Source code for

# Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany.         #
#                All rights reserved.                                         #
# This file is part of the Masci-tools package.                               #
# (Material science tools)                                                    #
#                                                                             #
# The code is hosted on GitHub at   #
# For further information on the license, see the LICENSE.txt file.           #
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In this module you find the kkrparams class that helps defining the KKR input parameters
Also some defaults for the parameters are defined.
import json
import pathlib
from import open_general

# path of this file
_DIR = pathlib.Path(__file__).parent.resolve()

__copyright__ = ('Copyright (c), 2017, Forschungszentrum Jülich GmbH,'
                 'IAS-1/PGI-1, Germany. All rights reserved.')
__license__ = 'MIT license, see LICENSE.txt file'
__version__ = '1.9.1'
__contributors__ = 'Philipp Rüßmann'

# This defines the default parameters for KKR used in the aiida plugin:
__kkr_default_params__ = {
    'LMAX': 3,  # lmax-cutoff
    'INS': 1,  # use shape corrections (full potential)
    'KSHAPE': 2,  # basically the same information as INS (KSHAPE=2*INS should always hold!)
    'NSPIN': 2,  # spin-polarized calculation (but by default not automatically initialized with external field)
    'RMAX': 10.,  # Madelung sum real-space cutoff
    'GMAX': 100.,  # Madelung sum reciprocal-space cutoff
    'RCLUSTZ': 2.3  # size of screening cluster (in alat units)

# prevent kkrparams to add brackets around these keywords automatically
# case insensitive (converted to upper case)
__forbid_brackets__ = ['USE_INPUT_ALAT']

[docs]class kkrparams: """ Class for creating and handling the parameter input for a KKR calculation Optional keyword arguments are passed to init and stored in values dictionary. Example usage: params = kkrparams(LMAX=3, BRAVAIS=array([[1,0,0], [0,1,0], [0,0,1]])) Alternatively values can be set afterwards either individually with params.set_value('LMAX', 3) or multiple keys at once with params.set_multiple_values(EMIN=-0.5, EMAX=1) Other useful functions - print the description of a keyword: params.get_description([key]) where [key] is a string for a keyword in params.values - print a list of mandatory keywords: params.get_all_mandatory() - print a list of keywords that are set including their value: params.get_set_values() .. note: KKR-units (e.g. atomic units with energy in Ry, length in a_Bohr) are assumed except for the keys'<RBLEFT>', '<RBRIGHT>', 'ZPERIODL', and 'ZPERIODR' which should be given in Ang. units! """ def __init__(self, **kwargs): """ Initialize class instance with containing the attribute values that also have a format, mandatory flags (defaults for KKRcode, changed for example via params_type='voronoi' keyword) and a description. """ # keywords for KKRhost and voronoi (all allowed keys for inputcard) with open(_DIR.joinpath('data_kkrparams/detauls_kkrhost.json'), encoding='utf8') as _f: self._DEFAULT_KEYWORDS_KKR = json.load(_f) # keywords for KKRimp (all allowed settings for config file) with open(_DIR.joinpath('data_kkrparams/detauls_kkrimp.json'), encoding='utf8') as _f: self._DEFAULT_KEYS_KKRIMP = json.load(_f) # make keys upper case (needed internally to equality comparison) self._DEFAULT_KEYWORDS_KKR = {k.upper(): v for k, v in self._DEFAULT_KEYWORDS_KKR.items()} self._DEFAULT_KEYS_KKRIMP = {k.upper(): v for k, v in self._DEFAULT_KEYS_KKRIMP.items()} if 'params_type' in kwargs: self.