mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-11-19 20:42:50 +01:00
Merge branch 'master' into fix-memory-leaks
This commit is contained in:
commit
b8f0142597
152
org/qmckl_ao.org
152
org/qmckl_ao.org
@ -367,7 +367,7 @@ if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
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if (!(ctx->ao_basis.uninitialized & mask)) {
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if (mask != 0 && !(ctx->ao_basis.uninitialized & mask)) {
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return qmckl_failwith( context,
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QMCKL_ALREADY_SET,
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"qmckl_set_ao_*",
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@ -3141,7 +3141,7 @@ qmckl_get_ao_basis_ao_value (qmckl_context context,
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qmckl_exit_code rc;
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rc = qmckl_provide_ao_value(context);
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rc = qmckl_provide_ao_basis_ao_value(context);
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if (rc != QMCKL_SUCCESS) return rc;
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qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
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@ -3217,7 +3217,7 @@ qmckl_get_ao_basis_ao_value_inplace (qmckl_context context,
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ctx->ao_basis.ao_value = ao_value;
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rc = qmckl_provide_ao_value(context);
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rc = qmckl_provide_ao_basis_ao_value(context);
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if (rc != QMCKL_SUCCESS) return rc;
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ctx->ao_basis.ao_value = old_array;
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@ -3625,18 +3625,26 @@ end function qmckl_compute_ao_basis_primitive_gaussian_vgl_f
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*** Provide :noexport:
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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qmckl_exit_code qmckl_provide_ao_basis_primitive_vgl(qmckl_context context);
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#+end_src
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#+CALL: write_provider_header( group="ao_basis", data="primitive_vgl" )
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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#+RESULTS:
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :export none
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qmckl_exit_code qmckl_provide_ao_basis_primitive_vgl(qmckl_context context);
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#+end_src
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#+CALL: write_provider_pre( group="ao_basis", data="primitive_vgl", dimension="ctx->ao_basis.prim_num * 5 * ctx->point.num")
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#+RESULTS:
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#+begin_src c :comments org :tangle (eval c) :noweb yes :export none
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qmckl_exit_code qmckl_provide_ao_basis_primitive_vgl(qmckl_context context)
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{
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qmckl_exit_code rc;
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return qmckl_failwith( context,
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QMCKL_INVALID_CONTEXT,
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"qmckl_provide_get_ao_basis_primitive_vgl",
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"qmckl_provide_ao_basis_primitive_vgl",
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NULL);
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}
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@ -3646,19 +3654,26 @@ qmckl_exit_code qmckl_provide_ao_basis_primitive_vgl(qmckl_context context)
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if (!ctx->ao_basis.provided) {
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return qmckl_failwith( context,
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QMCKL_NOT_PROVIDED,
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"qmckl_ao_basis_primitive_vgl",
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"qmckl_provide_ao_basis_primitive_vgl",
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NULL);
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}
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/* Compute if necessary */
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if (ctx->point.date > ctx->ao_basis.primitive_vgl_date) {
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if (ctx->point.alloc_date > ctx->ao_basis.primitive_vgl_date) {
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if (ctx->ao_basis.primitive_vgl != NULL) {
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rc = qmckl_free(context, ctx->ao_basis.primitive_vgl);
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assert (rc == QMCKL_SUCCESS);
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ctx->ao_basis.primitive_vgl = NULL;
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}
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}
