esta.grrmBag.get_LUP_profile_advv
¶
get_lup_profile(filename, natoms)
¶
extract the LUP path
-
from LUP calculation following the DS-AFIR run of GRRM ...leading to generation of xxx.log file
-
finally plot the LUP profile
get_lup_profile_new(filename, natoms)
¶
extract the LUP path information. Basically from LUP calculation using GRRM 2023 (GRRM17/20 may also work fine): excess *_jLUP.rrm file or file containing Profile data and information of approximate EQ and TS strs
get_lup_profile2(filename)
¶
extract the LUP path
- from - from xxx__LUPOUTt.log file