diff --git a/org/qmckl_determinant.org b/org/qmckl_determinant.org index 8df83e5..25e1bf6 100644 --- a/org/qmckl_determinant.org +++ b/org/qmckl_determinant.org @@ -102,7 +102,6 @@ int main() { | ~walk_num~ | ~int64_t~ | Number of walkers | | ~det_num_alpha~ | ~int64_t~ | Number of determinants per walker | | ~det_num_beta~ | ~int64_t~ | Number of determinants per walker | - | ~fermi_num~ | ~int64_t~ | Number of number of fermions | | ~mo_index_alpha~ | ~mo_index[det_num_alpha][walk_num][alpha_num]~ | Index of MOs for each walker | | ~mo_index_beta~ | ~mo_index[det_num_beta][walk_num][beta_num]~ | Index of MOs for each walker | @@ -140,7 +139,6 @@ typedef struct qmckl_determinant_struct { int64_t det_num_beta ; int64_t up_num; int64_t down_num; - int64_t fermi_num; int64_t* mo_index_alpha; int64_t* mo_index_beta; @@ -180,7 +178,6 @@ char qmckl_get_determinant_type (const qmckl_context context); int64_t qmckl_get_determinant_walk_num (const qmckl_context context); int64_t qmckl_get_determinant_det_num_alpha (const qmckl_context context); int64_t qmckl_get_determinant_det_num_beta (const qmckl_context context); -int64_t qmckl_get_determinant_fermi_num (const qmckl_context context); int64_t* qmckl_get_determinant_mo_index_alpha (const qmckl_context context); int64_t* qmckl_get_determinant_mo_index_beta (const qmckl_context context); #+end_src @@ -274,24 +271,6 @@ int64_t qmckl_get_determinant_det_num_beta (const qmckl_context context) { return ctx->det.det_num_beta; } -int64_t qmckl_get_determinant_fermi_num (const qmckl_context context) { - if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { - return (int64_t) 0; - } - - qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; - assert (ctx != NULL); - - int32_t mask = 1 << 4; - - if ( (ctx->det.uninitialized & mask) != 0) { - return (int64_t) 0; - } - - assert (ctx->det.fermi_num > (int64_t) 0); - return ctx->det.fermi_num; -} - int64_t* qmckl_get_determinant_mo_index_alpha (const qmckl_context context) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return (int64_t) 0; @@ -300,7 +279,7 @@ int64_t* qmckl_get_determinant_mo_index_alpha (const qmckl_context context) { qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; assert (ctx != NULL); - int32_t mask = 1 << 5; + int32_t mask = 1 << 4; if ( (ctx->det.uninitialized & mask) != 0) { return (int64_t) 0; @@ -318,7 +297,7 @@ int64_t* qmckl_get_determinant_mo_index_beta (const qmckl_context context) { qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; assert (ctx != NULL); - int32_t mask = 1 << 6; + int32_t mask = 1 << 5; if ( (ctx->det.uninitialized & mask) != 0) { return (int64_t) 0; @@ -340,7 +319,6 @@ qmckl_exit_code qmckl_set_determinant_type (const qmckl_context con qmckl_exit_code qmckl_set_determinant_walk_num (const qmckl_context context, const int64_t walk_num); qmckl_exit_code qmckl_set_determinant_det_num_alpha (const qmckl_context context, const int64_t det_num_alpha); qmckl_exit_code qmckl_set_determinant_det_num_beta (const qmckl_context context, const int64_t det_num_beta); -qmckl_exit_code qmckl_set_determinant_fermi_num (const qmckl_context context, const int64_t fermi_num); qmckl_exit_code qmckl_set_determinant_mo_index_alpha (const qmckl_context context, const int64_t* mo_index_alpha); qmckl_exit_code qmckl_set_determinant_mo_index_beta (const qmckl_context context, const int64_t* mo_index_beta); #+end_src @@ -431,22 +409,6 @@ qmckl_exit_code qmckl_set_determinant_det_num_beta(qmckl_context context, const <> } -qmckl_exit_code qmckl_set_determinant_fermi_num(qmckl_context context, const int64_t fermi_num) { - <> - - if (fermi_num <= 0) { - return qmckl_failwith( context, - QMCKL_INVALID_ARG_2, - "qmckl_set_slater_fermierminant_det_num", - "fermi_num <= 0"); - } - - int32_t mask = 1 << 4; - ctx->det.fermi_num = fermi_num; - - <> -} - qmckl_exit_code qmckl_set_determinant_mo_index_alpha(qmckl_context context, const int64_t* mo_index_alpha) { <> @@ -1209,6 +1171,35 @@ double mo_vgl[5][elec_num][chbrclf_mo_num]; rc = qmckl_get_mo_basis_vgl(context, &(mo_vgl[0][0][0])); assert (rc == QMCKL_SUCCESS); +/* Set up determinant data */ + +const int64_t det_num_alpha = 1; +const int64_t det_num_beta = 1; +int64_t mo_index_alpha[1]; +int64_t mo_index_beta[1]; + +mo_index_alpha[0] = 1; +mo_index_beta[0] = 2; + +rc = qmckl_set_determinant_type (context, typ); +assert(rc == QMCKL_SUCCESS); + +rc = qmckl_set_determinant_walk_num (context, walk_num); +assert (rc == QMCKL_SUCCESS); + +rc = qmckl_set_determinant_det_num_alpha (context, det_num_alpha); +assert (rc == QMCKL_SUCCESS); + +rc = qmckl_set_determinant_det_num_beta (context, det_num_beta); +assert (rc == QMCKL_SUCCESS); + +rc = qmckl_set_determinant_mo_index_alpha (context, &(mo_index_alpha[0])); +assert (rc == QMCKL_SUCCESS); + +rc = qmckl_set_determinant_mo_index_beta (context, &(mo_index_beta[0])); +assert (rc == QMCKL_SUCCESS); + + } #+end_src