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/* Allocate array */
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if (ctx->ao_basis.primitive_vgl == NULL) {
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = ctx->ao_basis.prim_num * 5 * ctx->point.num *
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sizeof(double);
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mem_info.size = ctx->ao_basis.prim_num * 5 * ctx->point.num * sizeof(double);
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double* primitive_vgl = (double*) qmckl_malloc(context, mem_info);
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if (primitive_vgl == NULL) {
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@ -3670,7 +3685,9 @@ qmckl_exit_code qmckl_provide_ao_basis_primitive_vgl(qmckl_context context)
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ctx->ao_basis.primitive_vgl = primitive_vgl;
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}
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qmckl_exit_code rc;
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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if (ctx->ao_basis.type == 'G') {
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rc = qmckl_compute_ao_basis_primitive_gaussian_vgl(context,
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ctx->ao_basis.prim_num,
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@ -3687,16 +3704,22 @@ qmckl_exit_code qmckl_provide_ao_basis_primitive_vgl(qmckl_context context)
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"compute_ao_basis_primitive_vgl",
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"Not yet implemented");
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}
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#+end_src
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#+CALL: write_provider_post( group="ao_basis", data="shell_vgl" )
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#+RESULTS:
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#+begin_src c :comments org :tangle (eval c) :noweb yes :export none
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if (rc != QMCKL_SUCCESS) {
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return rc;
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}
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ctx->ao_basis.primitive_vgl_date = ctx->date;
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ctx->ao_basis.shell_vgl_date = ctx->date;
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}
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return QMCKL_SUCCESS;
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}
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#+end_src
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#+end_src
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*** Test :noexport:
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@ -4031,14 +4054,22 @@ end function qmckl_compute_ao_basis_shell_gaussian_vgl_f
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*** Provide :noexport:
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context);
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#+end_src
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#+CALL: write_provider_header( group="ao_basis", data="shell_vgl" )
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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#+RESULTS:
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :export none
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qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context);
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#+end_src
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#+CALL: write_provider_pre( group="ao_basis", data="shell_vgl", dimension="ctx->ao_basis.shell_num * 5 * ctx->point.num")
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#+RESULTS:
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#+begin_src c :comments org :tangle (eval c) :noweb yes :export none
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qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context)
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{
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qmckl_exit_code rc;
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return qmckl_failwith( context,
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QMCKL_INVALID_CONTEXT,
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@ -4059,6 +4090,14 @@ qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context)
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/* Compute if necessary */
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if (ctx->point.date > ctx->ao_basis.shell_vgl_date) {
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if (ctx->point.alloc_date > ctx->ao_basis.shell_vgl_date) {
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if (ctx->ao_basis.shell_vgl != NULL) {
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rc = qmckl_free(context, ctx->ao_basis.shell_vgl);
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assert (rc == QMCKL_SUCCESS);
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ctx->ao_basis.shell_vgl = NULL;
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}
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}
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/* Allocate array */
