comp-chem/NWChem
1
0
Fork 0
mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-27 21:55:30 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions 1

set driver:newbandbi=t uses the new bandbi calls 8435dbe702

Browse source
This commit is contained in:
edoapra 2024-01-15 18:09:14 -08:00
parent ff43525999
commit 5edbee8daa
No known key found for this signature in database
GPG key ID: 9E6A0B70826967BA
1 changed files with 8 additions and 0 deletions
Download patch file Download diff file Expand all files Collapse all files

8
src/driver/opt_drv.F
View file

@ -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,