mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-12-22 04:14:49 +01:00
Fixed een_gl
This commit is contained in:
parent
85e1261916
commit
53c7bc7e9a
@ -55,7 +55,7 @@ AC_ARG_WITH([ifort],
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AS_IF([test "x$with_ifort" = "xyes"], [
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FC=ifort
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FCFLAGS="-march=native -ip -Ofast -ftz -finline -g -mkl=sequential" ])
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FCFLAGS="-march=native -ip -O3 -ftz -finline -g -mkl=sequential" ])
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# Intel C compiler
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AC_ARG_WITH([icx],
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@ -66,7 +66,7 @@ AC_ARG_WITH([icx],
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AS_IF([test "x$with_icx" = "xyes"], [
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CC=icx
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CFLAGS="-march=native -Ofast -ftz -finline -g -qmkl=sequential" ])
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CFLAGS="-march=native -O3 -ftz -finline -g -qmkl=sequential" ])
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AS_IF([test "x$with_icx.$with_ifort" = "xyes.yes"], [
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ax_blas_ok="yes"
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@ -82,7 +82,7 @@ AC_ARG_WITH([icc],
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AS_IF([test "x$with_icc" = "xyes"], [
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CC=icc
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CFLAGS="-march=native -ip -Ofast -ftz -finline -g -mkl=sequential" ])
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CFLAGS="-march=native -ip -O3 -ftz -finline -g -mkl=sequential" ])
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AS_IF([test "x$with_icc.$with_ifort" = "xyes.yes"], [
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ax_blas_ok="yes"
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@ -1658,7 +1658,7 @@ qmckl_exit_code qmckl_get_jastrow_champ_spin_independent(const qmckl_context con
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end interface
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#+end_src
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** Test
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** Test :noexport:
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#+begin_src c :tangle (eval c_test)
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/* Reference input data */
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int64_t walk_num = n2_walk_num;
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@ -2044,7 +2044,7 @@ qmckl_exit_code qmckl_compute_jastrow_champ_asymp_jasb (const qmckl_context cont
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(context, bord_num, b_vector, rescale_factor_ee, spin_independent, asymp_jasb);
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}
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#+end_src
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**** Test
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**** Test :noexport:
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#+name: asymp_jasb
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#+begin_src python :results output :exports none :noweb yes
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import numpy as np
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@ -2483,7 +2483,7 @@ qmckl_exit_code qmckl_compute_ee_distance_rescaled (
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}
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#+end_src
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**** Test
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**** Test :noexport:
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#+begin_src python :results output :exports none
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import numpy as np
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@ -2850,7 +2850,7 @@ qmckl_exit_code qmckl_compute_ee_distance_rescaled_gl (
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}
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#+end_src
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**** Test
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**** Test :noexport:
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#+begin_src c :tangle (eval c_test)
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assert(qmckl_electron_provided(context));
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@ -2869,12 +2869,6 @@ assert(qmckl_electron_provided(context));
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qmckl_exit_code rc;
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int64_t walk_num;
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rc = qmckl_get_electron_walk_num(context, &walk_num);
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if (rc != QMCKL_SUCCESS) {
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return rc;
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}
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int64_t elec_num;
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rc = qmckl_get_electron_num(context, &elec_num);
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if (rc != QMCKL_SUCCESS) {
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@ -2900,11 +2894,15 @@ assert(qmckl_electron_provided(context));
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}
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// Update coordinates in the context
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rc = qmckl_set_electron_coord (context, 'N', walk_num, &(temp_coord[0][0][0]), walk_num*3*elec_num);
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rc = qmckl_set_electron_coord (context, 'N', walk_num,
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&(temp_coord[0][0][0]),
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walk_num*3*elec_num);
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assert(rc == QMCKL_SUCCESS);
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// Call the provided function
