qmckl/org/qmckl_trexio.org

TREXIO I/O library

• Local functions
  • Open file
  • Electron
  • Nucleus
    • Number of nuclei
    • Nuclear charges
    • Nuclear coordinates
  • Basis set and AOs
    • Basis set type
    • Number of shells
    • Number of primitives
    • Number of atomic orbitals
    • Nucleus_index array
    • Number of shells per nucleus
    • Angular momentum
    • Number of primitives per shell
    • Indices of the primitives
    • Normalization of the shells
    • Exponents
    • Coefficients
    • Normalization of the primitivies
    • AO Normalization
  • Molecular orbitals
    • Number of MOs
    • MO coefficients
  • ECP
• Read everything
• Test
  • Electrons
  • Nuclei
  • Atomic basis
  • MO Basis

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;
/* TODO
 return qmckl_failwith( context,
                        QMCKL_FAILURE,
                        "trexio_read_electron_up_num",
                        trexio_string_of_error(rcio));
                        */
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_safe_nucleus_charge_64(file, nucl_charge, nucleus_num);
 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, nucleus_num);

 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_safe_nucleus_coord_64(file, nucl_coord, 3*nucleus_num);
 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, 3*nucleus_num);

 qmckl_free(context, nucl_coord);
 nucl_coord = NULL;

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

assert ( qmckl_nucleus_provided(context) );
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_shell_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;

 /* Allocate array for data */
 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);

 /* Allocate temporary array */
 mem_info.size = shell_num * sizeof(int64_t);
 int64_t* tmp_array = (int64_t*) qmckl_malloc(context, mem_info);

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

 assert (tmp_array != NULL);

 /* Read in the temporary array */
 rcio = trexio_read_safe_basis_nucleus_index_64(file, tmp_array, shell_num);
 if (rcio != TREXIO_SUCCESS) {
   qmckl_free(context, tmp_array);
   tmp_array = NULL;
   qmckl_free(context, nucleus_index);
   nucleus_index = NULL;
   return qmckl_failwith( context,
                          QMCKL_FAILURE,
                          "trexio_read_basis_nucleus_index",
                          trexio_string_of_error(rcio));
 }

 /* Reformat data */
 for (int i=shell_num-1 ; i>=0 ; --i) {
   const int k = tmp_array[i];
   if (k < 0 || k >= nucleus_num) {
     qmckl_free(context, tmp_array);
     tmp_array = NULL;
     qmckl_free(context, nucleus_index);
     nucleus_index = NULL;
     return qmckl_failwith( context,
                             QMCKL_FAILURE,
                             "trexio_read_basis_nucleus_index",
                             "Irrelevant data in TREXIO file");
   }
   nucleus_index[k] = i;
 }

 qmckl_free(context, tmp_array);
 tmp_array = NULL;

 /* Store data */
 rc = qmckl_set_ao_basis_nucleus_index(context, nucleus_index, shell_num);

 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;

 /* Allocate array for data */
 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);

 /* Allocate temporary array */
 mem_info.size = shell_num * sizeof(int64_t);
 int64_t* tmp_array = (int64_t*) qmckl_malloc(context, mem_info);

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

 assert (tmp_array != NULL);


 /* Read in the temporary array */
 rcio = trexio_read_safe_basis_nucleus_index_64(file, tmp_array, shell_num);
 if (rcio != TREXIO_SUCCESS) {
   qmckl_free(context, tmp_array);
   tmp_array = NULL;
   qmckl_free(context, nucleus_shell_num);
   nucleus_shell_num = NULL;
   return qmckl_failwith( context,
                          QMCKL_FAILURE,
                          "trexio_read_basis_nucleus_shell_num",
                          trexio_string_of_error(rcio));
 }

 /* Reformat data */
 for (int i=0 ; i<nucleus_num ; ++i) {
   nucleus_shell_num[i] = 0;
 }
 
 for (int i=0 ; i<shell_num ; ++i) {
   const int k = tmp_array[i];
   if (k < 0 || k >= nucleus_num) {
     qmckl_free(context, tmp_array);
     tmp_array = NULL;
     qmckl_free(context, nucleus_shell_num);
     nucleus_shell_num = NULL;
     return qmckl_failwith( context,
                            QMCKL_FAILURE,
                            "trexio_read_basis_nucleus_shell_num",
                            "Irrelevant data in TREXIO file");
   }
   nucleus_shell_num[k] += 1;
 }

 qmckl_free(context, tmp_array);
 tmp_array = NULL;

 /* Store data */
 rc = qmckl_set_ao_basis_nucleus_shell_num(context, nucleus_shell_num, 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;

 /* Allocate array for data */
 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);

