From 5edbee8daa5286e26deec4f435e9dc98a82ac22d Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 15 Jan 2024 18:09:14 -0800 Subject: [PATCH] set driver:newbandbi=t uses the new bandbi calls 8435dbe702 --- src/driver/opt_drv.F | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/src/driver/opt_drv.F b/src/driver/opt_drv.F index 1b90a4aad5..4dff2536bc 100644 --- a/src/driver/opt_drv.F +++ b/src/driver/opt_drv.F @@ -2531,9 +2531,13 @@ c integer i, l_bi, k_bi logical opt_geom_cart_coords_get logical opt_geom_cart_coords_set + logical newbandbi external opt_geom_cart_coords_get,opt_geom_cart_coords_set integer sym_number_ops external sym_number_ops + if (.not. rtdb_get(rtdb,'driver:newbandbi', mt_log, 1, newbandbi)) + $ newbandbi=.false. + c c Get original coordinates c @@ -2568,7 +2572,11 @@ c c Now take the step for real in internals c c FRACTIONAL? + if(newbandbi) then + call geom_update_cart_from_int_new(geom, ds, alpha, err) + else call geom_update_cart_from_int(geom, ds, alpha, err) + endif c * if (.not. opt_geom_cart_coords_set(geom, xnew)) * $ call errquit('driver_energy_step: coordinates?',geom,