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fixed edge cases

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harrisonlabollita 2021-11-02 10:13:03 -07:00 committed by Alexander Hampel
parent 5ff53d6dc6
commit df7c885705
1 changed files with 24 additions and 8 deletions
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32
bin/init_dmftpr
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@ -34,6 +34,7 @@ def write_indmftpr():
break
else:
print("Did not recognize that input. Try again.")
corr=input("Do you want to treat ATOM {} ({}) as correlated (y/n)?\n".format(atom+1, species[atom]))
if corr == "y":
proj=input("Specify the correlated orbital? (d,f)\n")
@ -41,6 +42,8 @@ def write_indmftpr():
non_corr=input("projectors for non-correlated orbitals? (type h for help)\n")
if non_corr == "h":
print("indicate orbital projectors using (s, p, d, or f). For multiple, combine them (sp, pd, spd, etc.)")
elif len(non_corr) > 0 and proj in non_corr:
print("Error: User can not choose orbital {} as both correlated and uncorrelated!".format(proj))
else:
projectors=array([0, 0, 0, 0])
projectors += array(corr_orbitals[proj])
@ -50,19 +53,27 @@ def write_indmftpr():
break
if proj == "d":
irrep=input("Split this orbital into it's irreps? (t2g/eg/n)\n")
to_write=""
if irrep == "t2g":
out.write("0 0 2 0\n")
out.write("01\n")
to_write += "0 0 2 0\n01\n"
elif irrep == "eg":
out.write("0 0 2 0\n")
out.write("10\n")
to_write += "0 0 2 0\n10\n"
else:
out.write("0 0 0 0\n")
to_write += "0 0 0 0\n"
soc=input("Do you want to include soc? (y/n)\n")
if soc == "y":
out.write("1\n")
if irrep == "t2g" or irrep == "eg":
print("Warning: For SOC, dmftproj will use the entire d-shell. Using entire d-shell!")
out.write("0 0 0 0\n")
out.write("1\n")
else:
out.write(to_write)
out.write("1\n")
else:
out.write(to_write)
out.write("0\n")
else: # still identify the projectors
while True:
proj=input("Specify the projectors that you would like to include? (type h for help)\n")
@ -75,9 +86,14 @@ def write_indmftpr():
out.write("0 0 0 0\n")
break
while True:
window=input("Specify the projection window around eF (in Ry)\n")
window=input("Specify the projection window around eF (default unit is Ry, specify eV with -X.XX X.XX eV)\n")
if float(window.split()[0]) < 0 and float(window.split()[1]) > 0:
out.write(window)
try:
eV2Ry=1.0/13.60566
if window.split()[2] == "ev" or window.split()[2] == "eV" or window.split()[2] == "Ev":
out.write("{0:0.2f} {1:0.2f}".format(float(window.split()[0])*eV2Ry, float(window.split()[1])*eV2Ry))
except:
out.write(window)
break
else:
print("The energy window ({}) does not contain the Fermi energy!".format(window))