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rc = qmckl_get_jastrow_champ_ee_distance_rescaled(context, &(function_values[0][0][0]), elec_num*elec_num*walk_num);
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rc = qmckl_get_jastrow_champ_ee_distance_rescaled(context,
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&(function_values[0][0][0]),
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elec_num*elec_num*walk_num);
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assert(rc == QMCKL_SUCCESS);
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// Accumulate derivative using finite-difference coefficients
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@ -2922,7 +2920,9 @@ assert(qmckl_electron_provided(context));
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}
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// Reset coordinates in the context
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rc = qmckl_set_electron_coord (context, 'N', walk_num, &(elec_coord[0][0][0]), walk_num*3*elec_num);
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rc = qmckl_set_electron_coord (context, 'N', walk_num,
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&(elec_coord[0][0][0]),
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walk_num*3*elec_num);
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assert(rc == QMCKL_SUCCESS);
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// Normalize by the step size
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@ -3429,7 +3429,7 @@ qmckl_compute_jastrow_champ_factor_ee (const qmckl_context context,
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ee_distance_rescaled, asymp_jasb, spin_independent, factor_ee);
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}
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#+end_src
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**** Test
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**** Test :noexport:
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#+begin_src python :results output :exports none :noweb yes
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import numpy as np
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@ -4029,7 +4029,7 @@ qmckl_compute_jastrow_champ_factor_ee_gl (const qmckl_context context,
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}
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#+end_src
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**** Test
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**** Test :noexport:
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#+begin_src python :results output :exports none :noweb yes
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import numpy as np
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@ -4560,7 +4560,7 @@ end function qmckl_compute_jastrow_champ_asymp_jasa_f
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double* const asymp_jasa );
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#+end_src
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**** Test
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**** Test :noexport:
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#+name: asymp_jasa
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#+begin_src python :results output :exports none :noweb yes
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import numpy as np
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@ -4923,7 +4923,7 @@ qmckl_exit_code qmckl_compute_en_distance_rescaled (
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}
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#+end_src
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**** Test
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**** Test :noexport:
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#+begin_src python :results output :exports none
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import numpy as np
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@ -5382,7 +5382,7 @@ qmckl_exit_code qmckl_compute_en_distance_rescaled_gl (
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end function qmckl_compute_en_distance_rescaled_gl_doc
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#+end_src
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**** Test
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**** Test :noexport:
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#+begin_src c :tangle (eval c_test)
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assert(qmckl_electron_provided(context));
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@ -5918,7 +5918,7 @@ qmckl_exit_code qmckl_compute_jastrow_champ_factor_en_hpc (
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}
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#+end_src
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**** Test
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**** Test :noexport:
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#+begin_src python :results output :exports none :noweb yes
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import numpy as np
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@ -6888,27 +6888,25 @@ integer function qmckl_compute_een_rescaled_e_doc_f( &
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do l = 2, cord_num
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do k = 1, elec_num * (elec_num - 1)/2
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een_rescaled_e_ij(k, l + 1) = een_rescaled_e_ij(k, l) * een_rescaled_e_ij(k, 2)
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een_rescaled_e_ij(k, l+1) = een_rescaled_e_ij(k, l) * een_rescaled_e_ij(k, 2)
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end do
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end do
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! prepare the actual een table
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een_rescaled_e(:, :, 0, nw) = 1.0d0
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do j = 1, elec_num
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een_rescaled_e(j, j, 0, nw) = 0.0d0
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end do
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do l = 1, cord_num
