From b1103a1ae5b3c9bcfd8073ce8138c91538fd10b9 Mon Sep 17 00:00:00 2001 From: v1j4y Date: Sun, 9 Oct 2022 11:32:07 +0200 Subject: [PATCH] Fixed tests. --- org/qmckl_determinant.org | 4 ++-- org/qmckl_local_energy.org | 6 +++--- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/org/qmckl_determinant.org b/org/qmckl_determinant.org index 3f03803..2f20c8a 100644 --- a/org/qmckl_determinant.org +++ b/org/qmckl_determinant.org @@ -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 diff --git a/org/qmckl_local_energy.org b/org/qmckl_local_energy.org index a2314f1..0916e86 100644 --- a/org/qmckl_local_energy.org +++ b/org/qmckl_local_energy.org @@ -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