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if (ctx->ao_basis.shell_vgl == NULL) {
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@ -4075,7 +4114,9 @@ qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context)
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ctx->ao_basis.shell_vgl = shell_vgl;
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}
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qmckl_exit_code rc;
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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if (ctx->ao_basis.type == 'G') {
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rc = qmckl_compute_ao_basis_shell_gaussian_vgl(context,
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ctx->ao_basis.prim_num,
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@ -4098,6 +4139,11 @@ qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context)
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"compute_ao_basis_shell_vgl",
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"Not yet implemented");
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}
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#+end_src
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#+CALL: write_provider_post( group="ao_basis", data="shell_vgl" )
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#+RESULTS:
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#+begin_src c :comments org :tangle (eval c) :noweb yes :export none
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if (rc != QMCKL_SUCCESS) {
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return rc;
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}
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@ -4107,7 +4153,7 @@ qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context)
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return QMCKL_SUCCESS;
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}
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#+end_src
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#+end_src
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*** Test :noexport:
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@ -5920,18 +5966,26 @@ qmckl_compute_ao_value_hpc_gaussian (const qmckl_context context,
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**** Provide :noexport:
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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qmckl_exit_code qmckl_provide_ao_value(qmckl_context context);
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#+end_src
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#+CALL: write_provider_header( group="ao_basis", data="ao_value" )
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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qmckl_exit_code qmckl_provide_ao_value(qmckl_context context)
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#+RESULTS:
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :export none
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qmckl_exit_code qmckl_provide_ao_basis_ao_value(qmckl_context context);
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#+end_src
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#+CALL: write_provider_pre( group="ao_basis", data="ao_value", dimension="ctx->ao_basis.ao_num * ctx->point.num")
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#+RESULTS:
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#+begin_src c :comments org :tangle (eval c) :noweb yes :export none
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qmckl_exit_code qmckl_provide_ao_basis_ao_value(qmckl_context context)
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{
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qmckl_exit_code rc;
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return qmckl_failwith( context,
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QMCKL_INVALID_CONTEXT,
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"qmckl_provide_ao_value",
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"qmckl_provide_ao_basis_ao_value",
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NULL);
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}
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@ -5941,28 +5995,26 @@ qmckl_exit_code qmckl_provide_ao_value(qmckl_context context)
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if (!ctx->ao_basis.provided) {
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return qmckl_failwith( context,
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QMCKL_NOT_PROVIDED,
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"qmckl_ao_value",
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"qmckl_provide_ao_basis_ao_value",
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NULL);
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}
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/* Compute if necessary */
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if (ctx->point.date > ctx->ao_basis.ao_value_date) {
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qmckl_exit_code rc;
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/* Provide required data */
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#ifndef HAVE_HPC
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rc = qmckl_provide_ao_basis_shell_vgl(context);
