TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-11-19 12:32:40 +01:00
Code Issues Projects Releases Wiki Activity

Fixed tests.

Browse Source
This commit is contained in:
v1j4y 2022-10-09 11:32:07 +02:00
parent b925cac7e2
commit b1103a1ae5
2 changed files with 5 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
org/qmckl_determinant.org
View File

@ -1260,10 +1260,10 @@ qmckl_check(context, rc);
rc = qmckl_set_determinant_det_num_beta (context, det_num_beta);
qmckl_check(context, rc);
rc = qmckl_set_determinant_mo_index_alpha (context, &(mo_index_alpha[0][0][0]));
rc = qmckl_set_determinant_mo_index_alpha (context, &(mo_index_alpha[0][0][0]), det_num_alpha*chbrclf_walk_num*chbrclf_elec_up_num);
qmckl_check(context, rc);
rc = qmckl_set_determinant_mo_index_beta (context, &(mo_index_beta[0][0][0]));
rc = qmckl_set_determinant_mo_index_beta (context, &(mo_index_beta[0][0][0]), det_num_beta*chbrclf_walk_num*chbrclf_elec_dn_num);
qmckl_check(context, rc);
// Get slater-determinant

6
org/qmckl_local_energy.org
View File

@ -720,7 +720,7 @@ for(k = 0; k < det_num_alpha; ++k)
mo_index_alpha[k][i][j] = j + 1;
for(k = 0; k < det_num_beta; ++k)
for(i = 0; i < chbrclf_walk_num; ++i)
for(j = 0; j < chbrclf_elec_up_num; ++j)
for(j = 0; j < chbrclf_elec_dn_num; ++j)
mo_index_beta[k][i][j] = j + 1;
rc = qmckl_set_determinant_type (context, typ);
@ -732,10 +732,10 @@ 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][0][0]));
rc = qmckl_set_determinant_mo_index_alpha (context, &(mo_index_alpha[0][0][0]), det_num_alpha*chbrclf_walk_num*chbrclf_elec_up_num);
assert (rc == QMCKL_SUCCESS);
rc = qmckl_set_determinant_mo_index_beta (context, &(mo_index_beta[0][0][0]));
rc = qmckl_set_determinant_mo_index_beta (context, &(mo_index_beta[0][0][0]),det_num_beta*chbrclf_walk_num*chbrclf_elec_dn_num);
assert (rc == QMCKL_SUCCESS);
// Get alpha determinant