__params_type = kwargs.pop('params_type') else: #parameter are set for kkr or voronoi code? (changes mandatory flags) self.__params_type = 'kkr' #default value, also possible: 'voronoi', 'kkrimp' valid_types = ['kkr', 'voronoi', 'kkrimp'] if self.__params_type not in valid_types: raise ValueError(f'params_type can only be one of {valid_types} but got {self.__params_type}') # initialize keywords dict if self.__params_type == 'kkrimp': keyw = self._create_keywords_dict_kkrimp(**kwargs) else: keyw = self._create_keywords_dict(**kwargs) #values of keywords: self.values = {} #formatting info self.__format = {} #mandatory flag self._mandatory = {} # description of each key self.__description = {} self.__listargs = None self.__special_formatting = None for key, val in keyw.items(): self.values[key] = val[0] self.__format[key] = val[1] self._mandatory[key] = val[2] self.__description[key] = val[3] # update mandatory set for voronoi, kkrimp cases self._update_mandatory()
[docs] @classmethod def get_KKRcalc_parameter_defaults(cls, silent=False): """ set defaults (defined in header of this file) and returns dict, kkrparams_version """ p = cls() for key, val in __kkr_default_params__.items(): p.set_value(key, val, silent=silent) return dict(p.get_set_values()), __version__
[docs] def get_dict(self, group=None, subgroup=None): """ Returns values dictionary. Prints values belonging to a certain group only if the 'group' argument is one of the following: 'lattice', 'chemistry', 'accuracy', 'external fields', 'scf cycle', 'other' Additionally the subgroups argument allows to print only a subset of all keys in a certain group. The following subgroups are available. - in 'lattice' group '2D mode', 'shape functions' - in 'chemistry' group 'Atom types', 'Exchange-correlation', 'CPA mode', '2D mode' - in 'accuracy' group 'Valence energy contour', 'Semicore energy contour', 'CPA mode', 'Screening clusters', 'Radial solver', 'Ewald summation', 'LLoyd' """ out_dict = self.values #check for grouping group_searchstrings = { 'lattice': 'Description of lattice', 'chemistry': 'Chemistry', 'external fields': 'External fields:', 'accuracy': 'Accuracy', 'scf cycle': 'Self-consistency control:', 'other': ['Running and test options', 'Name of potential and shapefun file'] } subgroups_all = { 'lattice': ['2D mode', 'shape functions'], 'chemistry': ['Atom types', 'Exchange-correlation', 'CPA mode', '2D mode'], 'accuracy': [ 'Valence energy contour', 'Semicore energy contour', 'CPA mode', 'Screening clusters', 'Radial solver', 'Ewald summation', 'LLoyd' ] } if group in ['lattice', 'chemistry', 'accuracy', 'external fields', 'scf cycle', 'other']: print(f'Returning only values belonging to group {group}') tmp_dict = {} for key in out_dict: desc = self.__description[key] key_in_group = False if group_searchstrings[group] != 'other': if group_searchstrings[group] in desc: key_in_group = True else: if group_searchstrings[group][0] in desc or group_searchstrings[group][1] in desc: key_in_group = True if key_in_group: tmp_dict[key] = self.values[key] #check for subgrouping and overwrite tmp_dict accordingly if group in ['lattice', 'chemistry', 'accuracy']: if subgroup in subgroups_all[group]: print(f'Restrict keys additionally to subgroup {subgroup}') tmp_dict2 = {} for key in tmp_dict: desc = self.__description[key] key_in_group = False if subgroup in desc: key_in_group = True if key_in_group: tmp_dict2[key] = self.values[key] tmp_dict = tmp_dict2 # overwrite out_dict with tmp_dict out_dict = tmp_dict return out_dict
