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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 break
else: else:
print("Did not recognize that input. Try again.") 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])) corr=input("Do you want to treat ATOM {} ({}) as correlated (y/n)?\n".format(atom+1, species[atom]))
if corr == "y": if corr == "y":
proj=input("Specify the correlated orbital? (d,f)\n") 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") non_corr=input("projectors for non-correlated orbitals? (type h for help)\n")
if non_corr == "h": if non_corr == "h":
print("indicate orbital projectors using (s, p, d, or f). For multiple, combine them (sp, pd, spd, etc.)") 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: else:
projectors=array([0, 0, 0, 0]) projectors=array([0, 0, 0, 0])
projectors += array(corr_orbitals[proj]) projectors += array(corr_orbitals[proj])
@ -50,19 +53,27 @@ def write_indmftpr():
break break
if proj == "d": if proj == "d":
irrep=input("Split this orbital into it's irreps? (t2g/eg/n)\n") irrep=input("Split this orbital into it's irreps? (t2g/eg/n)\n")
to_write=""
if irrep == "t2g": if irrep == "t2g":
out.write("0 0 2 0\n") to_write += "0 0 2 0\n01\n"
out.write("01\n")
elif irrep == "eg": elif irrep == "eg":
out.write("0 0 2 0\n") to_write += "0 0 2 0\n10\n"
out.write("10\n")
else: 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") soc=input("Do you want to include soc? (y/n)\n")
if soc == "y": 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: else:
out.write(to_write)
out.write("0\n") out.write("0\n")
else: # still identify the projectors else: # still identify the projectors
while True: while True:
proj=input("Specify the projectors that you would like to include? (type h for help)\n") 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") out.write("0 0 0 0\n")
break break
while True: 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: 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 break
else: else:
print("The energy window ({}) does not contain the Fermi energy!".format(window)) print("The energy window ({}) does not contain the Fermi energy!".format(window))