def get_dict_element():
c.execute('''SELECT id,name,charge,multiplicity,
num_atoms,num_elec,symmetry FROM ele_tab''')
d = defaultdict(dict)
for i in c.fetchall():
d[str(i[1])] = {
"id": str(i[0]),
"charge": int(i[2]),
"multiplicity": int(i[3]),
"num_atoms": int(i[4]),
"symmetry": str(i[6])
}
for ele in d:
f = get_formula(ele)
d[ele]["formula"] = f
for geo in list_geo():
l = [get_coord(ele, a, geo) for a in f]
d[ele][geo] = l
return d
def d_ae_calc(self):
d = defaultdict(dict)
for run_id, d_mol in self.d_e.items():
for ele, energy in d_mol.items():
if len(get_formula(ele)) == 1:
continue
try:
ae = sum(d_mol[i] for i in get_formula(ele)) - d_mol[ele]
except KeyError:
pass
else:
ae *= 627.503
d[run_id][ele] = ae
return d
def d_ae_calc(self):
d = defaultdict(dict)
for run_id, d_mol in self.d_e.items():
for ele, energy in d_mol.items():
if len(get_formula(ele)) == 1:
continue
try:
ae = sum(d_mol[i] for i in get_formula(ele)) - d_mol[ele]
except KeyError:
pass
else:
ae *= 627.503
d[run_id][ele] = ae
return d
def get_dict_element():
c.execute('''SELECT id,name,charge,multiplicity,
num_atoms,num_elec,symmetry FROM ele_tab''')
d = defaultdict(dict)
for i in c.fetchall():
d[str(i[1])] = {"id": str(i[0]),
"charge": int(i[2]),
"multiplicity": int(i[3]),
"num_atoms": int(i[4]),
"symmetry": str(i[6])}
for ele in d:
f = get_formula(ele)
d[ele]["formula"] = f
for geo in list_geo():
l = [get_coord(ele, a, geo) for a in f]
d[ele][geo] = l
return d
from src.calc import BigData
q = BigData(d_arguments=arguments)
from src.__init__ import get_formula
# -#-#-#-#-#-#-#-#-#-#-#- #
# D _ t a r g e t _ p t 2 #
# -#-#-#-#-#-#-#-#-#-#-#- #
from collections import defaultdict
d_target_pt2 = defaultdict(lambda: 0.)
for ele in q.l_element:
try:
for name_atome in get_formula(ele):
dump = (q.d_e[fci_id][name_atome] -
q.d_e[hf_id][name_atome])
d_target_pt2[ele] += dump
except KeyError:
pass
# -#-#-#-#-#-#-#-#-#-#-#-#-#- #
# Q u a l i t y _ f a c t o r #
# -#-#-#-#-#-#-#-#-#-#-#-#-#- #
if arguments["--quality_factor"]:
if not 0. <= float(arguments["--quality_factor"]) <= 1.:
print "0. < quality factor < 1. "
sys.exit(1)
else:
def get_l_children(self, l_ele):
"From a list of element, return the list of children"
l = {a
for ele in l_ele
for a in get_formula(ele)} if l_ele != set(["*"]) else set(["*"])
return l
from src.calc import BigData
q = BigData(d_arguments=arguments)
from src.__init__ import get_formula
# -#-#-#-#-#-#-#-#-#-#-#- #
# D _ t a r g e t _ p t 2 #
# -#-#-#-#-#-#-#-#-#-#-#- #
from collections import defaultdict
d_target_pt2 = defaultdict(lambda: 0.)
for ele in q.l_element:
try:
for name_atome in get_formula(ele):
dump = (q.d_e[fci_id][name_atome] - q.d_e[hf_id][name_atome])
d_target_pt2[ele] += dump
except KeyError:
pass
# -#-#-#-#-#-#-#-#-#-#-#-#-#- #
# Q u a l i t y _ f a c t o r #
# -#-#-#-#-#-#-#-#-#-#-#-#-#- #
if arguments["--quality_factor"]:
if not 0. <= float(arguments["--quality_factor"]) <= 1.:
print "0. < quality factor < 1. "
sys.exit(1)
else:
quality_factor = float(arguments["--quality_factor"])
def get_l_children(self, l_ele):
"From a list of element, return the list of children"
l = {a
for ele in l_ele for a in get_formula(ele)
} if l_ele != set(["*"]) else set(["*"])
return l
