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Check values of type_nucl in Jastrow
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@ -143,7 +143,7 @@ int main() {
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| ~bord_num~ | ~int64_t~ | The number of b coeffecients |
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| ~cord_num~ | ~int64_t~ | The number of c coeffecients |
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| ~type_nucl_num~ | ~int64_t~ | Number of Nuclei types |
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| ~type_nucl_vector~ | ~int64_t[nucl_num]~ | IDs of types of Nuclei |
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| ~type_nucl_vector~ | ~int64_t[nucl_num]~ | IDs of types of Nuclei. These use 0-based indexing as in C. |
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| ~a_vector~ | ~double[aord_num + 1][type_nucl_num]~ | a polynomial coefficients |
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| ~b_vector~ | ~double[bord_num + 1]~ | b polynomial coefficients |
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| ~c_vector~ | ~double[dim_c_vector][type_nucl_num]~ | c polynomial coefficients |
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@ -578,6 +578,19 @@ qmckl_set_jastrow_champ_type_nucl_vector(qmckl_context context,
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"type_nucl_vector = NULL");
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}
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for (int i=0 ; i<nucl_num ; ++i) {
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if (type_nucl_vector[i] < 0) {
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return qmckl_failwith( context, QMCKL_INVALID_ARG_2,
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"qmckl_set_type_nucl_vector",
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"Inconsistent values of type_nucl_vector (<0)" );
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}
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if (type_nucl_vector[i] >= type_nucl_num) {
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return qmckl_failwith( context, QMCKL_INVALID_ARG_2,
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"qmckl_set_type_nucl_vector",
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"Inconsistent values of type_nucl_vector (>=nucl_num). Values should use 0-based indexing as in C." );
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}
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}
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if (ctx->jastrow_champ.type_nucl_vector != NULL) {
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qmckl_exit_code rc = qmckl_free(context, ctx->jastrow_champ.type_nucl_vector);
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if (rc != QMCKL_SUCCESS) {
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