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if (rc != QMCKL_SUCCESS) {
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return qmckl_failwith( context, rc, "qmckl_provide_ao_basis_shell_vgl", NULL);
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if (ctx->point.alloc_date > ctx->ao_basis.ao_value_date) {
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if (ctx->ao_basis.ao_value != NULL) {
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rc = qmckl_free(context, ctx->ao_basis.ao_value);
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assert (rc == QMCKL_SUCCESS);
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ctx->ao_basis.ao_value = NULL;
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}
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}
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#endif
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/* Allocate array */
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if (ctx->ao_basis.ao_value == NULL) {
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = ctx->ao_basis.ao_num * 5 * ctx->point.num * sizeof(double);
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mem_info.size = ctx->ao_basis.ao_num * ctx->point.num * sizeof(double);
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double* ao_value = (double*) qmckl_malloc(context, mem_info);
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if (ao_value == NULL) {
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@ -5974,6 +6026,9 @@ qmckl_exit_code qmckl_provide_ao_value(qmckl_context context)
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ctx->ao_basis.ao_value = ao_value;
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}
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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if (ctx->ao_basis.ao_vgl_date == ctx->point.date) {
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// ao_vgl has been computed at this step: Just copy the data.
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@ -6032,6 +6087,12 @@ qmckl_exit_code qmckl_provide_ao_value(qmckl_context context)
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ctx->ao_basis.ao_value);
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,*/
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} else {
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/* Provide required data */
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rc = qmckl_provide_ao_basis_shell_vgl(context);
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if (rc != QMCKL_SUCCESS) {
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return qmckl_failwith( context, rc, "qmckl_provide_ao_basis_shell_vgl", NULL);
|
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}
|
||||
|
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rc = qmckl_compute_ao_value_doc(context,
|
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ctx->ao_basis.ao_num,
|
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ctx->ao_basis.shell_num,
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@ -6049,6 +6110,12 @@ qmckl_exit_code qmckl_provide_ao_value(qmckl_context context)
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||||
ctx->ao_basis.ao_value);
|
||||
}
|
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#else
|
||||
/* Provide required data */
|
||||
rc = qmckl_provide_ao_basis_shell_vgl(context);
|
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if (rc != QMCKL_SUCCESS) {
|
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return qmckl_failwith( context, rc, "qmckl_provide_ao_basis_shell_vgl", NULL);
|
||||
}
|
||||
|
||||
rc = qmckl_compute_ao_value_doc(context,
|
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ctx->ao_basis.ao_num,
|
||||
ctx->ao_basis.shell_num,
|
||||
@ -6065,10 +6132,15 @@ qmckl_exit_code qmckl_provide_ao_value(qmckl_context context)
|
||||
ctx->ao_basis.shell_vgl,
|
||||
ctx->ao_basis.ao_value);
|
||||
#endif
|
||||
if (rc != QMCKL_SUCCESS) {
|
||||
return rc;
|
||||
}
|
||||
}
|
||||
#+end_src
|
||||
|
||||
#+CALL: write_provider_post( group="ao_basis", data="ao_value" )
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :export none
|
||||
if (rc != QMCKL_SUCCESS) {
|
||||
return rc;
|
||||
}
|
||||
|
||||
ctx->ao_basis.ao_value_date = ctx->date;
|
||||
@ -6076,7 +6148,7 @@ qmckl_exit_code qmckl_provide_ao_value(qmckl_context context)
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
#+end_src
|
||||
#+end_src
|
||||
|
||||
**** Test :noexport:
|
||||
|
||||
|
||||
@ -407,7 +407,7 @@ qmckl_exit_code qmckl_init_jastrow(qmckl_context context) {
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
ctx->jastrow.uninitialized = (1 << 5) - 1;
|
||||
ctx->jastrow.uninitialized = (1 << 6) - 1;
|
||||
|
||||
/* Default values */
|
||||
|
||||
@ -746,6 +746,14 @@ if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
|
||||
if (mask != 0 && !(ctx->jastrow.uninitialized & mask)) {
|
||||
printf("%d %d\n", mask, ctx->jastrow.uninitialized );
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_ALREADY_SET,
|
||||
"qmckl_set_jastrow_*",
|
||||
NULL);
|
||||
}
|
||||
#+end_src
|
||||
|
||||
#+NAME:post2
|
||||
@ -768,6 +776,9 @@ qmckl_set_jastrow_ord_num(qmckl_context context,
|
||||
const int64_t bord_num,
|
||||
const int64_t cord_num)
|
||||
{
|
||||
|
||||
int32_t mask = 1 << 0;
|
||||
|
||||
<<pre2>>
|
||||
|
||||
if (aord_num <= 0) {
|
||||