 /* Read data */
 rcio = trexio_read_safe_basis_shell_ang_mom_32(file, shell_ang_mom, shell_num);
 if (rcio != TREXIO_SUCCESS) {
   qmckl_free(context, shell_ang_mom);
   shell_ang_mom = NULL;
   return qmckl_failwith( context,
                          QMCKL_FAILURE,
                          "trexio_read_basis_shell_ang_mom",
                          trexio_string_of_error(rcio));
 }

 /* Store data */
 rc = qmckl_set_ao_basis_shell_ang_mom(context, shell_ang_mom, shell_num);

 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;

 /* Allocate array for data */
 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);

 /* Allocate temporary array */
 mem_info.size = prim_num * sizeof(int64_t);

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

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

 assert (tmp_array != NULL);

 /* Read data */
 rcio = trexio_read_safe_basis_shell_index_64 (file, tmp_array, prim_num);
 if (rcio != TREXIO_SUCCESS) {
   qmckl_free(context, shell_prim_num);
   shell_prim_num = NULL;
   qmckl_free(context, tmp_array);
   tmp_array = NULL;
   return qmckl_failwith( context,
                          QMCKL_FAILURE,
                          "trexio_read_basis_shell_prim_num",
                          trexio_string_of_error(rcio));
 }

 /* Reformat data */
 for (int i=0 ; i<shell_num ; ++i) {
   shell_prim_num[i] = 0;
 }
 
 for (int i=0 ; i<prim_num ; ++i) {
   const int k = tmp_array[i];
   if (k < 0 || k >= shell_num) {
     qmckl_free(context, tmp_array);
     qmckl_free(context, shell_prim_num);
     return qmckl_failwith( context,
                             QMCKL_FAILURE,
                             "trexio_read_basis_shell_prim_num",
                             "Irrelevant data in TREXIO file");
   }
   shell_prim_num[k] += 1;
 }

 qmckl_free(context, tmp_array);
 tmp_array = NULL;

 /* Store data */
 rc = qmckl_set_ao_basis_shell_prim_num(context, shell_prim_num, shell_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;

 /* Allocate array for data */
 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);

 /* Allocate temporary array */
 mem_info.size = prim_num * sizeof(int64_t);

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

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

 assert (tmp_array != NULL);

 /* Read data */
 rcio = trexio_read_safe_basis_shell_index_64(file, tmp_array, prim_num);
 if (rcio != TREXIO_SUCCESS) {
   qmckl_free(context, shell_prim_index);
   shell_prim_index = NULL;
   qmckl_free(context, tmp_array);
   tmp_array = NULL;
   return qmckl_failwith( context,
                          QMCKL_FAILURE,
                          "trexio_read_basis_shell_prim_index",
                          trexio_string_of_error(rcio));
 }

 /* Reformat data */
 for (int i=prim_num-1 ; i>=0 ; --i) {
   const int k = tmp_array[i];
   if (k < 0 || k >= shell_num) {
     qmckl_free(context, tmp_array);
     tmp_array = NULL;
     qmckl_free(context, shell_prim_index);
     shell_prim_index = NULL;
     return qmckl_failwith( context,
                            QMCKL_FAILURE,
                            "trexio_read_basis_shell_prim_index",
                            "Irrelevant data in TREXIO file");
   }
   shell_prim_index[k] = i;
 }

 qmckl_free(context, tmp_array);
 tmp_array = NULL;

 /* Store data */
 rc = qmckl_set_ao_basis_shell_prim_index(context, shell_prim_index, shell_num);

 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;

 /* Allocate array for data */
 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);

 /* Read data */
 rcio = trexio_read_safe_basis_shell_factor_64(file, shell_factor, shell_num);
 if (rcio != TREXIO_SUCCESS) {
   qmckl_free(context, shell_factor);
   shell_factor = NULL;
   return qmckl_failwith( context,
                          QMCKL_FAILURE,
                          "trexio_read_basis_shell_factor",
                          trexio_string_of_error(rcio));
 }

 /* Store data */
 rc = qmckl_set_ao_basis_shell_factor(context, shell_factor, shell_num);

 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;

 /* Allocate array for data */
 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);

 /* Read data */
 rcio = trexio_read_safe_basis_exponent_64(file, exponent, prim_num);
 if (rcio != TREXIO_SUCCESS) {
   qmckl_free(context, exponent);
   exponent = NULL;
   return qmckl_failwith( context,
                          QMCKL_FAILURE,
                          "trexio_read_basis_exponent",
                          trexio_string_of_error(rcio));
 }

 /* Store data */
 rc = qmckl_set_ao_basis_exponent(context, exponent, prim_num);

 qmckl_free(context, exponent);
 exponent = NULL;

 if (rc != QMCKL_SUCCESS)
   return rc;
}

Coefficients

{
 qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;

 /* Allocate array for data */
 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);

 /* Read data */
 rcio = trexio_read_safe_basis_coefficient_64(file, coefficient, prim_num);
 if (rcio != TREXIO_SUCCESS) {
   qmckl_free(context, coefficient);
   coefficient = NULL;
   return qmckl_failwith( context,
                          QMCKL_FAILURE,
                          "trexio_read_basis_coefficient",
                          trexio_string_of_error(rcio));
 }

