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Added AO Normalization in trexio read. #41
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@ -704,6 +704,42 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
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}
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#+end_src
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*** AO Normalization
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#+begin_src c :tangle (eval c)
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{
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = ao_num * sizeof(double);
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double* ao_normalization = (double*) qmckl_malloc(context, mem_info);
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if (ao_normalization == NULL) {
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return qmckl_failwith( context,
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QMCKL_ALLOCATION_FAILED,
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"qmckl_trexio_read_ao_normalization_X",
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NULL);
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}
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assert (ao_normalization != NULL);
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rcio = trexio_read_ao_normalization_64(file, ao_normalization);
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if (rcio != TREXIO_SUCCESS) {
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return qmckl_failwith( context,
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QMCKL_FAILURE,
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"trexio_read_ao_normalization",
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trexio_string_of_error(rcio));
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}
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rc = qmckl_set_ao_basis_ao_factor(context, ao_normalization);
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qmckl_free(context, ao_normalization);
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ao_normalization = NULL;
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if (rc != QMCKL_SUCCESS)
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return rc;
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}
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#+end_src
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#+begin_src c :tangle (eval c)
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@ -711,7 +747,6 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
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}
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#endif
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#+end_src
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** Molecular orbitals
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In this section we read the MO coefficients.
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