
Aurélien Delval
parent
cbf1bd8de8
commit
ce24885979
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@ -65,10 +65,6 @@ gradients and Laplacian of the atomic basis functions.
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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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#ifdef VFC_CI
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vfc_probes probes = vfc_init_probes();
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#endif
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#+end_src
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#+begin_src c :tangle (eval c)
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@ -1742,11 +1738,8 @@ end function qmckl_ao_gaussian_vgl
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# Test
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#+begin_src f90 :tangle (eval f_test)
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#ifdef VFC_CI
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integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context, probes) bind(C)
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#else
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integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context) bind(C)
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#endif
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use qmckl
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use qmckl_probes_f
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@ -1755,11 +1748,6 @@ integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context) bind(C)
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integer(c_int64_t), intent(in), value :: context
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logical(C_BOOL) :: vfc_err
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#ifdef VFC_CI
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type(vfc_probes) :: probes
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integer(C_INT) :: vfc_err
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#endif
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integer*8 :: n, ldv, j, i
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double precision :: X(3), R(3), Y(3), r2
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double precision, allocatable :: VGL(:,:), A(:)
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@ -1788,7 +1776,6 @@ integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context) bind(C)
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DBLE(test_qmckl_ao_gaussian_vgl))
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if (test_qmckl_ao_gaussian_vgl /= 0) return
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#endif
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test_qmckl_ao_gaussian_vgl = -1
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@ -1828,13 +1815,8 @@ end function test_qmckl_ao_gaussian_vgl
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#+end_src
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#+begin_src c :tangle (eval c_test) :exports none
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#ifdef VFC_CI
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int test_qmckl_ao_gaussian_vgl(qmckl_context context, vfc_probes * probes);
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assert(0 == test_qmckl_ao_gaussian_vgl(context, &probes));
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#else
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int test_qmckl_ao_gaussian_vgl(qmckl_context context);
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assert(0 == test_qmckl_ao_gaussian_vgl(context));
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#endif
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#+end_src
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** TODO General functions for Slater basis functions
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@ -2821,9 +2803,6 @@ end function qmckl_ao_power_f
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*** Test
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#+begin_src f90 :tangle (eval f_test)
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#ifdef VFC_CI
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integer(c_int32_t) function test_qmckl_ao_power(context, probes) bind(C)
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#else
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integer(c_int32_t) function test_qmckl_ao_power(context) bind(C)
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use qmckl
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@ -2833,7 +2812,6 @@ integer(c_int32_t) function test_qmckl_ao_power(context) bind(C)
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logical(C_BOOL) :: vfc_err
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integer(qmckl_context), intent(in), value :: context
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integer*8 :: n, LDP
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@ -2860,7 +2838,6 @@ integer(c_int32_t) function test_qmckl_ao_power(context) bind(C)
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DBLE(test_qmckl_ao_power))
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if (test_qmckl_ao_power /= QMCKL_SUCCESS) return
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#endif
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test_qmckl_ao_power = QMCKL_FAILURE
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@ -2880,13 +2857,8 @@ end function test_qmckl_ao_power
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#+end_src
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#+begin_src c :tangle (eval c_test) :exports none
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#ifdef VFC_CI
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int test_qmckl_ao_power(qmckl_context context, vfc_probes * probes);
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assert(0 == test_qmckl_ao_power(context, &probes));
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#else
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int test_qmckl_ao_power(qmckl_context context);
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assert(0 == test_qmckl_ao_power(context));
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#endif
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#+end_src
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** General functions for Value, Gradient and Laplacian of a polynomial
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@ -3168,11 +3140,7 @@ end function qmckl_ao_polynomial_vgl_f
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*** Test
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#+begin_src f90 :tangle (eval f_test)
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#ifdef VFC_CI
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integer(c_int32_t) function test_qmckl_ao_polynomial_vgl(context, probes) bind(C)
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#else
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integer(c_int32_t) function test_qmckl_ao_polynomial_vgl(context) bind(C)
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#endif
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use qmckl
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use qmckl_probes_f
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@ -3181,11 +3149,6 @@ integer(c_int32_t) function test_qmckl_ao_polynomial_vgl(context) bind(C)
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integer(c_int64_t), intent(in), value :: context
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logical(C_BOOL) :: vfc_err
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#ifdef VFC_CI
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type(vfc_probes) :: probes
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integer(C_INT) :: vfc_err
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#endif
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integer :: lmax, d, i
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integer, allocatable :: L(:,:)
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integer*8 :: n, ldl, ldv, j
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@ -3216,7 +3179,6 @@ integer(c_int32_t) function test_qmckl_ao_polynomial_vgl(context) bind(C)
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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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#endif
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#ifdef VFC_CI
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do j=1,n
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@ -3278,13 +3240,8 @@ end function test_qmckl_ao_polynomial_vgl
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#+end_src
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#+begin_src c :tangle (eval c_test)
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#ifdef VFC_CI
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int test_qmckl_ao_polynomial_vgl(qmckl_context context, vfc_probes * probes);
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assert(0 == test_qmckl_ao_polynomial_vgl(context, &probes));
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#else
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int test_qmckl_ao_polynomial_vgl(qmckl_context context);
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assert(0 == test_qmckl_ao_polynomial_vgl(context));
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#endif
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#+end_src
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* Combining radial and polynomial parts
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@ -3801,10 +3758,6 @@ assert( fabs(ao_vgl[1][0][26][224] - ( -3.843864637762753e-09)) < 1.e-14 );
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rc = qmckl_context_destroy(context);
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assert (rc == QMCKL_SUCCESS);
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#ifdef VFC_CI
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vfc_dump_probes(&probes);
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#endif
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return 0;
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}
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#+end_src
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@ -16,16 +16,10 @@ Functions for the computation of distances between particles.