def _get_type_from_string(self, fmtstr): """Helper function of get_type""" if 'f' in fmtstr or 'e' in fmtstr: keytype = float elif 'i' in fmtstr: keytype = int elif 'l' in fmtstr: keytype = bool elif 's' in fmtstr: keytype = str else: print('Error: type of keyvalue not found:', fmtstr) raise TypeError(f'Type not found for format string: {fmtstr}') return keytype
[docs] def get_type(self, key): """Extract expected type of 'key' from format info""" try: fmtstr = self.__format[key] except KeyError: fmtstr = None if fmtstr is not None: # simple format or complex pattern simplefmt = True if fmtstr.count('%') > 1: simplefmt = False if simplefmt: keytype = self._get_type_from_string(fmtstr) else: fmtlist = fmtstr.replace('\n', '').replace(' ', '').split('%')[1:] keytype = [] for fmtstr in fmtlist: keytype.append(self._get_type_from_string(fmtstr)) return keytype return None
def _check_valuetype(self, key): """Consistency check if type of value matches expected type from format info""" # this is the type which is expected cmptypes = self.get_type(key) # check if entry is numpy array and change to list automatically: try: tmpval = self.values[key].flatten().tolist() except: # pylint: disable=bare-except tmpval = self.values[key] tmptype = type(tmpval) # get type of value if tmptype == list: valtype = [] for index, val in enumerate(tmpval): if cmptypes == str: tmpval[index] = str(val) # for pytho2/3 compatibility valtype.append(type(val)) else: if cmptypes == str: tmpval = str(tmpval) # for pytho2/3 compatibility tmptype = type(tmpval) valtype = tmptype #print(key, valtype, self.get_type(key)) # check if type matches format info success = True if cmptypes is not None: #print(key, type(valtype), valtype, cmptypes) changed_type_automatically = False if valtype == int and cmptypes == float: changed_type_automatically = True self.values[key] = float(self.values[key]) elif isinstance(valtype, list): for index, current_type in enumerate(valtype): if current_type == int and cmptypes == float: changed_type_automatically = True self.values[key][index] = float(self.values[key][index]) elif valtype != cmptypes and tmpval is not None: success = False print('Error: type of value does not match expected type for ', key, self.values[key], cmptypes, type(self.values[key]), valtype) raise TypeError( 'type of value does not match expected type for key={}; value={}; expected type={}; got type={}'. format(key, self.values[key], cmptypes, type(self.values[key]))) if changed_type_automatically: print( 'Warning: filling value of "%s" with integer but expects float. Converting automatically and continue' % key) return success
[docs] def get_value(self, key): """Gets value of keyword 'key'""" if key not in self.values: print(f'Error key ({key}) not found in values dict! {self.values}') raise KeyError # deal with special cases of runopt and testopt (lists of codewords) if key in ['RUNOPT', 'TESTOPT'] and self.values[key] is None: return [] return self.values[key]
[docs] def set_value(self, key, value, silent=False): """Sets value of keyword 'key'""" if value is None: if not silent: print('Warning setting value None is not permitted!') print(f'Use remove_value function instead! Ignore keyword {key}') else: key = key.upper() # make case insensitive if self.__params_type == 'kkrimp' and key == 'XC': value = self.change_XC_val_kkrimp(value) self.values[key] = value self._check_valuetype(key)
[docs] def remove_value(self, key): """Removes value of keyword 'key', i.e. resets to None""" self.values[key] = None
