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@ -152,11 +152,8 @@ typedef struct qmckl_ao_basis_struct {
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struct is then initialized and ~provided == true~.
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** Access functions
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Access to scalars copies the values at the passed address, and
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for array values a pointer to the array is returned.
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#+begin_src c :comments org :tangle (eval h_private_func)
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#+begin_src c :comments org :tangle (eval h_private_func) :exports none
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char qmckl_get_ao_basis_type (const qmckl_context context);
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int64_t qmckl_get_ao_basis_shell_num (const qmckl_context context);
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int64_t qmckl_get_ao_basis_prim_num (const qmckl_context context);
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@ -169,18 +166,21 @@ double* qmckl_get_ao_basis_exponent (const qmckl_context context);
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double* qmckl_get_ao_basis_coefficient (const qmckl_context context);
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#+end_src
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When all the data for the AOs have been provided, the following
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function returns ~true~.
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#+begin_src c :comments org :tangle (eval h_func)
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bool qmckl_ao_basis_provided (const qmckl_context context);
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#+end_src
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#+NAME:post
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#+begin_src c
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#+begin_src c :exports none
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if ( (ctx->ao_basis.uninitialized & mask) != 0) {
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return NULL;
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}
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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char qmckl_get_ao_basis_type (const qmckl_context context) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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@ -405,7 +405,7 @@ qmckl_exit_code qmckl_set_ao_basis_coefficient (qmckl_context context, con
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#+end_src
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#+NAME:pre2
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#+begin_src c
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#+begin_src c :exports none
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return QMCKL_NULL_CONTEXT;
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}
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@ -414,7 +414,7 @@ qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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#+end_src
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#+NAME:post2
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#+begin_src c
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#+begin_src c :exports none
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ctx->ao_basis.uninitialized &= ~mask;
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ctx->ao_basis.provided = (ctx->ao_basis.uninitialized == 0);
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@ -422,7 +422,7 @@ return QMCKL_SUCCESS;
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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qmckl_exit_code qmckl_set_ao_basis_type(qmckl_context context, const char t) {
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<<pre2>>
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@ -781,19 +781,11 @@ qmckl_exit_code qmckl_set_ao_basis_coefficient(qmckl_context context, const dou
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#+end_src
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** TODO Fortran interfaces
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** Fortran interfaces
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#+NAME: qmckl_ao_power_args
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| qmckl_context | context | in | Global state |
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| int64_t | n | in | Number of values |
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| double | X[n] | in | Array containing the input values |
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| int32_t | LMAX[n] | in | Array containing the maximum power for each value |
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| double | P[n][ldp] | out | Array containing all the powers of ~X~ |
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| int64_t | ldp | in | Leading dimension of array ~P~ |
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** Test :noexport:
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** Test
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#+begin_src c :tangle (eval c_test)
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#+begin_src c :tangle (eval c_test) :exports none :exports none
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/* Reference input data */
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char typ = 'G';
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@ -81,10 +81,7 @@ typedef struct qmckl_electron_struct {
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** Access functions
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Access to scalars copies the values at the passed address, and
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for array values a pointer to the array is returned.
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#+begin_src c :comments org :tangle (eval h_private_func)
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#+begin_src c :comments org :tangle (eval h_private_func) :exports none
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int64_t qmckl_get_electron_num (const qmckl_context context);
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int64_t qmckl_get_electron_up_num (const qmckl_context context);
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int64_t qmckl_get_electron_down_num (const qmckl_context context);
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@ -93,18 +90,21 @@ double* qmckl_get_electron_coord_new (const qmckl_context context);
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double* qmckl_get_electron_coord_old (const qmckl_context context);
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#+end_src
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When all the data relative to electrons have been set, the
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following function returns ~true~.
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#+begin_src c :comments org :tangle (eval h_func)
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bool qmckl_electron_provided (const qmckl_context context);
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#+end_src
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#+NAME:post
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#+begin_src c
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#+begin_src c :exports none
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if ( (ctx->electron.uninitialized & mask) != 0) {
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return NULL;
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}
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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int64_t qmckl_get_electron_num (const qmckl_context context) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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@ -209,7 +209,7 @@ qmckl_exit_code qmckl_set_electron_coord (qmckl_context context, const dou
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#+end_src
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#+NAME:pre2
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#+begin_src c
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#+begin_src c :exports none
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return QMCKL_NULL_CONTEXT;
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}
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@ -218,7 +218,7 @@ qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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#+end_src
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#+NAME:post2
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#+begin_src c
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#+begin_src c :exports none
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ctx->electron.uninitialized &= ~mask;
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ctx->electron.provided = (ctx->electron.uninitialized == 0);
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@ -258,9 +258,9 @@ return QMCKL_SUCCESS;
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#+end_src
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To set the number of electrons, we give the number of up-spin and
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down-spin electrons to the context.
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down-spin electrons to the context and we set the number of walkers.
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#+begin_src c :comments org :tangle (eval c) :noweb yes
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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qmckl_exit_code qmckl_set_electron_num(qmckl_context context,
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const int64_t up_num,
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const int64_t down_num) {
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@ -291,9 +291,7 @@ qmckl_exit_code qmckl_set_electron_num(qmckl_context context,
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#+end_src
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Then, we set the number of walkers:
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#+begin_src c :comments org :tangle (eval c) :noweb yes
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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qmckl_exit_code qmckl_set_electron_walk_num(qmckl_context context, const int64_t walk_num) {
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<<pre2>>
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@ -315,9 +313,10 @@ qmckl_exit_code qmckl_set_electron_walk_num(qmckl_context context, const int64_t
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The following function sets the electron coordinates of all the
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walkers. When this is done, the pointers to the old and new sets
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of coordinates are swapped, and the new coordinates are
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overwritten.
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overwritten. This can be done only when the data relative to
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electrons have been set.
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#+begin_src c :comments org :tangle (eval c) :noweb yes
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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qmckl_exit_code qmckl_set_electron_coord(qmckl_context context, const double* coord) {
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<<pre2>>
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