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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
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. &