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Work on Jastrow
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0c9a50a681
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@ -350,7 +350,7 @@ qmckl_exit_code qmckl_init_jastrow(qmckl_context context) {
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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ctx->jastrow.uninitialized = (1 << 6) - 1;
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ctx->jastrow.uninitialized = (1 << 5) - 1;
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/* Default values */
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@ -634,7 +634,6 @@ qmckl_exit_code qmckl_set_jastrow_type_nucl_vector (qmckl_context context, con
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qmckl_exit_code qmckl_set_jastrow_aord_vector (qmckl_context context, const double * aord_vector);
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qmckl_exit_code qmckl_set_jastrow_bord_vector (qmckl_context context, const double * bord_vector);
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qmckl_exit_code qmckl_set_jastrow_cord_vector (qmckl_context context, const double * cord_vector);
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qmckl_exit_code qmckl_set_jastrow_dependencies (qmckl_context context);
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#+end_src
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#+NAME:pre2
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@ -651,8 +650,8 @@ qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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ctx->jastrow.uninitialized &= ~mask;
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ctx->jastrow.provided = (ctx->jastrow.uninitialized == 0);
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if (ctx->jastrow.provided) {
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//qmckl_exit_code rc_ = qmckl_set_jastrow_dependencies(context);
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//if (rc_ != QMCKL_SUCCESS) return rc_;
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qmckl_exit_code rc_ = qmckl_finalize_jastrow(context);
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if (rc_ != QMCKL_SUCCESS) return rc_;
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}
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return QMCKL_SUCCESS;
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@ -919,30 +918,6 @@ qmckl_exit_code qmckl_set_jastrow_cord_vector(qmckl_context context, double cons
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<<post2>>
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}
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qmckl_exit_code qmckl_set_jastrow_dependencies(qmckl_context context) {
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<<pre2>>
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/* Check for electron data */
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if (!(ctx->electron.provided)) {
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return qmckl_failwith( context,
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QMCKL_NOT_PROVIDED,
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"qmckl_provide_ee_distance",
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NULL);
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}
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/* Check for nucleus data */
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if (!(ctx->nucleus.provided)) {
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return qmckl_failwith( context,
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QMCKL_NOT_PROVIDED,
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"qmckl_provide_en_distance",
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NULL);
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}
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int32_t mask = 1 << 6;
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<<post2>>
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}
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#+end_src
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When the required information is completely entered, other data structures are
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@ -989,13 +964,9 @@ qmckl_exit_code qmckl_finalize_jastrow(qmckl_context context) {
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NULL);
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}
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qmckl_exit_code rc = QMCKL_FAILURE;
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qmckl_exit_code rc = QMCKL_SUCCESS;
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return rc;
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/* ----------------------------------- */
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/* Start calculation of data */
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/* ----------------------------------- */
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}
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#+end_src
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@ -1427,8 +1398,6 @@ rc = qmckl_set_jastrow_bord_vector(context, bord_vector);
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assert(rc == QMCKL_SUCCESS);
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rc = qmckl_set_jastrow_cord_vector(context, cord_vector);
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assert(rc == QMCKL_SUCCESS);
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rc = qmckl_set_jastrow_dependencies(context);
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assert(rc == QMCKL_SUCCESS);
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/* Check if Jastrow is properly initialized */
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assert(qmckl_jastrow_provided(context));
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@ -9,3 +9,4 @@ len_metadata_description 0
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metadata_description
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metadata_code
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metadata_author
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metadata_unsafe_isSet 0
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