TREXIO I/O library

Local functions
- Open file
- Electron
Read everything
Test

The TREXIO library enables easy and efficient input/output of wave function parameters. In this section we provide high-level functions to prepare the context by reading the required data from a TREXIO file.

Local functions

Functions defined in this section are all local: they should not be exposed in the API. To identify them, we append an underscore to their name.

Open file

We first define a helper function to open a file by first trying to use the TEXT back end, and then the HDF5 back end. If both strategies fail, a NULL pointer is returned. This will allow to open only once the file and call multiple small functions to read groups of data by passing the trexio_t handle.

#ifdef HAVE_TREXIO
trexio_t* qmckl_trexio_open_(const char* file_name, qmckl_exit_code* rc)
{
*rc = QMCKL_SUCCESS;
trexio_t* file = NULL;

file = trexio_open(file_name, 'r', TREXIO_TEXT, rc);
if (file != NULL) return file;

file = trexio_open(file_name, 'r', TREXIO_HDF5, rc);
if (file != NULL) return file;
 
*rc = QMCKL_FAILURE;
return NULL;
}
#endif

Electron

In this section we read all the data into the electron data structure.

#ifdef HAVE_TREXIO
qmckl_exit_code
qmckl_trexio_read_electron_(qmckl_context context, trexio_t* const file) 
{
// Should not be possible by construction.
assert (context != (qmckl_context) 0);
assert (file != NULL);

int rcio = 0;

int64_t up_num = 0;
int64_t dn_num = 0;

rcio = trexio_read_electron_up_num_64(file, &up_num);
if (rcio != TREXIO_SUCCESS) {
 return qmckl_failwith( context,
                        QMCKL_FAILURE,
                        "trexio_read_electron_up_num",
                        trexio_string_of_error(rcio));
}

assert (up_num >= 0);

rcio = trexio_read_electron_dn_num_64(file, &dn_num);
if (rcio != TREXIO_SUCCESS) {
 return qmckl_failwith( context,
                        QMCKL_FAILURE,
                        "trexio_read_electron_dn_num",
                        trexio_string_of_error(rcio));
}

assert (dn_num >= 0);


qmckl_exit_code rc;
rc = qmckl_set_electron_num(context, up_num, dn_num);
return rc;
}
#endif

Read everything

qmckl_exit_code qmckl_trexio_read(const qmckl_context context, const char* file_name);

qmckl_exit_code
qmckl_trexio_read(const qmckl_context context, const char* file_name)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
  return false;
}

qmckl_exit_code rc;

#ifdef HAVE_TREXIO
trexio_t* file = qmckl_trexio_open_(file_name, &rc);
if (file == NULL) {
  trexio_close(file);
  return qmckl_failwith( context,
                         QMCKL_INVALID_ARG_2,
                         "qmckl_trexio_read",
                         trexio_string_of_error(rc));
}

assert (file != NULL);

rc = qmckl_trexio_read_electron_(context, file);
printf("%d %d\n", rc, QMCKL_SUCCESS);
if (rc != QMCKL_SUCCESS) {
  trexio_close(file);
  return qmckl_failwith( context,
                         QMCKL_FAILURE,
                         "qmckl_trexio_read",
                         "Error reading electron");
}

trexio_close(file);
file = NULL;
#else

rc = qmckl_failwith( context,
                     QMCKL_FAILURE,
                     "qmckl_trexio_read",
                     "QMCkl was not compiled without TREXIO");
#endif
return rc;
}

Test

#ifdef HAVE_TREXIO

qmckl_exit_code rc;
char fname[256];
char message[256];
rc = qmckl_trexio_read(context, "share/qmckl/test_data/chbrclf");
if (rc != QMCKL_SUCCESS) {
printf("%s\n", qmckl_string_of_error(rc));
qmckl_get_error(context, &rc, fname, message);
printf("%s\n", fname);
printf("%s\n", message);
}

assert ( rc == QMCKL_SUCCESS );

int64_t num;
rc = qmckl_get_electron_up_num(context, &num);
assert (num == chbrclf_elec_up_num);

rc = qmckl_get_electron_down_num(context, &num);
assert (num == chbrclf_elec_dn_num);

#endif

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