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#ifdef HAVE_CONFIG_H
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#include "config.h"
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#endif
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#ifdef VFC_CI
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#include <vfc_probes.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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#ifdef VFC_CI
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vfc_probes probes = vfc_init_probes();
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#endif
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#+end_src
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@ -302,12 +296,6 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
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integer(qmckl_context), intent(in), value :: context
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logical(C_BOOL) :: vfc_err
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#ifdef VFC_CI
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type(vfc_probes) :: probes
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integer(C_INT) :: vfc_err
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#endif
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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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@ -319,8 +307,6 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
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LDB = n
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LDC = 5
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print *, "Entering test 1"
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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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@ -337,25 +323,22 @@ 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, 'X', 't', m, n, A, LDA, B, LDB, C, LDC)
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vfc_err = qmckl_probe("distance", "distance_sq_Xt", DBLE(test_qmckl_distance_sq))
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vfc_err = qmckl_probe("distance", "distance_sq_Xt", DBLE(C(2,2)))
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if (test_qmckl_distance_sq == 0) return
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#endif
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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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vfc_err = qmckl_probe("distance", "distance_sq_tX", DBLE(test_qmckl_distance_sq))
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if (test_qmckl_distance_sq == 0) return
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#endif
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vfc_err = qmckl_probe("distance", "distance_sq_tX", DBLE(C(2,2)))
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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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vfc_err = qmckl_probe("distance", "distance_sq_Tt", DBLE(test_qmckl_distance_sq))
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vfc_err = qmckl_probe("distance", "distance_sq_Tt", DBLE(C(2,2)))
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if (test_qmckl_distance_sq == 0) return
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@ -376,7 +359,7 @@ 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", "distance_sq_nT", DBLE(test_qmckl_distance_sq))
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vfc_err = qmckl_probe("distance", "distance_sq_nT", DBLE(C(2,2)))
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if (test_qmckl_distance_sq == 0) return
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@ -397,7 +380,7 @@ 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", "distance_sq_Tn", DBLE(test_qmckl_distance_sq))
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vfc_err = qmckl_probe("distance", "distance_sq_Tn", DBLE(C(2,2)))
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if (test_qmckl_distance_sq == 0) return
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@ -418,7 +401,7 @@ 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", "distance_sq_nN", DBLE(test_qmckl_distance_sq))
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vfc_err = qmckl_probe("distance", "distance_sq_nN", DBLE(C(2,2)))
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if (test_qmckl_distance_sq == 0) return
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@ -777,23 +760,21 @@ 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, 'X', 't', m, n, A, LDA, B, LDB, C, LDC)
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vfc_err = qmckl_probe("distance", "distance_Xt", DBLE(test_qmckl_dist))
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vfc_err = qmckl_probe("distance", "distance_Xt", DBLE(C(2,2)))
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if (test_qmckl_dist == 0) return
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#endif
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test_qmckl_dist = &
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qmckl_distance(context, 't', 'X', m, n, A, LDA, B, LDB, C, LDC)
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vfc_err = qmckl_probe("distance", "distance_tX", DBLE(test_qmckl_dist))
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vfc_err = qmckl_probe("distance", "distance_tX", DBLE(C(2,2)))
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if (test_qmckl_dist == 0) return
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#endif
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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", "distance_Tt", DBLE(test_qmckl_dist))
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vfc_err = qmckl_probe("distance", "distance_Tt", DBLE(C(2,2)))
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if (test_qmckl_dist == 0) return
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@ -814,7 +795,7 @@ 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", "distance_nT", DBLE(test_qmckl_dist))
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vfc_err = qmckl_probe("distance", "distance_nT", DBLE(C(2,2)))
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if (test_qmckl_dist == 0) return
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@ -835,7 +816,7 @@ 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", "distance_Tn", DBLE(test_qmckl_dist))
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vfc_err = qmckl_probe("distance", "distance_Tn", DBLE(C(2,2)))
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if (test_qmckl_dist == 0) return
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@ -856,7 +837,7 @@ 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", "distance_nN", DBLE(test_qmckl_dist))
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vfc_err = qmckl_probe("distance", "distance_nN", DBLE(C(2,2)))
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if (test_qmckl_dist == 0) return
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