[docs] def set_multiple_values(self, **kwargs): """Set multiple values (in example value1 and value2 of keywords 'key1' and 'key2') given as key1=value1, key2=value2""" for key, val in kwargs.items(): key2 = self._add_brackets_to_key(key, self.values) #print('setting', key2, kwargs[key]) self.set_value(key2, val)
[docs] def get_set_values(self): """Return a list of all keys/values that are set (i.e. not None)""" set_values = [[key, val] for key, val in self.values.items() if val is not None] if not set_values: print('No values set') return set_values
[docs] def get_all_mandatory(self): """Return a list of mandatory keys""" self._update_mandatory() return [key for key in self.values if self.is_mandatory(key)]
[docs] def is_mandatory(self, key): """Returns mandatory flag (True/False) for keyword 'key'""" return self._mandatory[key]
[docs] def get_description(self, key=None, search=None): # pylint: disable=inconsistent-return-statements """ Returns description of keyword 'key' If 'key' is None, print all descriptions of all available keywords If 'search' is not None, print all keys+descriptions where the search string is found """ if key is not None: return self.__description[key] for key2 in self.values: if search is None or search.lower() in key2.lower() or search.lower() in self.__description[key2].lower(): print(f'{key2:25}', self.__description[key2])
def _create_keywords_dict(self, **kwargs): """ Creates KKR inputcard keywords dictionary and fills entry if value is given in **kwargs entries of keyword dictionary are: 'keyword', [value, format, keyword_mandatory, description] where - 'value' can be a single entry or a list of entries - 'format' contains formatting info - 'keyword_mandatory' is a logical stating if keyword needs to be defined to run a calculation - 'description' is a string containing human redable info about the keyword """ default_keywords = self._DEFAULT_KEYWORDS_KKR for key, val in kwargs.items(): key2 = self._add_brackets_to_key(key, default_keywords) if self.__params_type == 'kkrimp': if key == 'KEXCORE': key2 = 'XC' if key == 'R_LOG': key2 = 'RADIUS_LOGPANELS' if key == 'STRMIX': key2 = 'MIXFAC' if key == 'RUNOPT': key2 = 'RUNFLAG' if key == 'TESTOPT': key2 = 'TESTFLAG' if key == 'NSTEPS': key2 = 'SCFSTEPS' # workaround to fix inconsistency of XC input between host and impurity code if self.__params_type == 'kkrimp' and key2 == 'XC': kwargs[key] = self.change_XC_val_kkrimp(val) # enforce upper case for key2 key2 = key2.upper() if key2 in default_keywords: default_keywords[key2][0] = val else: print(f'Warning: {key2} not part of known keywords, ignore it.') return default_keywords def _update_mandatory(self): """Check if mandatory flags need to be updated if certain keywords are set""" # initialize all mandatory flags to False and update list afterwards for key in self.values: self._mandatory[key] = False runopts = [] if self.values.get('RUNOPT', None) is not None: for runopt in self.values['RUNOPT']: runopts.append(runopt.strip()) #For a KKR calculation these keywords are always mandatory: mandatory_list = ['ALATBASIS', 'BRAVAIS', 'NAEZ', '<RBASIS>', 'NSPIN', 'LMAX', 'RMAX', 'GMAX', '<ZATOM>'] if self.values.get('NPOL', None) is not None and self.values['NPOL'] != 0: mandatory_list += ['EMIN'] #Mandatory in 2D if self.values.get('INTERFACE', None): mandatory_list += ['<NLBASIS>', '<RBLEFT>', 'ZPERIODL', '<NRBASIS>', '<RBRIGHT>', 'ZPERIODR'] #Mandatory in LDA+U if 'NAT_LDAU' in self.values and 'LDAU' in runopts: mandatory_list += ['NAT_LDAU', 'LDAU_PARA'] #Mandatory in CPA if self.values.get('NATYP', None) is not None and self.values['NATYP'] > self.values['NAEZ']: mandatory_list += ['NATYP', '<SITE>', '<CPA-CONC>'] #Mandatory in SEMICORE if 'EBOTSEMI' in self.values and 'SEMICORE' in runopts: mandatory_list += ['EBOTSEMI', 'EMUSEMI', 'TKSEMI', 'NPOLSEMI', 'N1SEMI', 'N2SEMI', 'N3SEMI', 'FSEMICORE'] if self.values['INS'] == 1 and 'WRITEALL' not in runopts: mandatory_list += ['<SHAPE>'] for key in mandatory_list: self._mandatory[key] = True # overwrite if mandatory list needs to be changed (determined from value of self.