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add basis from file

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harrisonlabollita 2021-11-02 10:28:52 -07:00 committed by Alexander Hampel
parent df7c885705
commit ab7d2f5151
1 changed files with 16 additions and 2 deletions
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18
bin/init_dmftpr
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@ -28,10 +28,24 @@ def write_indmftpr():
out.write("3\n")
for atom in range(num_atoms):
while True: # input choice of spherical harmonics for atom
sph_harm=input("What flavor of spherical harmonics do you want to use for ATOM {} ({})? (cubic/complex)\n".format(atom+1, species[atom]))
if sph_harm in ["cubic", "complex"]:
sph_harm=input("What flavor of spherical harmonics do you want to use for ATOM {} ({})? (cubic/complex/fromfile)\n".format(atom+1, species[atom]))
if sph_harm in ["cubic", "complex", "fromfile"]:
out.write(sph_harm+"\n")
if sph_harm == "fromfile":
filename=input("name of file defining the basis?\n")
if len(filename) < 25: # name of file must be less than 25 characters
out.write(filename)
else:
print("{} is too long!".format(filename))
rename=input("Rename the file to: \n")
if os.path.isfile(filename):
os.rename(filename, rename)
out.write(rename+"\n")
else:
print("{} could not be found in the current directory!".format(filename))
sys.exit(1)
break
else:
print("Did not recognize that input. Try again.")