@ -791,7 +802,6 @@ qmckl_set_jastrow_ord_num(qmckl_context context,
|
||||
"cord_num <= 0");
|
||||
}
|
||||
|
||||
int32_t mask = 1 << 0;
|
||||
ctx->jastrow.aord_num = aord_num;
|
||||
ctx->jastrow.bord_num = bord_num;
|
||||
ctx->jastrow.cord_num = cord_num;
|
||||
@ -803,6 +813,8 @@ qmckl_set_jastrow_ord_num(qmckl_context context,
|
||||
qmckl_exit_code
|
||||
qmckl_set_jastrow_type_nucl_num(qmckl_context context, const int64_t type_nucl_num)
|
||||
{
|
||||
int32_t mask = 1 << 1;
|
||||
|
||||
<<pre2>>
|
||||
|
||||
if (type_nucl_num <= 0) {
|
||||
@ -812,7 +824,6 @@ qmckl_set_jastrow_type_nucl_num(qmckl_context context, const int64_t type_nucl_n
|
||||
"type_nucl_num < 0");
|
||||
}
|
||||
|
||||
int32_t mask = 1 << 1;
|
||||
ctx->jastrow.type_nucl_num = type_nucl_num;
|
||||
|
||||
<<post2>>
|
||||
@ -824,10 +835,11 @@ qmckl_set_jastrow_type_nucl_vector(qmckl_context context,
|
||||
int64_t const * type_nucl_vector,
|
||||
const int64_t nucl_num)
|
||||
{
|
||||
<<pre2>>
|
||||
|
||||
int32_t mask = 1 << 2;
|
||||
|
||||
<<pre2>>
|
||||
|
||||
int64_t type_nucl_num;
|
||||
qmckl_exit_code rc = qmckl_get_jastrow_type_nucl_num(context, &type_nucl_num);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
@ -879,10 +891,10 @@ qmckl_set_jastrow_aord_vector(qmckl_context context,
|
||||
double const * aord_vector,
|
||||
const int64_t size_max)
|
||||
{
|
||||
<<pre2>>
|
||||
|
||||
int32_t mask = 1 << 3;
|
||||
|
||||
<<pre2>>
|
||||
|
||||
int64_t aord_num;
|
||||
qmckl_exit_code rc = qmckl_get_jastrow_aord_num(context, &aord_num);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
@ -946,10 +958,10 @@ qmckl_set_jastrow_bord_vector(qmckl_context context,
|
||||
double const * bord_vector,
|
||||
const int64_t size_max)
|
||||
{
|
||||
<<pre2>>
|
||||
|
||||
int32_t mask = 1 << 4;
|
||||
|
||||
<<pre2>>
|
||||
|
||||
int64_t bord_num;
|
||||
qmckl_exit_code rc = qmckl_get_jastrow_bord_num(context, &bord_num);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
@ -1009,10 +1021,10 @@ qmckl_set_jastrow_cord_vector(qmckl_context context,
|
||||
double const * cord_vector,
|
||||
const int64_t size_max)
|
||||
{
|
||||
<<pre2>>
|
||||
|
||||
int32_t mask = 1 << 5;
|
||||
|
||||
<<pre2>>
|
||||
|
||||
qmckl_exit_code rc = qmckl_provide_dim_cord_vect(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
@ -1042,7 +1054,7 @@ qmckl_set_jastrow_cord_vector(qmckl_context context,
|
||||
rc = qmckl_free(context, ctx->jastrow.cord_vector);
|
||||
if (rc != QMCKL_SUCCESS) {
|
||||
return qmckl_failwith( context, rc,
|
||||
"qmckl_set_ord_vector",
|
||||
"qmckl_set_cord_vector",
|
||||
NULL);
|
||||
}
|
||||
}
|
||||
|
||||
@ -305,6 +305,13 @@ if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
|
||||
if (mask != 0 && !(ctx->mo_basis.uninitialized & mask)) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_ALREADY_SET,
|
||||
"qmckl_set_mo_*",
|
||||
NULL);
|
||||
}
|
||||
#+end_src
|
||||
|
||||
#+NAME:post
|
||||
@ -320,6 +327,9 @@ return QMCKL_SUCCESS;
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_set_mo_basis_mo_num(qmckl_context context, const int64_t mo_num) {
|
||||
|
||||
int32_t mask = 1 ;
|
||||
|
||||
<<pre>>
|
||||
|
||||
if (mo_num <= 0) {
|
||||
@ -329,17 +339,17 @@ qmckl_exit_code qmckl_set_mo_basis_mo_num(qmckl_context context, const int64_t m
|
||||
"mo_num <= 0");
|
||||
}
|
||||
|
||||
int32_t mask = 1 ;
|
||||
ctx->mo_basis.mo_num = mo_num;
|
||||
|
||||
<<post>>
|
||||
}
|
||||
|
||||
qmckl_exit_code qmckl_set_mo_basis_coefficient(qmckl_context context, const double* coefficient) {
|
||||
<<pre>>
|
||||
|
||||
|
||||
int32_t mask = 1 << 1;
|
||||
|
||||
<<pre>>
|
||||
|
||||
if (ctx->mo_basis.coefficient != NULL) {
|
||||
qmckl_exit_code rc = qmckl_free(context, ctx->mo_basis.coefficient);
|
||||
if (rc != QMCKL_SUCCESS) {
|
||||
@ -447,7 +457,7 @@ qmckl_get_mo_basis_mo_value(qmckl_context context,
|
||||
|
||||
qmckl_exit_code rc;
|
||||
|
||||
rc = qmckl_provide_ao_value(context);
|
||||
rc = qmckl_provide_ao_basis_ao_value(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
rc = qmckl_provide_mo_value(context);
|
||||
@ -575,7 +585,7 @@ qmckl_exit_code qmckl_provide_mo_value(qmckl_context context)
|
||||
NULL);
|
||||
}
|
||||
|
||||
rc = qmckl_provide_ao_value(context);
|
||||
rc = qmckl_provide_ao_basis_ao_value(context);
|
||||
if (rc != QMCKL_SUCCESS) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_NOT_PROVIDED,
|
||||
|
||||
@ -77,11 +77,13 @@ int main() {
|
||||
|
||||
The following data stored in the context:
|
||||
|
||||
| Variable | Type | Description |
|
||||
|----------+----------------+-------------------------------------------|
|
||||
| ~num~ | ~int64_t~ | Total number of points |
|
||||
| ~date~ | ~uint64_t~ | Last modification date of the coordinates |
|
||||
| ~coord~ | ~qmckl_matrix~ | ~num~ \times 3 matrix |
|
||||
| Variable | Type | Description |
|
||||
|--------------+----------------+-------------------------------------------|
|
||||
| ~num~ | ~int64_t~ | Total number of points |
|
||||
| ~alloc_num~ | ~int64_t~ | Numer of allocated number of points |
|
||||
| ~date~ | ~uint64_t~ | Last modification date of the coordinates |
|
||||
| ~alloc_date~ | ~uint64_t~ | Last modification date of the allocation |
|
||||
| ~coord~ | ~qmckl_matrix~ | ~num~ \times 3 matrix |
|
||||
|
||||
We consider that the matrix is stored 'transposed' and 'normal'
|
||||
corresponds to the 3 \times ~num~ matrix.
