def get_ae():
"""Returnb dict [mol] = ae"""
# User give the ae
if arguments["--ae_ref"]:
# -#-#-#-#-#-#-#-#-#- #
# P r o c e s s i n g #
# -#-#-#-#-#-#-#-#-#- #
ae_nr = dict()
for mol, ae in zip(l_ele, arguments["--ae_ref"]):
ae_nr[mol] = float(ae)
# User wana use the nr ae
elif arguments["--ae_nr"]:
need_all = True
print_children = True
get_children = True
# -#-#-#-#- #
# l _ e l e #
# -#-#-#-#- #
a = ListEle(l_ele, get_children, print_children)
cond_filter_ele, cmd_where = get_cmd(arguments, a, need_all)
# -#-#-#-#-#-#-#-#-#- #
# P r o c e s s i n g #
# -#-#-#-#-#-#-#-#-#- #
from src.data_util import get_enr, get_ae_nr
_, _, f_info = get_ecal_runinfo_finfo(cmd_where, "var")
e_nr = get_enr(cond_filter_ele)
ae_nr = get_ae_nr(f_info, e_nr)
# -#-#-#-#-#- #
# R e t u r n #
# -#-#-#-#-#- #
return ae_nr
def get_ae():
"""Returnb dict [mol] = ae"""
# User give the ae
if arguments["--ae_ref"]:
# -#-#-#-#-#-#-#-#-#- #
# P r o c e s s i n g #
# -#-#-#-#-#-#-#-#-#- #
ae_nr = dict()
for mol, ae in zip(l_ele, arguments["--ae_ref"]):
ae_nr[mol] = float(ae)
# User wana use the nr ae
elif arguments["--ae_nr"]:
need_all = True
print_children = True
get_children = True
# -#-#-#-#- #
# l _ e l e #
# -#-#-#-#- #
a = ListEle(l_ele, get_children, print_children)
cond_filter_ele, cmd_where = get_cmd(arguments, a, need_all)
# -#-#-#-#-#-#-#-#-#- #
# P r o c e s s i n g #
# -#-#-#-#-#-#-#-#-#- #
from src.data_util import get_enr, get_ae_nr
_, _, f_info = get_ecal_runinfo_finfo(cmd_where, "var")
e_nr = get_enr(cond_filter_ele)
ae_nr = get_ae_nr(f_info, e_nr)
# -#-#-#-#-#- #
# R e t u r n #
# -#-#-#-#-#- #
return ae_nr
energy_opt = "var" if arguments["--without_pt2"] else "var+pt2"
e_cal, run_info, f_info = get_ecal_runinfo_finfo(cmd_where, energy_opt)
# -#-#- #
# Z P E #
# -#-#- #
if arguments["--ae"] or arguments["--no_relativist"]:
zpe_exp, ae_exp = get_zpe_aeexp(cond_filter_ele)
convert("zpe_exp", zpe_exp)
# -#-#-#-#-#-#-#-#-#-#-#-#- #
# N o _ r e l a t i v i s t #
# -#-#-#-#-#-#-#-#-#-#-#-#- #
if arguments["--no_relativist"] or arguments["--ae"]:
e_nr = get_enr(cond_filter_ele)
complete_e_nr(e_nr, f_info, ae_exp, zpe_exp)
e_diff, e_diff_rel = get_ediff(e_cal, e_nr)
convert("e_cal", e_cal, opt=1)
convert("e_diff", e_diff, opt=1)
# -#- #
# A E #
# -#- #
if arguments["--ae"]:
ae_cal = get_ae_cal(f_info, e_cal)
ae_nr = get_ae_nr(f_info, e_nr)
ae_diff = get_ae_diff(ae_cal, ae_nr)