__params_type): if self.__params_type == 'voronoi': self._update_mandatory_voronoi() if self.__params_type == 'kkrimp': self._update_mandatory_kkrimp() def _check_mandatory(self): """Check if all mandatory keywords are set""" self._update_mandatory() for key, value in self.values.items(): if self.is_mandatory(key) and value is None: print('Error not all mandatory keys are set!') set_of_mandatory = set(self.get_all_mandatory()) set_of_keys = {key[0] for key in self.get_set_values()} print(set_of_mandatory - set_of_keys, 'missing') raise ValueError(f'Missing mandatory key(s): {set_of_mandatory - set_of_keys}') def _check_array_consistency(self): """Check all keys in __listargs if they match their specification (mostly 1D array, except for special cases e.g. <RBASIS>)""" from numpy import array, ndarray vec3_entries = ['<RBASIS>', '<RBLEFT>', '<RBRIGHT>', 'ZPERIODL', 'ZPERIODR'] #success = [True] for key, listarg in self.__listargs.items(): if self.values[key] is not None: tmpsuccess = True if self.verbose: print('checking', key, self.values[key], self.__listargs[key]) # pylint: disable=unnecessary-dict-index-lookup if not isinstance(self.values[key], (list, ndarray)): self.values[key] = array([self.values[key]]) if isinstance(listarg, tuple): cmpdims = listarg else: cmpdims = (listarg,) if key in vec3_entries: cmpdims = (listarg, 3) # automatically convert if naez==1 and only 1D array is given if listarg == 1 and len(array(self.values[key]).shape) == 1 and key not in ['ZPERIODL', 'ZPERIODR']: print(f'Warning: expected 2D array for {key} but got 1D array, converting automatically') self.values[key] = array([self.values[key]]) tmpdims = array(self.values[key]).shape if tmpdims[0] != cmpdims[0]: tmpsuccess = False if len(tmpdims) == 2 and tmpdims[1] != cmpdims[1]: tmpsuccess = False #success.append(tmpsuccess) if not tmpsuccess: print('check consistency:', key, self.values[key], cmpdims, tmpdims, tmpsuccess) raise TypeError(f'Error: array input not consistent for key {key}') def _check_input_consistency(self, set_lists_only=False, verbose=False): """Check consistency of input, to be done before wrinting to inputcard""" from numpy import array self.verbose = verbose # pylint: disable=attribute-defined-outside-init # first check if all mandatory values are there if not set_lists_only: self._check_mandatory() # lists of array arguments if self.__params_type != 'kkrimp': keywords = self.values naez = keywords['NAEZ'] if keywords['NATYP'] is not None: natyp = keywords['NATYP'] else: natyp = keywords['NAEZ'] if keywords['<NLBASIS>'] is not None: nlbasis = keywords['<NLBASIS>'] else: nlbasis = 1 if keywords['<NRBASIS>'] is not None: nrbasis = keywords['<NRBASIS>'] else: nrbasis = 1 lmax = keywords['LMAX'] num_triplet = keywords['<BDG_NUM_TRIPLET_CHANNELS>'] #yapf: disable listargs = dict([ ['BZDIVIDE', 3], ['ZPERIODL', 3], ['ZPERIODR', 3], ['LDAU_PARA', 5], ['CPAINFO', 2], ['<DELTAE>', 2], ['FILES', 2], ['DECIFILES', 2] ]) if naez is not None: for key in ['<RBASIS>', '<RMTCORE>', '<MTWAU>', '<MTWAL>']: listargs[key] = naez if natyp is not None: for key in ['<SHAPE>', '<ZATOM>', '<SOCSCL>', '<SITE>', '<CPA-CONC>', 