diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index cfc4c14..ab311e3 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -492,50 +492,40 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, & N = 1_8 K = mo_num * 1_8 - !do iwalk = 1, walk_num - ! do ielec = 1, elec_num - ! ! Value - ! TransA = .True. - ! TransB = .True. - ! info_qmckl_dgemm_value = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & - ! ao_vgl(:, ielec, iwalk, 1), size(ao_vgl,1) * 1_8, & - ! coef_normalized,size(coef_normalized,1) * 1_8, & - ! beta, & - ! mo_vgl(:,ielec,iwalk,1),1_8) - ! ! Grad_x - ! TransA = .True. - ! TransB = .True. - ! info_qmckl_dgemm_Gx = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & - ! ao_vgl(:, ielec, iwalk, 2), size(ao_vgl,1) * 1_8, & - ! coef_normalized,size(coef_normalized,1) * 1_8, & - ! beta, & - ! mo_vgl(:,ielec,iwalk,2),1_8) - ! ! Grad_y - ! TransA = .True. - ! TransB = .True. - ! info_qmckl_dgemm_Gy = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & - ! ao_vgl(:, ielec, iwalk, 3), size(ao_vgl,1) * 1_8, & - ! coef_normalized,size(coef_normalized,1) * 1_8, & - ! beta, & - ! mo_vgl(:,ielec,iwalk,3),1_8) - ! ! Grad_z - ! TransA = .True. - ! TransB = .True. - ! info_qmckl_dgemm_Gz = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & - ! ao_vgl(:, ielec, iwalk, 4), size(ao_vgl,1) * 1_8, & - ! coef_normalized,size(coef_normalized,1) * 1_8, & - ! beta, & - ! mo_vgl(:,ielec,iwalk,4),1_8) - ! ! Lapl_z - ! TransA = .True. - ! TransB = .True. - ! info_qmckl_dgemm_lap = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha, & - ! ao_vgl(:, ielec, iwalk, 5), size(ao_vgl,1) * 1_8, & - ! coef_normalized,size(coef_normalized,1) * 1_8, & - ! beta, & - ! mo_vgl(:,ielec,iwalk,5),1_8) - ! end do - !end do + do iwalk = 1, walk_num + do ielec = 1, elec_num + ! Value + info_qmckl_dgemm_value = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & + ao_vgl(:, ielec, iwalk, 1), size(ao_vgl,1) * 1_8, & + coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8, & + beta, & + mo_vgl(:,ielec,iwalk,1),1_8) + ! Grad_x + info_qmckl_dgemm_Gx = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & + ao_vgl(:, ielec, iwalk, 2), size(ao_vgl,1) * 1_8, & + coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8, & + beta, & + mo_vgl(:,ielec,iwalk,2),1_8) + ! Grad_y + info_qmckl_dgemm_Gy = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & + ao_vgl(:, ielec, iwalk, 3), size(ao_vgl,1) * 1_8, & + coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8, & + beta, & + mo_vgl(:,ielec,iwalk,3),1_8) + ! Grad_z + info_qmckl_dgemm_Gz = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & + ao_vgl(:, ielec, iwalk, 4), size(ao_vgl,1) * 1_8, & + coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8, & + beta, & + mo_vgl(:,ielec,iwalk,4),1_8) + ! Lapl_z + info_qmckl_dgemm_lap = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha, & + ao_vgl(:, ielec, iwalk, 5), size(ao_vgl,1) * 1_8, & + coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8, & + beta, & + mo_vgl(:,ielec,iwalk,5),1_8) + end do + end do if(info_qmckl_dgemm_value .eq. QMCKL_SUCCESS .and. & info_qmckl_dgemm_Gx .eq. QMCKL_SUCCESS .and. &