|
||||
@ -91,7 +93,9 @@ int main() {
|
||||
#+begin_src c :comments org :tangle (eval h_private_type)
|
||||
typedef struct qmckl_point_struct {
|
||||
int64_t num;
|
||||
int64_t alloc_num;
|
||||
uint64_t date;
|
||||
uint64_t alloc_date;
|
||||
qmckl_matrix coord;
|
||||
} qmckl_point_struct;
|
||||
|
||||
@ -308,7 +312,7 @@ qmckl_set_point (qmckl_context context,
|
||||
assert (ctx != NULL);
|
||||
|
||||
qmckl_exit_code rc;
|
||||
if (ctx->point.num != num) {
|
||||
if (num > ctx->point.alloc_num) {
|
||||
|
||||
if (ctx->point.coord.data != NULL) {
|
||||
rc = qmckl_matrix_free(context, &(ctx->point.coord));
|
||||
@ -322,7 +326,6 @@ qmckl_set_point (qmckl_context context,
|
||||
"qmckl_set_point",
|
||||
NULL);
|
||||
}
|
||||
|
||||
};
|
||||
|
||||
ctx->point.num = num;
|
||||
@ -350,6 +353,11 @@ qmckl_set_point (qmckl_context context,
|
||||
rc = qmckl_context_touch(context);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
if (num > ctx->point.alloc_num) {
|
||||
ctx->point.alloc_num = num;
|
||||
ctx->point.alloc_date = ctx->point.date;
|
||||
};
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
|
||||
}
|
||||
|
||||
171
tools/lib.org
171
tools/lib.org
@ -4,10 +4,10 @@
|
||||
** Defines the name of the current file
|
||||
|
||||
#+NAME: filename
|
||||
#+begin_src elisp :tangle no
|
||||
#+begin_src elisp :tangle no
|
||||
(file-name-nondirectory (substring buffer-file-name 0 -4))
|
||||
#+end_src
|
||||
|
||||
|
||||
** Function to get the value of a property.
|
||||
#+NAME: get_value
|
||||
#+begin_src elisp :var key="Type"
|
||||
@ -15,7 +15,6 @@
|
||||
(org-entry-get nil key t))
|
||||
#+end_src
|
||||
|
||||
|
||||
** Table of function arguments
|
||||
|
||||
#+NAME: test
|
||||
@ -32,7 +31,7 @@
|
||||
| ~ldb~ | ~int64_t~ | in | Leading dimension of array ~B~ |
|
||||
| ~C~ | ~double[n][ldc]~ | out | Array containing the $m \times n$ matrix $C$ |
|
||||
| ~ldc~ | ~int64_t~ | in | Leading dimension of array ~C~ |
|
||||
|
||||
|
||||
|
||||
*** Fortran-C type conversions
|
||||
|
||||
@ -124,7 +123,7 @@ for d in parse_table(table):
|
||||
const = "const "
|
||||
else:
|
||||
const = ""
|
||||
|
||||
|
||||
results += [ f" {const}{c_type} {name}" ]
|
||||
|
||||
results=',\n'.join(results)
|
||||
@ -146,10 +145,9 @@ return template
|
||||
const double* B,
|
||||
const int64_t ldb,
|
||||
double* const C,
|
||||
const int64_t ldc );
|
||||
const int64_t ldc );
|
||||
#+end_src
|
||||
|
||||
|
||||
*** Generates a C interface to the Fortran function
|
||||
|
||||
#+NAME: generate_c_interface
|
||||
@ -258,4 +256,161 @@ return results
|
||||
#+END_SRC
|
||||
|
||||
|
||||
|
||||
|
||||
** Creating provide functions
|
||||
|
||||
#+NAME: write_provider_header
|
||||
#+BEGIN_SRC python :var group="GROUP" :var data="DATA" :results drawer :noweb yes :wrap "src c :comments org :tangle (eval h_private_func) :noweb yes :export none"
|
||||
template = "qmckl_exit_code qmckl_provide_{{ group }}_{{ data }}(qmckl_context context);"
|
||||
|
||||
msg = template.replace("{{ group }}", group) \
|
||||
.replace("{{ data }}", data)
|
||||
return msg
|
||||
#+END_SRC
|
||||
|
||||
#+RESULTS: write_provider_header
|
||||
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :export none
|
||||
qmckl_exit_code qmckl_provide_GROUP_DATA(qmckl_context context);
|
||||
#+end_src
|
||||
|
||||
#+NAME: write_provider_pre
|
||||
#+BEGIN_SRC python :var group="GROUP" :var data="DATA" :var dimension="DIMENSION" :results drawer :noweb yes :wrap "src c :comments org :tangle (eval c) :noweb yes :export none"
|
||||
template = """qmckl_exit_code qmckl_provide_{{ group }}_{{ data }}(qmckl_context context)
|
||||
{
|
||||
