diff --git a/bin/CMakeLists.txt b/bin/CMakeLists.txt index 0d5af60b..8e0eb094 100644 --- a/bin/CMakeLists.txt +++ b/bin/CMakeLists.txt @@ -7,3 +7,7 @@ configure_file(vasp_dmft.in vasp_dmft) install(FILES ${CMAKE_CURRENT_BINARY_DIR}/vasp_dmft DESTINATION bin PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE) +configure_file(init_dmftpr.in init_dmftpr) +install(FILES ${CMAKE_CURRENT_BINARY_DIR}/init_dmftpr DESTINATION bin + PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE) + diff --git a/bin/init_dmftpr.in b/bin/init_dmftpr.in new file mode 100755 index 00000000..ec572315 --- /dev/null +++ b/bin/init_dmftpr.in @@ -0,0 +1,124 @@ +#!/usr/bin/env python +import glob, sys, os +from numpy import array + +def write_indmftpr(): + """ + Usage: init_dmftpr + + **case.struct file is required for this script.** + + An interactive script to generate the input file (case.indmftpr) for + the dmftproj program. + """ + 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")) + 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") + 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/fromfile)\n".format(atom+1, species[atom])) + if sph_harm in ["cubic", "complex", "fromfile"]: + out.write(sph_harm+"\n") + if sph_harm == "fromfile": + filename=input("name of file defining the basis?\n") + if len(filename) < 25: # name of file must be less than 25 characters + out.write(filename) + else: + print("{} is too long!".format(filename)) + rename=input("Rename the file to: \n") + if os.path.isfile(filename): + os.rename(filename, rename) + out.write(rename+"\n") + else: + print("{} could not be found in the current directory!".format(filename)) + sys.exit(1) + 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") + 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.)") + 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]) + if len(non_corr) > 0: + for p in non_corr: projectors += array(orbitals[p]) + out.write(" ".join(list(map(str, projectors)))+"\n") + break + to_write = "0 0 0 0\n" + if proj == "d": + irrep=input("Split this orbital into it's irreps? (t2g/eg/n)\n") + if irrep == "t2g": + to_write = "0 0 2 0\n01\n" + elif irrep == "eg": + to_write = "0 0 2 0\n10\n" + + soc=input("Do you want to include soc? (y/n)\n") + if soc == "y": + if proj=="d" and ( 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") + 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 (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: + 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)) + print("initialize {} file ok!".format(dirname + ".indmftpr")) + + +if __name__ == "__main__": + write_indmftpr() diff --git a/doc/guide/conv_wien2k.rst b/doc/guide/conv_wien2k.rst index ff37042a..895bdaa0 100644 --- a/doc/guide/conv_wien2k.rst +++ b/doc/guide/conv_wien2k.rst @@ -93,6 +93,8 @@ The third number is an optional flag to switch between different modes: In all modes the used energy range, i.e. band range, is printed to the :program:`dmftproj` output. +We also provide a simple python script `init_dmftpr` that creates the input file +interactively with user input in the shell, when executed in the wien2k run dir. After setting up the :file:`case.indmftpr` input file, you run: `dmftproj`