mirror of https://github.com/triqs/dft_tools
add indmftpr helper script for dmftproj (#186)
* helper script to write inmdftpr file * add init_dmftpr to cmake lists and adapt documentation * docstring fro init_dmftpr Co-authored-by: Hermann Schnait <42941106+hschnait@users.noreply.github.com> Co-authored-by: Alexander Hampel <ahampel@flatironinstitute.org>
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Alexander Hampel
GitHub
commit
2350b99193
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@ -7,3 +7,7 @@ configure_file(vasp_dmft.in vasp_dmft)
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install(FILES ${CMAKE_CURRENT_BINARY_DIR}/vasp_dmft DESTINATION bin
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PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE)
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configure_file(init_dmftpr.in init_dmftpr)
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install(FILES ${CMAKE_CURRENT_BINARY_DIR}/init_dmftpr DESTINATION bin
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PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE)
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@ -0,0 +1,124 @@
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#!/usr/bin/env python
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import glob, sys, os
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from numpy import array
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def write_indmftpr():
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"""
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Usage: init_dmftpr
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**case.struct file is required for this script.**
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An interactive script to generate the input file (case.indmftpr) for
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the dmftproj program.
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"""
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orbitals = {"s" : [1, 0, 0, 0],
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"p" : [0, 1, 0, 0],
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"d" : [0, 0, 1, 0],
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"f" : [0, 0, 0, 1]}
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corr_orbitals = {"s" : [2, 0, 0, 0],
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"p" : [0, 2, 0, 0],
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"d" : [0, 0, 2, 0],
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"f" : [0, 0, 0, 2]}
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dirname = os.getcwd().rpartition('/')[2]
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if os.path.isfile(dirname + ".indmftpr"):
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found = input("Previous {}.indmftpr detected! Continue? (y/n)\n".format(dirname))
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if found == "n": sys.exit(0)
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with open(dirname + ".indmftpr", "w") as out:
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print("Preparing dmftproj input file : {}\n".format(dirname + ".indmftpr"))
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if not os.path.isfile(dirname + ".struct"): print("Could not identify a case.struct file!"); sys.exit(-1);
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struct = open(glob.glob("*.struct")[0], "r").readlines()
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species = [line.split()[0] for line in struct if "NPT" in line]
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num_atoms = len(species)
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print("number of atoms = {} ({})\n".format(str(num_atoms), " ".join(species)))
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out.write(str(num_atoms)+"\n")
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mult = [line.split("=")[1].split()[0] for line in struct if "MULT" in line ]
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out.write(" ".join(mult)+"\n")
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out.write("3\n")
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for atom in range(num_atoms):
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while True: # input choice of spherical harmonics for atom
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sph_harm=input("What flavor of spherical harmonics do you want to use for ATOM {} ({})? (cubic/complex/fromfile)\n".format(atom+1, species[atom]))
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if sph_harm in ["cubic", "complex", "fromfile"]:
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out.write(sph_harm+"\n")
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if sph_harm == "fromfile":
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filename=input("name of file defining the basis?\n")
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if len(filename) < 25: # name of file must be less than 25 characters
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out.write(filename)
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else:
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print("{} is too long!".format(filename))
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rename=input("Rename the file to: \n")
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if os.path.isfile(filename):
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os.rename(filename, rename)
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out.write(rename+"\n")
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else:
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print("{} could not be found in the current directory!".format(filename))
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sys.exit(1)
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break
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else:
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print("Did not recognize that input. Try again.")
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corr=input("Do you want to treat ATOM {} ({}) as correlated (y/n)?\n".format(atom+1, species[atom]))
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if corr == "y":
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proj=input("Specify the correlated orbital? (d,f)\n")
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while True:
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non_corr=input("projectors for non-correlated orbitals? (type h for help)\n")
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if non_corr == "h":
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print("indicate orbital projectors using (s, p, d, or f). For multiple, combine them (sp, pd, spd, etc.)")
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elif len(non_corr) > 0 and proj in non_corr:
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print("Error: User can not choose orbital {} as both correlated and uncorrelated!".format(proj))
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else:
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projectors=array([0, 0, 0, 0])
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projectors += array(corr_orbitals[proj])
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if len(non_corr) > 0:
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for p in non_corr: projectors += array(orbitals[p])
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out.write(" ".join(list(map(str, projectors)))+"\n")
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break
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to_write = "0 0 0 0\n"
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if proj == "d":
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irrep=input("Split this orbital into it's irreps? (t2g/eg/n)\n")
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if irrep == "t2g":
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to_write = "0 0 2 0\n01\n"
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elif irrep == "eg":
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to_write = "0 0 2 0\n10\n"
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soc=input("Do you want to include soc? (y/n)\n")
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if soc == "y":
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if proj=="d" and ( irrep == "t2g" or irrep == "eg" ):
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print("Warning: For SOC, dmftproj will use the entire d-shell. Using entire d-shell!")
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out.write("0 0 0 0\n")
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out.write("1\n")
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else:
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out.write(to_write)
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out.write("1\n")
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else:
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out.write(to_write)
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out.write("0\n")
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else: # still identify the projectors
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while True:
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proj=input("Specify the projectors that you would like to include? (type h for help)\n")
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if proj == "h":
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print("indicate orbital projectors using (s, p, d, or f). For multiple, combine them (sp, pd, spd, etc.)")
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else:
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projectors = array([0, 0, 0, 0], dtype=int)
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for p in proj: projectors += array(orbitals[p], dtype=int)
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out.write(" ".join(list(map(str, projectors)))+"\n")
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out.write("0 0 0 0\n")
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break
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while True:
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window=input("Specify the projection window around eF (default unit is Ry, specify eV with -X.XX X.XX eV)\n")
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if float(window.split()[0]) < 0 and float(window.split()[1]) > 0:
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try:
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eV2Ry=1.0/13.60566
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if window.split()[2] == "ev" or window.split()[2] == "eV" or window.split()[2] == "Ev":
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out.write("{0:0.2f} {1:0.2f}".format(float(window.split()[0])*eV2Ry, float(window.split()[1])*eV2Ry))
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except:
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out.write(window)
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break
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else:
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print("The energy window ({}) does not contain the Fermi energy!".format(window))
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print("initialize {} file ok!".format(dirname + ".indmftpr"))
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if __name__ == "__main__":
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write_indmftpr()
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@ -93,6 +93,8 @@ The third number is an optional flag to switch between different modes:
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In all modes the used energy range, i.e. band range, is printed to the
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:program:`dmftproj` output.
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We also provide a simple python script `init_dmftpr` that creates the input file
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interactively with user input in the shell, when executed in the wien2k run dir.
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After setting up the :file:`case.indmftpr` input file, you run:
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`dmftproj`
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