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TREXIO I/O library

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 _X to their name.

Users are not able to call directly these functions, so by construction the context can't be NULL, hence we can check this with an assert statement.

In the functions defined in this section, we use as local variables

  • rc: the return code for QMCkl functions
  • rcio: the return code for TREXIO functions.

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_X(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. We read the number of up-spin and down-spin electrons.

#ifdef HAVE_TREXIO
qmckl_exit_code
qmckl_trexio_read_electron_X(qmckl_context context, trexio_t* const file) 
{
assert (context != (qmckl_context) 0);
assert (file != NULL);

int rcio = 0;

int64_t up_num = 0L;
int64_t dn_num = 0L;

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 >= 0L);

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 >= 0L);


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

Nucleus

In this section we read the number of nuclei, the molecular geometry and nuclear charges.

#ifdef HAVE_TREXIO
qmckl_exit_code
qmckl_trexio_read_nucleus_X(qmckl_context context, trexio_t* const file) 
{
assert (context != (qmckl_context) 0);
assert (file != NULL);

qmckl_exit_code rc;
int rcio = 0;

Number of nuclei 

int64_t nucleus_num = 0L;

rcio = trexio_read_nucleus_num_64(file, &nucleus_num);
if (rcio != TREXIO_SUCCESS) {
 return qmckl_failwith( context,
                        QMCKL_FAILURE,
                        "trexio_read_nucleus_num",
                        trexio_string_of_error(rcio));
}

assert (nucleus_num > 0);
rc = qmckl_set_nucleus_num(context, nucleus_num);

if (rc != QMCKL_SUCCESS)
 return rc;

Nuclear charges 

{
 qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
 mem_info.size = nucleus_num * sizeof(double);

 double* nucl_charge = (double*) qmckl_malloc(context, mem_info);

 if (nucl_charge == NULL) {
   return qmckl_failwith( context,
                          QMCKL_ALLOCATION_FAILED,
                          "qmckl_trexio_read_nucleus_X",
                          NULL);
 }

 assert (nucl_charge != NULL);

 rcio = trexio_read_nucleus_charge_64(file, nucl_charge);
 if (rcio != TREXIO_SUCCESS) {
   return qmckl_failwith( context,
                          QMCKL_FAILURE,
                          "trexio_read_nucleus_charge",
                          trexio_string_of_error(rcio));
 }

 rc = qmckl_set_nucleus_charge(context, nucl_charge);

 qmckl_free(context, nucl_charge);
 nucl_charge = NULL;

 if (rc != QMCKL_SUCCESS) 
   return rc;
 
}

Nuclear coordinates

Now, we read the molecular geometry. It is stored in normal format in the TREXIO file ('N'), so it will be automatically transposed internally.

{
 qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
 mem_info.size = nucleus_num * 3 * sizeof(double);

 double* nucl_coord = (double*) qmckl_malloc(context, mem_info);

 if (nucl_coord == NULL) {
   return qmckl_failwith( context,
                          QMCKL_ALLOCATION_FAILED,
                          "qmckl_trexio_read_nucleus_X",
                          NULL);
 }

 assert (nucl_coord != NULL);

 rcio = trexio_read_nucleus_coord_64(file, nucl_coord);
 if (rcio != TREXIO_SUCCESS) {
   return qmckl_failwith( context,
                          QMCKL_FAILURE,
                          "trexio_read_nucleus_charge",
                          trexio_string_of_error(rcio));
 }

 rc = qmckl_set_nucleus_coord(context, 'N', nucl_coord);

 qmckl_free(context, nucl_coord);
 nucl_coord = NULL;

 if (rc != QMCKL_SUCCESS) {
   return rc;
 }
}
return QMCKL_SUCCESS;
}
#endif

Basis set and AOs

In this section we read the atomic basis set and atomic orbitals.