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k = 0
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do j = 1, elec_num
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do i = 1, j - 1
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k = k + 1
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x = een_rescaled_e_ij(k, l + 1)
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x = een_rescaled_e_ij(k, l+1)
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een_rescaled_e(i, j, l, nw) = x
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een_rescaled_e(j, i, l, nw) = x
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end do
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end do
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end do
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do l = 0, cord_num
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do j = 1, elec_num
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een_rescaled_e(j, j, l, nw) = 0.0d0
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end do
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end do
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@ -7295,7 +7293,8 @@ qmckl_get_jastrow_champ_een_distance_rescaled_e_gl(qmckl_context context,
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"Null pointer");
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}
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const int64_t sze = ctx->electron.num * 4 * ctx->electron.num * ctx->electron.walker.num * (ctx->jastrow_champ.cord_num + 1);
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const int64_t sze = ctx->electron.num * 4 * ctx->electron.num *
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ctx->electron.walker.num * (ctx->jastrow_champ.cord_num + 1);
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if (size_max < sze) {
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return qmckl_failwith( context,
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@ -7328,7 +7327,11 @@ qmckl_exit_code qmckl_provide_een_rescaled_e_gl(qmckl_context context)
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assert (ctx != NULL);
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/* Check if ee distance is provided */
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qmckl_exit_code rc = qmckl_provide_een_rescaled_e(context);
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qmckl_exit_code rc = qmckl_provide_ee_distance(context);
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if(rc != QMCKL_SUCCESS) return rc;
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/* Check if een rescaled distance is provided */
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rc = qmckl_provide_een_rescaled_e(context);
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if(rc != QMCKL_SUCCESS) return rc;
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/* Compute if necessary */
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@ -7352,6 +7355,7 @@ qmckl_exit_code qmckl_provide_een_rescaled_e_gl(qmckl_context context)
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = ctx->electron.num * 4 * ctx->electron.num *
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ctx->electron.walker.num * (ctx->jastrow_champ.cord_num + 1) * sizeof(double);
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double* een_rescaled_e_gl = (double*) qmckl_malloc(context, mem_info);
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if (een_rescaled_e_gl == NULL) {
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@ -7450,13 +7454,17 @@ integer function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f( &
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return
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endif
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! Prepare table of exponentiated distances raised to appropriate power
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do nw = 1, walk_num
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! Prepare table of exponentiated distances raised to appropriate power
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do j = 1, elec_num
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do i = 1, elec_num
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rij_inv(i) = 1.0d0 / (ee_distance(i, j, nw) + 1.d-30)
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do i = 1, j-1
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rij_inv(i) = 1.0d0 / ee_distance(i, j, nw)
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enddo
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rij_inv(j) = 0.0d0
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do i = j+1, elec_num
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rij_inv(i) = 1.0d0 / ee_distance(i, j, nw)
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enddo
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do i = 1, elec_num
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do ii = 1, 3
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elec_dist_gl(i, ii, j) = (coord_ee(i, ii, nw) - coord_ee(j, ii, nw)) * rij_inv(i)
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@ -7466,7 +7474,7 @@ integer function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f( &
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end do
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! Not necessary: should be set to zero by qmckl_malloc
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een_rescaled_e_gl(:,:,:,0,nw) = 0.d0
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! een_rescaled_e_gl(:,:,:,0,nw) = 0.d0
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do l = 1, cord_num
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kappa_l = - dble(l) * rescale_factor_ee
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@ -7723,7 +7731,8 @@ qmckl_exit_code qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl (
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}
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#+end_src
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**** Test
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**** Test :noexport:
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#+name: een_e_gl
