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removed fermi_num. #41

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v1j4y 2021-10-12 13:08:04 +02:00
parent 8f550ab106
commit 2cf5366108
1 changed files with 31 additions and 40 deletions
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org/qmckl_determinant.org
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@ -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
<<post2>>
}
qmckl_exit_code qmckl_set_determinant_fermi_num(qmckl_context context, const int64_t fermi_num) {
<<pre2>>
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;
<<post2>>
}
qmckl_exit_code qmckl_set_determinant_mo_index_alpha(qmckl_context context, const int64_t* mo_index_alpha) {
<<pre2>>
@ -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