Commit 7576fccc authored by Niccolo.Ricardi's avatar Niccolo.Ricardi
Browse files

ccp=True for get_nbas

parent 378d392b
...@@ -264,11 +264,11 @@ def get_embedded_energy(outfile, with_ccp=True, json_file="", log_file=""): ...@@ -264,11 +264,11 @@ def get_embedded_energy(outfile, with_ccp=True, json_file="", log_file=""):
# if for some reason we also calculate excited states # if for some reason we also calculate excited states
return E_A[1] return E_A[1]
def get_nbas(filepath, with_ccp=False, json_file="", log_file="", index=[2,3,4]): def get_nbas(filepath, with_ccp=True, json_file="", log_file="", index=[2,3,4]):
""" Get number of basis functions""" """ Get number of basis functions"""
nbas = {"nbasA" : 0, "nbasB": 0, "nbasAB": 0} nbas = {"nbasA" : 0, "nbasB": 0, "nbasAB": 0}
default_ccpjson = "CCParser.json" default_ccpjson = "CCParser.json"
dir_,file = os.path.split(filepath)[0], os.path.split(filepath)[1] dir_, file = os.path.split(filepath)[0], os.path.split(filepath)[1]
if with_ccp: if with_ccp:
if filepath[-4:] == "json": if filepath[-4:] == "json":
json_file = filepath json_file = filepath
......
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