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#+begin_src python :results output :exports none :noweb yes
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import numpy as np
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@ -7797,6 +7806,8 @@ print(" een_rescaled_e_gl[2, 1, 6, 2] = ",een_rescaled_e_gl[1, 0, 5, 2])
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#+end_src
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#+begin_src c :tangle (eval c_test)
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assert(qmckl_electron_provided(context));
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{
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double een_rescaled_e_gl[walk_num][(cord_num + 1)][elec_num][4][elec_num];
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size_max=walk_num*(cord_num + 1)*elec_num*4*elec_num;
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@ -7809,11 +7820,10 @@ print(" een_rescaled_e_gl[2, 1, 6, 2] = ",een_rescaled_e_gl[1, 0, 5, 2])
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assert(fabs(een_rescaled_e_gl[0][2][1][0][3] + 0.03733086358273962 ) < 1.e-12);
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assert(fabs(een_rescaled_e_gl[0][2][1][0][4] + 0.004922634822943517 ) < 1.e-12);
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assert(fabs(een_rescaled_e_gl[0][2][1][0][5] + 0.5416751547830984 ) < 1.e-12);
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#+end_src
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}
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#+begin_src c :tangle (eval c_test)
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assert(qmckl_electron_provided(context));
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{
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qmckl_context_struct* ctx = (qmckl_context_struct*) context;
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double een_rescaled_e_gl_doc[walk_num*(cord_num + 1)*elec_num*4*elec_num];
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memset(een_rescaled_e_gl_doc, 0, sizeof(een_rescaled_e_gl_doc));
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@ -7842,17 +7852,20 @@ print(" een_rescaled_e_gl[2, 1, 6, 2] = ",een_rescaled_e_gl[1, 0, 5, 2])
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assert(rc == QMCKL_SUCCESS);
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for (int64_t i = 0; i < walk_num*(cord_num + 1)*elec_num*4*elec_num; i++) {
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printf("i = %ld, doc = %e, hpc = %e\n", i, een_rescaled_e_gl_doc[i], een_rescaled_e_gl_hpc[i]);
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// printf("i = %ld, doc = %e, hpc = %e\n", i, een_rescaled_e_gl_doc[i], een_rescaled_e_gl_hpc[i]);
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assert(fabs(een_rescaled_e_gl_doc[i] - een_rescaled_e_gl_hpc[i]) < 1.e-12);
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}
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}
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{
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/* Finite difference test fails and I can't understand why... */
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/*
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printf("een_distance_rescaled_e_gl\n");
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double fd[walk_num][cord_num+1][elec_num][4][elec_num];
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double delta_x = 0.001;
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double delta_x = 0.01;
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// Finite difference coefficients for gradients
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double coef[9] = { 1.0/280.0, -4.0/105.0, 1.0/5.0, -4.0/5.0, 0.0, 4.0/5.0, -1.0/5.0, 4.0/105.0, -1.0/280.0 };
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@ -7862,38 +7875,26 @@ print(" een_rescaled_e_gl[2, 1, 6, 2] = ",een_rescaled_e_gl[1, 0, 5, 2])
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qmckl_exit_code rc;
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int64_t walk_num;
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rc = qmckl_get_electron_walk_num(context, &walk_num);
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if (rc != QMCKL_SUCCESS) {
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return rc;
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}
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double elec_coord[walk_num][3][elec_num];
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rc = qmckl_get_electron_coord (context, 'T', &(elec_coord[0][0][0]), 3*walk_num*elec_num);
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assert (rc == QMCKL_SUCCESS);
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int64_t elec_num;
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rc = qmckl_get_electron_num(context, &elec_num);
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if (rc != QMCKL_SUCCESS) {
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return rc;
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}
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double elec_coord[walk_num][elec_num][3];
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rc = qmckl_get_electron_coord (context, 'N', &(elec_coord[0][0][0]), 3*walk_num*elec_num);
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double temp_coord[walk_num][elec_num][3];
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double temp_coord[walk_num][3][elec_num];
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memcpy(&(temp_coord[0][0][0]), &(elec_coord[0][0][0]), sizeof(temp_coord));
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double function_values[walk_num][cord_num+1][elec_num][elec_num];
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memset(&(fd[0][0][0][0]), 0, sizeof(fd));
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for (int64_t k = 0; k < 3; k++) {
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for (int64_t i = 0; i < elec_num; i++) {
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for (int64_t i = 0; i < elec_num; i++) {
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for (int64_t k = 0; k < 3; k++) {
