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minor tweaks

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harrisonlabollita 2021-10-18 09:44:56 -07:00 committed by Alexander Hampel
parent 27f642b11d
commit 5ff53d6dc6
1 changed files with 15 additions and 13 deletions
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28
bin/init_dmftpr
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@ -1,7 +1,5 @@
#!/usr/bin/env python
import glob, sys, os
import itertools
from numpy import array
def write_indmftpr():
@ -16,13 +14,14 @@ def write_indmftpr():
dirname = os.getcwd().rpartition('/')[2]
if os.path.isfile(dirname + ".indmftpr"):
found = input("Previous {}.indmftpr detected! Continue? (y/n)\n".format(dirname))
if found == "n":
sys.exit(0)
if found == "n": sys.exit(0)
with open(dirname + ".indmftpr", "w") as out:
print("Preparing dmftproj input file : {}\n".format(dirname + ".indmftpr"))
if not os.path.isfile(dirname + ".struct"): print("Could not identify a case.struct file!"); sys.exit(-1);
struct = open(glob.glob("*.struct")[0], "r").readlines()
species = [line.split()[0] for line in struct if "NPT" in line]
num_atoms = len(species)
print("number of atoms = {} ({})\n".format(str(num_atoms), " ".join(species)))
out.write(str(num_atoms)+"\n")
mult = [line.split("=")[1].split()[0] for line in struct if "MULT" in line ]
out.write(" ".join(mult)+"\n")
@ -38,19 +37,23 @@ def write_indmftpr():
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")
non_corr=input("projectors for non-correlated orbitals?\n")
projectors=array([0, 0, 0, 0])
projectors += array(corr_orbitals[proj])
if len(non_corr) > 0:
for p in non_corr:
projectors += array(orbitals[p])
out.write(" ".join(list(map(str, projectors)))+"\n")
while True:
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.)")
else:
projectors=array([0, 0, 0, 0])
projectors += array(corr_orbitals[proj])
if len(non_corr) > 0:
for p in non_corr: projectors += array(orbitals[p])
out.write(" ".join(list(map(str, projectors)))+"\n")
break
if proj == "d":
irrep=input("Split this orbital into it's irreps? (t2g/eg/n)\n")
if irrep == "t2g":
out.write("0 0 2 0\n")
out.write("01\n")
elif irrep == "t2g":
elif irrep == "eg":
out.write("0 0 2 0\n")
out.write("10\n")
else:
@ -78,7 +81,6 @@ def write_indmftpr():
break
else:
print("The energy window ({}) does not contain the Fermi energy!".format(window))
print("initialize {} file ok!".format(dirname + ".indmftpr"))