#ifdef HAVE_TREXIO
qmckl_exit_code
qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file) 
{
assert (context != (qmckl_context) 0);
assert (file != NULL);

qmckl_exit_code rc;
int rcio = 0;
int64_t nucleus_num = 0L;

rc = qmckl_get_nucleus_num(context, &nucleus_num);
if (rc != QMCKL_SUCCESS)
 return rc;

Basis set type 

#define MAX_STR_LEN 1024
char basis_type[MAX_STR_LEN];

rcio = trexio_read_basis_type(file, basis_type, MAX_STR_LEN);
if (rcio != TREXIO_SUCCESS) {
 return qmckl_failwith( context,
                        QMCKL_FAILURE,
                        "trexio_read_basis_type",
                        trexio_string_of_error(rcio));
}

if (basis_type[0] == 'G') {
 rc = qmckl_set_ao_basis_type(context, basis_type[0]);
} else {
 return qmckl_failwith( context,
                        QMCKL_FAILURE,
                        "trexio_read_basis_type",
                        "Invalid basis type");
}

if (rc != QMCKL_SUCCESS)
 return rc;

Number of shells 

int64_t shell_num = 0L;

rcio = trexio_read_basis_num_64(file, &shell_num);
if (rcio != TREXIO_SUCCESS) {
 return qmckl_failwith( context,
                        QMCKL_FAILURE,
                        "trexio_read_basis_shell_num",
                        trexio_string_of_error(rcio));
}

assert (shell_num > 0);
rc = qmckl_set_ao_basis_shell_num(context, shell_num);

if (rc != QMCKL_SUCCESS)
 return rc;

Number of primitives 

int64_t prim_num = 0L;

rcio = trexio_read_basis_prim_num_64(file, &prim_num);
if (rcio != TREXIO_SUCCESS) {
 return qmckl_failwith( context,
                        QMCKL_FAILURE,
                        "trexio_read_basis_prim_num",
                        trexio_string_of_error(rcio));
}

assert (prim_num > 0);
rc = qmckl_set_ao_basis_prim_num(context, prim_num);

if (rc != QMCKL_SUCCESS)
 return rc;

Number of atomic orbitals 

int64_t ao_num = 0LL;

rcio = trexio_read_ao_num_64(file, &ao_num);
if (rcio != TREXIO_SUCCESS) {
 return qmckl_failwith( context,
                        QMCKL_FAILURE,
                        "trexio_read_ao_num",
                        trexio_string_of_error(rcio));
}

assert (ao_num > 0);
rc = qmckl_set_ao_basis_ao_num(context, ao_num);

if (rc != QMCKL_SUCCESS)
 return rc;

Nucleus_index array 

{
 qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
 mem_info.size = nucleus_num * sizeof(int64_t);

 int64_t* nucleus_index = (int64_t*) qmckl_malloc(context, mem_info);

 if (nucleus_index == NULL) {
   return qmckl_failwith( context,
                          QMCKL_ALLOCATION_FAILED,
                          "qmckl_trexio_read_basis_nucleus_index_X",
                          NULL);
 }

 assert (nucleus_index != NULL);

 rcio = trexio_read_basis_nucleus_index_64(file, nucleus_index);
 if (rcio != TREXIO_SUCCESS) {
   return qmckl_failwith( context,
                          QMCKL_FAILURE,
                          "trexio_read_basis_nucleus_index",
                          trexio_string_of_error(rcio));
 }

 rc = qmckl_set_ao_basis_nucleus_index(context, nucleus_index);

 qmckl_free(context, nucleus_index);
 nucleus_index = NULL;

 if (rc != QMCKL_SUCCESS) 
   return rc;
}

Number of shells per nucleus 

{
 qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
 mem_info.size = nucleus_num * sizeof(int64_t);

 int64_t* nucleus_shell_num = (int64_t*) qmckl_malloc(context, mem_info);

 if (nucleus_shell_num == NULL) {
   return qmckl_failwith( context,
                          QMCKL_ALLOCATION_FAILED,
                          "qmckl_trexio_read_basis_nucleus_shell_num_X",
                          NULL);
 }

 assert (nucleus_shell_num != NULL);

 rcio = trexio_read_basis_nucleus_shell_num_64(file, nucleus_shell_num);
 if (rcio != TREXIO_SUCCESS) {
   return qmckl_failwith( context,
                          QMCKL_FAILURE,
                          "trexio_read_basis_nucleus_shell_num",
                          trexio_string_of_error(rcio));
 }

 rc = qmckl_set_ao_basis_nucleus_shell_num(context, nucleus_shell_num);

 qmckl_free(context, nucleus_shell_num);
 nucleus_shell_num = NULL;

 if (rc != QMCKL_SUCCESS) 
   return rc;
}

Angular momentum 

{
 qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
 mem_info.size = shell_num * sizeof(int32_t);