 /* Store data */
 rc = qmckl_set_ao_basis_coefficient(context, coefficient, prim_num);

 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;

 /* Allocate array for data */
 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);

 /* Read data */
 rcio = trexio_read_safe_basis_prim_factor_64(file, prim_factor, prim_num);
 if (rcio != TREXIO_SUCCESS) {
   qmckl_free(context, prim_factor);
   prim_factor = NULL;
   return qmckl_failwith( context,
                          QMCKL_FAILURE,
                          "trexio_read_basis_prim_factor",
                          trexio_string_of_error(rcio));
 }

 /* Read data */
 rc = qmckl_set_ao_basis_prim_factor(context, prim_factor, prim_num);

 qmckl_free(context, prim_factor);
 prim_factor = NULL;

 if (rc != QMCKL_SUCCESS)
   return rc;
}

AO Normalization

{
 qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;

 /* Allocate array for data */
 mem_info.size = ao_num * sizeof(double);

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

 if (ao_normalization == NULL) {
   return qmckl_failwith( context,
                          QMCKL_ALLOCATION_FAILED,
                          "qmckl_trexio_read_ao_normalization_X",
                          NULL);
 }

 assert (ao_normalization != NULL);

 /* Read data */
 rcio = trexio_read_safe_ao_normalization_64(file, ao_normalization, ao_num);
 if (rcio != TREXIO_SUCCESS) {
   qmckl_free(context, ao_normalization);
   ao_normalization = NULL;
   return qmckl_failwith( context,
                          QMCKL_FAILURE,
                          "trexio_read_ao_normalization",
                          trexio_string_of_error(rcio));
 }

 /* Store data */
 rc = qmckl_set_ao_basis_ao_factor(context, ao_normalization, ao_num);

 qmckl_free(context, ao_normalization);
 ao_normalization = 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, ao_num*mo_num);

 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,
                const int64_t size_max);

qmckl_exit_code
qmckl_trexio_read(const qmckl_context context, const char* file_name, const int64_t size_max)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
  return false;
}

qmckl_exit_code rc;
char file_name_new[size_max+1];
strncpy(file_name_new, file_name, size_max);
file_name_new[size_max] = '\0';

#ifdef HAVE_TREXIO
trexio_t* file = qmckl_trexio_open_X(file_name_new, &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 rc;
}

rc = qmckl_trexio_read_nucleus_X(context, file);
if (rc != QMCKL_SUCCESS) {
  trexio_close(file);
  return rc;
}

rc = qmckl_trexio_read_ao_X(context, file);
if (rc != QMCKL_SUCCESS) {
  trexio_close(file);
  return rc;
}

rc = qmckl_trexio_read_mo_X(context, file);
if (rc != QMCKL_SUCCESS) {
  trexio_close(file);
  return rc;
}

trexio_close(file);
file = NULL;
#else

rc = qmckl_failwith( context,
                     QMCKL_FAILURE,
                     "qmckl_trexio_read",
                     "QMCkl was compiled without TREXIO");
#endif
return rc;
}

Test

#ifdef HAVE_TREXIO

qmckl_exit_code rc;
char filename[256];

#ifndef QMCKL_TEST_DIR
#error "QMCKL_TEST_DIR is not defined"
#endif

strncpy(filename, QMCKL_TEST_DIR,255);
strncat(filename, "/chbrclf", 255);
printf("Test file: %s\n", filename);

rc = qmckl_trexio_read(context, filename, 255);

qmckl_check(context, rc);

Electrons

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

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

Nuclei

printf("Nuclei\n");

int64_t nucl_num;
rc = qmckl_get_nucleus_num(context, &nucl_num);
qmckl_check(context, rc);
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, nucl_num);
qmckl_check(context, rc);
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, 3*nucl_num);
qmckl_check(context, rc);
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);
qmckl_check(context, rc);
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);
qmckl_check(context, rc);
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);
qmckl_check(context, rc);
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);
qmckl_check(context, rc);
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);
qmckl_check(context, rc);
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);
qmckl_check(context, rc);
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);
qmckl_check(context, rc);
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);
qmckl_check(context, rc);
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);
qmckl_check(context, rc);
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);
qmckl_check(context, rc);

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);
qmckl_check(context, rc);
for (int i=0 ; i<ao_num * mo_num ; i++) {
printf("%d %e %e %e\n", i, mo_coef[i], chbrclf_mo_coef[i], 
       ( fabs(mo_coef[i] - chbrclf_mo_coef[i])/fabs(mo_coef[i])) );
assert ( fabs(mo_coef[i] - chbrclf_mo_coef[i])/fabs(mo_coef[i]) < 1.e-12 );
}
free(mo_coef);
charge = NULL;