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helper script to write inmdftpr file

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harrisonlabollita 2021-10-15 14:24:45 -07:00 committed by Alexander Hampel
parent b8b1b6b77d
commit 27f642b11d
1 changed files with 86 additions and 0 deletions
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bin/init_dmftpr Executable file
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#!/usr/bin/env python
import glob, sys, os
import itertools
from numpy import array
def write_indmftpr():
orbitals = {"s" : [1, 0, 0, 0],
"p" : [0, 1, 0, 0],
"d" : [0, 0, 1, 0],
"f" : [0, 0, 0, 1]}
corr_orbitals = {"s" : [2, 0, 0, 0],
"p" : [0, 2, 0, 0],
"d" : [0, 0, 2, 0],
"f" : [0, 0, 0, 2]}
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)
with open(dirname + ".indmftpr", "w") as out:
print("Preparing dmftproj input file : {}\n".format(dirname + ".indmftpr"))
struct = open(glob.glob("*.struct")[0], "r").readlines()
species = [line.split()[0] for line in struct if "NPT" in line]
num_atoms = len(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")
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"]:
out.write(sph_harm+"\n")
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")
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")
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":
out.write("0 0 2 0\n")
out.write("10\n")
else:
out.write("0 0 0 0\n")
soc=input("Do you want to include soc? (y/n)\n")
if soc == "y":
out.write("1\n")
else:
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")
if proj == "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], dtype=int)
for p in proj: projectors += array(orbitals[p], dtype=int)
out.write(" ".join(list(map(str, projectors)))+"\n")
out.write("0 0 0 0\n")
break
while True:
window=input("Specify the projection window around eF (in Ry)\n")
if float(window.split()[0]) < 0 and float(window.split()[1]) > 0:
out.write(window)
break
else:
print("The energy window ({}) does not contain the Fermi energy!".format(window))
print("initialize {} file ok!".format(dirname + ".indmftpr"))
if __name__ == "__main__":
write_indmftpr()