 int32_t* shell_ang_mom = (int32_t*) qmckl_malloc(context, mem_info);

 if (shell_ang_mom == NULL) {
   return qmckl_failwith( context,
                          QMCKL_ALLOCATION_FAILED,
                          "qmckl_trexio_read_basis_shell_ang_mom_X",
                          NULL);
 }

 assert (shell_ang_mom != NULL);

 rcio = trexio_read_basis_shell_ang_mom_32(file, shell_ang_mom);
 if (rcio != TREXIO_SUCCESS) {
   return qmckl_failwith( context,
                          QMCKL_FAILURE,
                          "trexio_read_basis_shell_ang_mom",
                          trexio_string_of_error(rcio));
 }

 rc = qmckl_set_ao_basis_shell_ang_mom(context, shell_ang_mom);

 qmckl_free(context, shell_ang_mom);
 shell_ang_mom = NULL;

 if (rc != QMCKL_SUCCESS) 
   return rc;
}

Number of primitives per shell 

{
 qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
 mem_info.size = shell_num * sizeof(int64_t);

 int64_t* shell_prim_num = (int64_t*) qmckl_malloc(context, mem_info);

 if (shell_prim_num == NULL) {
   return qmckl_failwith( context,
                          QMCKL_ALLOCATION_FAILED,
                          "qmckl_trexio_read_basis_shell_prim_num_X",
                          NULL);
 }

 assert (shell_prim_num != NULL);

 rcio = trexio_read_basis_shell_prim_num_64(file, shell_prim_num);
 if (rcio != TREXIO_SUCCESS) {
   return qmckl_failwith( context,
                          QMCKL_FAILURE,
                          "trexio_read_basis_shell_prim_num",
                          trexio_string_of_error(rcio));
 }

 rc = qmckl_set_ao_basis_shell_prim_num(context, shell_prim_num);

 qmckl_free(context, shell_prim_num);
 shell_prim_num = NULL;

 if (rc != QMCKL_SUCCESS) 
   return rc;
}

Indices of the primitives 

{
 qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
 mem_info.size = shell_num * sizeof(int64_t);

 int64_t* shell_prim_index = (int64_t*) qmckl_malloc(context, mem_info);

 if (shell_prim_index == NULL) {
   return qmckl_failwith( context,
                          QMCKL_ALLOCATION_FAILED,
                          "qmckl_trexio_read_basis_shell_prim_index_X",
                          NULL);
 }

 assert (shell_prim_index != NULL);

 rcio = trexio_read_basis_shell_prim_index_64(file, shell_prim_index);
 if (rcio != TREXIO_SUCCESS) {
   return qmckl_failwith( context,
                          QMCKL_FAILURE,
                          "trexio_read_basis_shell_prim_index",
                          trexio_string_of_error(rcio));
 }

 rc = qmckl_set_ao_basis_shell_prim_index(context, shell_prim_index);

 qmckl_free(context, shell_prim_index);
 shell_prim_index = NULL;

 if (rc != QMCKL_SUCCESS) 
   return rc;
}

Normalization of the shells 

{
 qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
 mem_info.size = shell_num * sizeof(double);

 double* shell_factor = (double*) qmckl_malloc(context, mem_info);

 if (shell_factor == NULL) {
   return qmckl_failwith( context,
                          QMCKL_ALLOCATION_FAILED,
                          "qmckl_trexio_read_basis_shell_factor_X",
                          NULL);
 }

 assert (shell_factor != NULL);

 rcio = trexio_read_basis_shell_factor_64(file, shell_factor);
 if (rcio != TREXIO_SUCCESS) {
   return qmckl_failwith( context,
                          QMCKL_FAILURE,
                          "trexio_read_basis_shell_factor",
                          trexio_string_of_error(rcio));
 }

 rc = qmckl_set_ao_basis_shell_factor(context, shell_factor);

 qmckl_free(context, shell_factor);
 shell_factor = NULL;

 if (rc != QMCKL_SUCCESS) 
   return rc;
}

Exponents 

{
 qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
 mem_info.size = prim_num * sizeof(double);

 double* exponent = (double*) qmckl_malloc(context, mem_info);

 if (exponent == NULL) {
   return qmckl_failwith( context,
                          QMCKL_ALLOCATION_FAILED,
                          "qmckl_trexio_read_basis_exponent_X",
                          NULL);
 }

 assert (exponent != NULL);

