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Removed TransA and TransB.

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v1j4y 2021-09-27 22:37:51 +02:00
parent 5220df5185
commit 97749325b1
1 changed files with 34 additions and 44 deletions
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org/qmckl_mo.org
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@ -492,50 +492,40 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, &
N = 1_8 N = 1_8
K = mo_num * 1_8 K = mo_num * 1_8
!do iwalk = 1, walk_num do iwalk = 1, walk_num
! do ielec = 1, elec_num do ielec = 1, elec_num
! ! Value ! Value
! TransA = .True. info_qmckl_dgemm_value = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
! TransB = .True. ao_vgl(:, ielec, iwalk, 1), size(ao_vgl,1) * 1_8, &
! info_qmckl_dgemm_value = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8, &
! ao_vgl(:, ielec, iwalk, 1), size(ao_vgl,1) * 1_8, & beta, &
! coef_normalized,size(coef_normalized,1) * 1_8, & mo_vgl(:,ielec,iwalk,1),1_8)
! beta, & ! Grad_x
! mo_vgl(:,ielec,iwalk,1),1_8) info_qmckl_dgemm_Gx = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
! ! Grad_x ao_vgl(:, ielec, iwalk, 2), size(ao_vgl,1) * 1_8, &
! TransA = .True. coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8, &
! TransB = .True. beta, &
! info_qmckl_dgemm_Gx = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & mo_vgl(:,ielec,iwalk,2),1_8)
! ao_vgl(:, ielec, iwalk, 2), size(ao_vgl,1) * 1_8, & ! Grad_y
! coef_normalized,size(coef_normalized,1) * 1_8, & info_qmckl_dgemm_Gy = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
! beta, & ao_vgl(:, ielec, iwalk, 3), size(ao_vgl,1) * 1_8, &
! mo_vgl(:,ielec,iwalk,2),1_8) coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8, &
! ! Grad_y beta, &
! TransA = .True. mo_vgl(:,ielec,iwalk,3),1_8)
! TransB = .True. ! Grad_z
! info_qmckl_dgemm_Gy = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & info_qmckl_dgemm_Gz = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
! ao_vgl(:, ielec, iwalk, 3), size(ao_vgl,1) * 1_8, & ao_vgl(:, ielec, iwalk, 4), size(ao_vgl,1) * 1_8, &
! coef_normalized,size(coef_normalized,1) * 1_8, & coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8, &
! beta, & beta, &
! mo_vgl(:,ielec,iwalk,3),1_8) mo_vgl(:,ielec,iwalk,4),1_8)
! ! Grad_z ! Lapl_z
! TransA = .True. info_qmckl_dgemm_lap = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha, &
! TransB = .True. ao_vgl(:, ielec, iwalk, 5), size(ao_vgl,1) * 1_8, &
! info_qmckl_dgemm_Gz = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8, &
! ao_vgl(:, ielec, iwalk, 4), size(ao_vgl,1) * 1_8, & beta, &
! coef_normalized,size(coef_normalized,1) * 1_8, & mo_vgl(:,ielec,iwalk,5),1_8)
! beta, & end do
! mo_vgl(:,ielec,iwalk,4),1_8) end do
! ! 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
if(info_qmckl_dgemm_value .eq. QMCKL_SUCCESS .and. & if(info_qmckl_dgemm_value .eq. QMCKL_SUCCESS .and. &
info_qmckl_dgemm_Gx .eq. QMCKL_SUCCESS .and. & info_qmckl_dgemm_Gx .eq. QMCKL_SUCCESS .and. &