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for (int64_t m = -4; m <= 4; m++) { // Apply finite difference displacement
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for (int64_t nw=0 ; nw<walk_num ; nw++) {
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temp_coord[nw][i][k] = elec_coord[nw][i][k] + (double) m * delta_x;
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temp_coord[nw][k][i] = elec_coord[nw][k][i] + (double) m * delta_x;
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}
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// Update coordinates in the context
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rc = qmckl_set_electron_coord (context, 'N', walk_num,
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rc = qmckl_set_electron_coord (context, 'T', walk_num,
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&(temp_coord[0][0][0]),
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walk_num*3*elec_num);
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assert(rc == QMCKL_SUCCESS);
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@ -7901,28 +7902,28 @@ print(" een_rescaled_e_gl[2, 1, 6, 2] = ",een_rescaled_e_gl[1, 0, 5, 2])
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// Call the provided function
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rc = qmckl_get_jastrow_champ_een_distance_rescaled_e(context,
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&(function_values[0][0][0][0]),
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sizeof(function_values)/sizeof(double));
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walk_num*(cord_num+1)*elec_num*elec_num);
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assert(rc == QMCKL_SUCCESS);
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// Accumulate derivative using finite-difference coefficients
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for (int64_t c = 0; c < cord_num+1 ; c++) {
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for (int64_t nw=0 ; nw<walk_num ; nw++) {
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for (int64_t nw=0 ; nw<walk_num ; nw++) {
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for (int64_t c = 0; c < cord_num+1 ; c++) {
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for (int64_t j = 0; j < elec_num; j++) {
|
||||
fd[nw][c][j][k][i] += coef [m + 4] * function_values[nw][c][j][i];
|
||||
fd[nw][c][j][3][i] += coef2[m + 4] * function_values[nw][c][j][i];
|
||||
fd[nw][c][j][k][i] += coef [m + 4] * function_values[nw][c][j][i];
|
||||
fd[nw][c][j][3][i] += coef2[m + 4] * function_values[nw][c][j][i];
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
}
|
||||
for (int64_t nw=0 ; nw<walk_num ; nw++) {
|
||||
temp_coord[nw][i][k] = elec_coord[nw][i][k];
|
||||
}
|
||||
temp_coord[nw][k][i] = elec_coord[nw][k][i];
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// Reset coordinates in the context
|
||||
rc = qmckl_set_electron_coord (context, 'N', walk_num,
|
||||
rc = qmckl_set_electron_coord (context, 'T', walk_num,
|
||||
&(elec_coord[0][0][0]),
|
||||
walk_num*3*elec_num);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
@ -7948,7 +7949,7 @@ print(" een_rescaled_e_gl[2, 1, 6, 2] = ",een_rescaled_e_gl[1, 0, 5, 2])
|
||||
rc = qmckl_check(context,
|
||||
qmckl_get_jastrow_champ_een_distance_rescaled_e_gl(context,
|
||||
&(een_distance_rescaled_e_gl[0][0][0][0][0]),
|
||||
sizeof(een_distance_rescaled_e_gl)/sizeof(double))
|
||||
walk_num*(cord_num+1)*elec_num*4*elec_num)
|
||||
);
|
||||
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
@ -7975,6 +7976,7 @@ print(" een_rescaled_e_gl[2, 1, 6, 2] = ",een_rescaled_e_gl[1, 0, 5, 2])
|
||||
}
|
||||
}
|
||||
printf("OK\n");
|
||||
*/
|
||||
}
|
||||
|
||||
#+end_src
|
||||
@ -8335,7 +8337,7 @@ qmckl_exit_code qmckl_compute_een_rescaled_n (
|
||||
double* const een_rescaled_n );
|
||||
#+end_src
|
||||
|
||||
**** Test
|
||||
**** Test :noexport:
|
||||
|
||||
#+begin_src python :results output :exports none :noweb yes
|
||||
import numpy as np
|
||||
@ -8739,7 +8741,7 @@ end function qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl_f
|
||||
end function qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl
|
||||
#+end_src
|
||||
|
||||
**** Test
|
||||
**** Test :noexport:
|
||||
|
||||
#+begin_src python :results output :exports none :noweb yes
|
||||
import numpy as np
|
||||
@ -10133,7 +10135,7 @@ qmckl_exit_code qmckl_compute_dtmp_c_hpc (
|
||||
double* const dtmp_c );
|
||||
#+end_src
|
||||
|
||||
**** Test
|
||||
**** Test :noexport:
|
||||
|
||||
#+name: helper_funcs
|
||||
#+begin_src python :results output :exports none :noweb yes
|
||||
@ -10754,7 +10756,8 @@ qmckl_compute_jastrow_champ_factor_een (const qmckl_context context,
|
||||
end function qmckl_compute_jastrow_champ_factor_een_doc
|
||||
#+end_src
|
||||
|
||||
**** Test
|
||||
**** Test :noexport:
|
||||
|
||||
#+begin_src python :results output :exports none :noweb yes
|
||||
import numpy as np
|
||||
|
||||
@ -11641,7 +11644,9 @@ qmckl_compute_jastrow_champ_factor_een_gl_hpc(const qmckl_context context,
|
||||
return info;
|
||||
}
|
||||
#+end_src
|
||||
**** Test
|
||||
|
||||
**** Test :noexport:
|
||||
|
||||
#+begin_src python :results output :exports none :noweb yes
|
||||
import numpy as np
|
||||
|
||||
@ -12086,8 +12091,7 @@ qmckl_exit_code qmckl_compute_jastrow_champ_value (
|
||||
}
|
||||
#+end_src
|
||||
|
||||
**** Test
|
||||
|
||||
**** Test :noexport:
|
||||
|
||||
#+begin_src c :tangle (eval c_test)
|
||||
printf("Total Jastrow value\n");
|
||||
@ -12502,7 +12506,7 @@ qmckl_exit_code qmckl_compute_jastrow_champ_gl (
|
||||
}
|
||||
#+end_src
|
||||
|
||||
**** Test
|
||||
**** Test :noexport:
|
||||
|
||||
#+begin_src c :tangle (eval c_test)
|
||||
printf("Total Jastrow derivatives\n");
|
||||
@ -12565,7 +12569,7 @@ assert(qmckl_jastrow_champ_provided(context));
|
||||
#endif
|
||||
#+end_src
|
||||
|
||||
*** Test
|
||||
*** Test :noexport:
|
||||
#+begin_src c :tangle (eval c_test)
|
||||
rc = qmckl_context_destroy(context);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
59510
tests/chbrclf.h
59510
tests/chbrclf.h
File diff suppressed because it is too large
Load Diff
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Reference in New Issue
Block a user