From e805c52cab54acf7831b4a277887e588f85da81c Mon Sep 17 00:00:00 2001 From: Kevin Gasperich Date: Tue, 28 Jan 2020 17:26:22 -0600 Subject: [PATCH] reminder to revisit save_mos for complex --- src/mo_basis/utils.irp.f | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/src/mo_basis/utils.irp.f b/src/mo_basis/utils.irp.f index b3b52dd7..5ffcb34f 100644 --- a/src/mo_basis/utils.irp.f +++ b/src/mo_basis/utils.irp.f @@ -2,7 +2,10 @@ subroutine save_mos implicit none double precision, allocatable :: buffer(:,:) integer :: i,j - + !TODO: change this for periodic? + ! save real/imag parts of mo_coef_complex + ! otherwise need to make sure mo_coef and mo_coef_imag + ! are updated whenever mo_coef_complex changes call system('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename)) call ezfio_set_mo_basis_mo_num(mo_num) call ezfio_set_mo_basis_mo_label(mo_label)