From 5a875cbd2e9a1aad60ce5190bc16468c029135bb Mon Sep 17 00:00:00 2001 From: v1j4y Date: Mon, 11 Oct 2021 23:15:11 +0200 Subject: [PATCH] Corrected merge. #41 --- org/qmckl_mo.org | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index 377d77e..1dd7ea4 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -85,11 +85,11 @@ int main() { Computed data: - |---------------+-----------------------------------+----------------------------------------------------------------------------------------| - |---------------+-----------------------------------+----------------------------------------------------------------------------------------| + |---------------+-------------------------+----------------------------------------------------------------------------------------| + |---------------+-------------------------+----------------------------------------------------------------------------------------| | ~mo_vgl~ | ~[5][elec_num][mo_num]~ | Value, gradients, Laplacian of the MOs at electron positions | - | ~mo_vgl_date~ | ~uint64_t~ | Late modification date of Value, gradients, Laplacian of the MOs at electron positions | - |---------------+-----------------------------------+----------------------------------------------------------------------------------------| + | ~mo_vgl_date~ | ~uint64_t~ | Late modification date of Value, gradients, Laplacian of the MOs at electron positions | + |---------------+-------------------------+----------------------------------------------------------------------------------------| ** Data structure @@ -452,7 +452,6 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, & integer*8 , intent(in) :: elec_num double precision , intent(in) :: ao_vgl(ao_num,elec_num,5) double precision , intent(in) :: coef_normalized(mo_num,ao_num) - double precision , intent(out) :: mo_vgl(mo_num,elec_num,5) logical*8 :: TransA, TransB double precision,dimension(:,:),allocatable :: mo_vgl_big