|
||||
qmckl_exit_code rc;
|
||||
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_CONTEXT,
|
||||
"qmckl_provide_{{ group }}_{{ data }}",
|
||||
NULL);
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
if (!ctx->{{ group }}.provided) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_NOT_PROVIDED,
|
||||
"qmckl_provide_{{ group }}_{{ data }}",
|
||||
NULL);
|
||||
}
|
||||
|
||||
/* Compute if necessary */
|
||||
if (ctx->point.date > ctx->{{ group }}.{{ data }}_date) {
|
||||
|
||||
if (ctx->point.alloc_date > ctx->{{ group }}.{{ data }}_date) {
|
||||
if (ctx->{{ group }}.{{ data }} != NULL) {
|
||||
rc = qmckl_free(context, ctx->{{ group }}.{{ data }});
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
ctx->{{ group }}.{{ data }} = NULL;
|
||||
}
|
||||
}
|
||||
|
||||
/* Allocate array */
|
||||
if (ctx->{{ group }}.{{ data }} == NULL) {
|
||||
|
||||
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
||||
mem_info.size = {{ dimension }} * sizeof(double);
|
||||
double* {{ data }} = (double*) qmckl_malloc(context, mem_info);
|
||||
|
||||
if ({{ data }} == NULL) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_ALLOCATION_FAILED,
|
||||
"qmckl_{{ group }}_{{ data }}",
|
||||
NULL);
|
||||
}
|
||||
ctx->{{ group }}.{{ data }} = {{ data }};
|
||||
}
|
||||
|
||||
"""
|
||||
|
||||
msg = template.replace("{{ group }}", group) \
|
||||
.replace("{{ data }}", data) \
|
||||
.replace("{{ dimension }}", dimension)
|
||||
return msg
|
||||
#+END_SRC
|
||||
|
||||
#+RESULTS: write_provider_pre
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :export none
|
||||
qmckl_exit_code qmckl_provide_GROUP_DATA(qmckl_context context)
|
||||
{
|
||||
|
||||
qmckl_exit_code rc;
|
||||
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_CONTEXT,
|
||||
"qmckl_provide_GROUP_DATA",
|
||||
NULL);
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
if (!ctx->GROUP.provided) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_NOT_PROVIDED,
|
||||
"qmckl_provide_GROUP_DATA",
|
||||
NULL);
|
||||
}
|
||||
|
||||
/* Compute if necessary */
|
||||
if (ctx->point.date > ctx->GROUP.DATA_date) {
|
||||
|
||||
if (ctx->point.alloc_date > ctx->GROUP.DATA_date) {
|
||||
rc = qmckl_free(context, ctx->GROUP.DATA);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
ctx->GROUP.DATA = NULL;
|
||||
}
|
||||
|
||||
/* Allocate array */
|
||||
if (ctx->GROUP.DATA == NULL) {
|
||||
|
||||
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
||||
mem_info.size = DIMENSION * sizeof(double);
|
||||
double* DATA = (double*) qmckl_malloc(context, mem_info);
|
||||
|
||||
if (DATA == NULL) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_ALLOCATION_FAILED,
|
||||
"qmckl_GROUP_DATA",
|
||||
NULL);
|
||||
}
|
||||
ctx->GROUP.DATA = DATA;
|
||||
}
|
||||
|
||||
#+end_src
|
||||
|
||||
#+NAME: write_provider_post
|
||||
#+BEGIN_SRC python :var group="BASIS" :var data="DATA" :results drawer :noweb yes :wrap "src c :comments org :tangle (eval c) :noweb yes :export none"
|
||||
template = """ if (rc != QMCKL_SUCCESS) {
|
||||
return rc;
|
||||
}
|
||||
|
||||
ctx->{{ group }}.{{ data }}_date = ctx->date;
|
||||
}
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
"""
|
||||
|
||||
msg = template.replace("{{ group }}", group) \
|
||||
.replace("{{ data }}", data)
|
||||
|
||||
return msg
|
||||
#+END_SRC
|
||||
|
||||
#+RESULTS: write_provider_post
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :export none
|
||||
if (rc != QMCKL_SUCCESS) {
|
||||
return rc;
|
||||
}
|
||||
|
||||
ctx->BASIS.DATA_date = ctx->date;
|
||||
}
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
Loading…
Reference in New Issue
Block a user