 rcio = trexio_read_basis_exponent_64(file, exponent);
 if (rcio != TREXIO_SUCCESS) {
   return qmckl_failwith( context,
                          QMCKL_FAILURE,
                          "trexio_read_basis_exponent",
                          trexio_string_of_error(rcio));
 }

 rc = qmckl_set_ao_basis_exponent(context, exponent);

 qmckl_free(context, exponent);
 exponent = NULL;

 if (rc != QMCKL_SUCCESS) 
   return rc;
}

Coefficients 

{
 qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
 mem_info.size = prim_num * sizeof(double);

 double* coefficient = (double*) qmckl_malloc(context, mem_info);

 if (coefficient == NULL) {
   return qmckl_failwith( context,
                          QMCKL_ALLOCATION_FAILED,
                          "qmckl_trexio_read_basis_coefficient_X",
                          NULL);
 }

 assert (coefficient != NULL);

 rcio = trexio_read_basis_coefficient_64(file, coefficient);
 if (rcio != TREXIO_SUCCESS) {
   return qmckl_failwith( context,
                          QMCKL_FAILURE,
                          "trexio_read_basis_coefficient",
                          trexio_string_of_error(rcio));
 }

 rc = qmckl_set_ao_basis_coefficient(context, coefficient);

 qmckl_free(context, coefficient);
 coefficient = NULL;

 if (rc != QMCKL_SUCCESS) 
   return rc;
}

Normalization of the primitivies 

{
 qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
 mem_info.size = prim_num * sizeof(double);

 double* prim_factor = (double*) qmckl_malloc(context, mem_info);

 if (prim_factor == NULL) {
   return qmckl_failwith( context,
                          QMCKL_ALLOCATION_FAILED,
                          "qmckl_trexio_read_basis_prim_factor_X",
                          NULL);
 }

 assert (prim_factor != NULL);

 rcio = trexio_read_basis_prim_factor_64(file, prim_factor);
 if (rcio != TREXIO_SUCCESS) {
   return qmckl_failwith( context,
                          QMCKL_FAILURE,
                          "trexio_read_basis_prim_factor",
                          trexio_string_of_error(rcio));
 }

 rc = qmckl_set_ao_basis_prim_factor(context, prim_factor);

 qmckl_free(context, prim_factor);
 prim_factor = NULL;

 if (rc != QMCKL_SUCCESS) 
   return rc;
}
return QMCKL_SUCCESS;
}
#endif

Molecular orbitals

In this section we read the MO coefficients.

#ifdef HAVE_TREXIO
qmckl_exit_code
qmckl_trexio_read_mo_X(qmckl_context context, trexio_t* const file) 
{
assert (context != (qmckl_context) 0);
assert (file != NULL);

qmckl_exit_code rc;
int rcio = 0;
int64_t ao_num = 0L;

rc = qmckl_get_ao_basis_ao_num(context, &ao_num);
if (rc != QMCKL_SUCCESS)
 return rc;

Number of MOs 

int64_t mo_num = 0L;

rcio = trexio_read_mo_num_64(file, &mo_num);
if (rcio != TREXIO_SUCCESS) {
 return qmckl_failwith( context,
                        QMCKL_FAILURE,
                        "trexio_read_mo_num",
                        trexio_string_of_error(rcio));
}

assert (mo_num > 0);
rc = qmckl_set_mo_basis_mo_num(context, mo_num);

if (rc != QMCKL_SUCCESS)
 return rc;

MO coefficients 

{
 qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
 mem_info.size = ao_num * mo_num * sizeof(double);

 double* mo_coef = (double*) qmckl_malloc(context, mem_info);

 if (mo_coef == NULL) {
   return qmckl_failwith( context,
                          QMCKL_ALLOCATION_FAILED,
                          "qmckl_trexio_read_mo_X",
                          NULL);
 }

 assert (mo_coef != NULL);

 rcio = trexio_read_mo_coefficient_64(file, mo_coef);
 if (rcio != TREXIO_SUCCESS) {
   return qmckl_failwith( context,
                          QMCKL_FAILURE,
                          "trexio_read_mo_coefficient",
                          trexio_string_of_error(rcio));
 }

 rc = qmckl_set_mo_basis_coefficient(context, mo_coef);

 qmckl_free(context, mo_coef);
 mo_coef = NULL;

 if (rc != QMCKL_SUCCESS) 
   return rc;
 
}
return QMCKL_SUCCESS;
}
#endif

TODO ECP

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_X(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_X(context, file);
if (rc != QMCKL_SUCCESS) {
  trexio_close(file);
  return qmckl_failwith( context,
                         QMCKL_FAILURE,
                         "qmckl_trexio_read",
                         "Error reading electron");
}

rc = qmckl_trexio_read_nucleus_X(context, file);
if (rc != QMCKL_SUCCESS) {
  trexio_close(file);
  return qmckl_failwith( context,
                         QMCKL_FAILURE,
                         "qmckl_trexio_read",
                         "Error reading nucleus");
}

rc = qmckl_trexio_read_ao_X(context, file);
if (rc != QMCKL_SUCCESS) {
  trexio_close(file);
  return qmckl_failwith( context,
                         QMCKL_FAILURE,
                         "qmckl_trexio_read",
                         "Error reading AOs");
}

rc = qmckl_trexio_read_mo_X(context, file);
if (rc != QMCKL_SUCCESS) {
  trexio_close(file);
  return qmckl_failwith( context,
                         QMCKL_FAILURE,
                         "qmckl_trexio_read",
                         "Error reading MOs");
}

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];

if (getenv("QMCKL_TESTDIR") == NULL) {
  fprintf(stderr, "QMCKL_TESTDIR not set\n");
  exit(2);
}

strncpy(fname, getenv("QMCKL_TESTDIR"),255);
strncat(fname, "/chbrclf", 255);

rc = qmckl_trexio_read(context, fname);

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 );

Electrons 

printf("Electrons\n");
int64_t up_num, dn_num;
rc = qmckl_get_electron_up_num(context, &up_num);
assert (rc == QMCKL_SUCCESS);
assert (up_num == chbrclf_elec_up_num);

rc = qmckl_get_electron_down_num(context, &dn_num);
assert (rc == QMCKL_SUCCESS);
assert (dn_num == chbrclf_elec_dn_num);

Nuclei 

printf("Nuclei\n");

int64_t nucl_num;
rc = qmckl_get_nucleus_num(context, &nucl_num);
assert (rc == QMCKL_SUCCESS);
assert (nucl_num == chbrclf_nucl_num);

printf("Nuclear charges\n");
double * charge = (double*) malloc (nucl_num * sizeof(double));
rc = qmckl_get_nucleus_charge(context, charge);
assert (rc == QMCKL_SUCCESS);
for (int i=0 ; i<nucl_num ; i++) {
assert (charge[i] == chbrclf_charge[i]);
}
free(charge);
charge = NULL;

printf("Nuclear coordinates\n");
double * coord  = (double*) malloc (nucl_num * 3 * sizeof(double));
rc = qmckl_get_nucleus_coord(context, 'T', coord);
assert (rc == QMCKL_SUCCESS);
int k=0;
for (int j=0 ; j<3 ; ++j) {
for (int i=0 ; i<nucl_num ; ++i) {
//    printf("%f  %f\n", coord[k], chbrclf_nucl_coord[j][i]);
  assert (coord[k] == chbrclf_nucl_coord[j][i]);
  ++k;
}
}
free(coord);
coord = NULL;

Atomic basis 

printf("Atomic basis\n");

char basis_type;
rc = qmckl_get_ao_basis_type(context, &basis_type);
assert (basis_type == 'G');

int64_t shell_num;
rc = qmckl_get_ao_basis_shell_num(context, &shell_num);
assert (shell_num == chbrclf_shell_num);

int64_t prim_num;
rc = qmckl_get_ao_basis_prim_num(context, &prim_num);
assert (prim_num == chbrclf_prim_num);

int64_t ao_num;
rc = qmckl_get_ao_basis_ao_num(context, &ao_num);
assert (ao_num == chbrclf_ao_num);

int64_t* nucleus_index = (int64_t*) malloc (nucl_num * sizeof(int64_t));
rc = qmckl_get_ao_basis_nucleus_index(context, nucleus_index, nucl_num);
assert (rc == QMCKL_SUCCESS);
for (int i=0 ; i<nucl_num ; i++) {
assert (nucleus_index[i] == chbrclf_basis_nucleus_index[i]);
}
free(nucleus_index);
nucleus_index = NULL;

int64_t* nucleus_shell_num  = (int64_t*) malloc (nucl_num * sizeof(int64_t));
rc = qmckl_get_ao_basis_nucleus_shell_num(context, nucleus_shell_num, nucl_num);
assert (rc == QMCKL_SUCCESS);
for (int i=0 ; i<nucl_num ; i++) {
assert (nucleus_shell_num[i] == chbrclf_basis_nucleus_shell_num[i]);
}
free(nucleus_shell_num);
nucleus_shell_num = NULL;

int32_t* shell_ang_mom  = (int32_t*) malloc (shell_num * sizeof(int32_t));
rc = qmckl_get_ao_basis_shell_ang_mom(context, shell_ang_mom, shell_num);
assert (rc == QMCKL_SUCCESS);
for (int i=0 ; i<shell_num ; i++) {
assert (shell_ang_mom[i] == chbrclf_basis_shell_ang_mom[i]);
}
free(shell_ang_mom);
shell_ang_mom = NULL;

int64_t* shell_prim_num  = (int64_t*) malloc (shell_num * sizeof(int64_t));
rc = qmckl_get_ao_basis_shell_prim_num(context, shell_prim_num, shell_num);
assert (rc == QMCKL_SUCCESS);
for (int i=0 ; i<shell_num ; i++) {
assert (shell_prim_num[i] == chbrclf_basis_shell_prim_num[i]);
}
free(shell_prim_num);
shell_prim_num = NULL;

int64_t* shell_prim_index  = (int64_t*) malloc (shell_num * sizeof(int64_t));
rc = qmckl_get_ao_basis_shell_prim_index(context, shell_prim_index, shell_num);
assert (rc == QMCKL_SUCCESS);
for (int i=0 ; i<shell_num ; i++) {
assert (shell_prim_index[i] == chbrclf_basis_shell_prim_index[i]);
}
free(shell_prim_index);
shell_prim_index = NULL;

double* shell_factor = (double*) malloc (shell_num * sizeof(double));
rc = qmckl_get_ao_basis_shell_factor(context, shell_factor, shell_num);
assert (rc == QMCKL_SUCCESS);
for (int i=0 ; i<shell_num ; i++) {
assert (fabs(shell_factor[i] - chbrclf_basis_shell_factor[i]) < 1.e-6);
}
free(shell_factor);
shell_factor = NULL;

double* exponent = (double*) malloc (prim_num * sizeof(double));
rc = qmckl_get_ao_basis_exponent(context, exponent, prim_num);
assert (rc == QMCKL_SUCCESS);
for (int i=0 ; i<prim_num ; i++) {
assert (fabs((exponent[i] - chbrclf_basis_exponent[i])/chbrclf_basis_exponent[i]) < 1.e-7);
}
free(exponent);
exponent = NULL;

double* coefficient = (double*) malloc (prim_num * sizeof(double));
rc = qmckl_get_ao_basis_coefficient(context, coefficient, prim_num);
assert (rc == QMCKL_SUCCESS);
for (int i=0 ; i<prim_num ; i++) {
assert (fabs((coefficient[i] - chbrclf_basis_coefficient[i])/chbrclf_basis_coefficient[i]) < 1.e-7);
}
free(coefficient);
coefficient = NULL;

double* prim_factor = (double*) malloc (prim_num * sizeof(double));
rc = qmckl_get_ao_basis_prim_factor(context, prim_factor, prim_num);
assert (rc == QMCKL_SUCCESS);
for (int i=0 ; i<prim_num ; i++) {
assert (fabs((prim_factor[i] - chbrclf_basis_prim_factor[i])/chbrclf_basis_prim_factor[i]) < 1.e-7);
}
free(prim_factor);
prim_factor = NULL;

#endif

MO Basis 

printf("MOs\n");

int64_t mo_num;
rc = qmckl_get_mo_basis_mo_num(context, &mo_num);
assert (rc == QMCKL_SUCCESS);
assert (mo_num == chbrclf_mo_num);

printf("MO coefs\n");
double * mo_coef = (double*) malloc (ao_num * mo_num * sizeof(double));
rc = qmckl_get_mo_basis_coefficient(context, mo_coef, mo_num*ao_num);
assert (rc == QMCKL_SUCCESS);
for (int i=0 ; i<ao_num * mo_num ; i++) {
assert (mo_coef[i] == chbrclf_mo_coef[i]);
}
free(mo_coef);
charge = NULL;