'XINIPOL', '<RMTREF>', '<FPRADIUS>', '<AT_SCALE_BDG>', '<PHASE_BDG>']: listargs[key] = natyp if nlbasis is not None: for key in ['<RBLEFT>', '<KAOEZL>', '<RMTREFL>', '<RBLEFT>', '<LFMTWAU>', '<LFMTWAL>']: listargs[key] = nlbasis if nrbasis is not None: for key in ['<RBRIGHT>', '<KAOEZR>', '<RMTREFR>', '<RBRIGHT>', '<RTMTWAU>', '<RTMTWAL>']: listargs[key] = nrbasis if lmax is not None: listargs['<LM_SCALE_BDG>'] = (lmax + 1)**2 if num_triplet is not None: listargs['<BDG_TRIPLET_LAMBDAS>'] = (num_triplet, 4) listargs['<BDG_TRIPLET_DVEC>'] = (num_triplet, 3) listargs['<BDG_TRIPLET_DELTA0>'] = num_triplet #yapf: enable # deal with special stuff for voronoi: if self.__params_type == 'voronoi': listargs['<RMTCORE>'] = naez self.update_to_voronoi() special_formatting = ['BRAVAIS', 'RUNOPT', 'TESTOPT', 'FILES', 'DECIFILES', 'JIJSITEI', 'JIJSITEJ'] else: special_formatting = ['RUNFLAG', 'TESTFLAG'] listargs = dict([['HFIELD', 2]]) self.__special_formatting = special_formatting self.__listargs = listargs print('listargs:', listargs) print('special_formatting:', special_formatting) # ruturn after setting __special_formatting and __listargs lists if set_lists_only: return # check for consistency of array arguments self._check_array_consistency() if self.__params_type != 'kkrimp': # some special checks bulkmode = False set_values = [key[0] for key in self.get_set_values()] if 'INTERFACE' not in set_values or self.values['INTERFACE']: bulkmode = True bravais = array(self.values['BRAVAIS']) if bulkmode and sum(bravais[2]**2) == 0: print("Error: 'BRAVAIS' matches 2D calculation but 'INTERFACE' is not set to True!") raise ValueError # check if KSHAPE and INS are consistent and add missing values automatically # WARNING: KSHAPE should be 2*INS !!! if 'INS' not in set_values and 'KSHAPE' in set_values: self.set_value('INS', self.get_value('KSHAPE') // 2) print(f"setting INS automatically with KSHAPE value ({self.get_value('KSHAPE') // 2})") elif 'INS' in set_values and 'KSHAPE' not in set_values: self.set_value('KSHAPE', self.get_value('INS') * 2) print(f"setting KSHAPE automatically with INS value ({self.get_value('INS') * 2})") elif 'INS' in set_values and 'KSHAPE' in set_values: ins = self.get_value('INS') kshape = self.get_value('KSHAPE') if (ins != 0 and kshape == 0) or (ins == 0 and kshape != 0): print( "Error: values of 'INS' and 'KSHAPE' are both found but are inconsistent (should be 0/0 or 1/2)" ) raise ValueError('INS,KSHAPE mismatch')
[docs] def fill_keywords_to_inputfile(self, is_voro_calc=False, output='inputcard', no_check=False, verbose=False): """ Fill new inputcard with keywords/values automatically check for input consistency (can be disabled by the no_check input) if is_voro_calc==True change mandatory list to match voronoi code, default is KKRcode """ from numpy import array # first check input consistency if is_voro_calc: self.__params_type = 'voronoi' # check for inconsistencies in input before writing file self._check_input_consistency(set_lists_only=no_check, verbose=verbose) #rename for easy reference keywords = self.values keyfmts = self.__format if self.__params_type != 'kkrimp': sorted_keylist = [ #run/testopts 'RUNOPT', 'TESTOPT', #lattice: 'ALATBASIS', 'BRAVAIS', 'NAEZ', 'CARTESIAN', '<RBASIS>', 'INTERFACE', '<NLBASIS>', '<RBLEFT>', 'ZPERIODL', '<NRBASIS>', '<RBRIGHT>', 'ZPERIODR', 'KSHAPE', '<SHAPE>', # chemistry 'NSPIN', 'KVREL', 'KEXCOR', 'LAMBDA_XC', 'NAT_LDAU', 'LDAU_PARA', 'KREADLDAU', '<ZATOM>', '<SOCSCL>', 'NATYP', '<SITE>', '<CPA-CONC>', '<KAOEZL>', '<KAOEZR>', # external fields 'LINIPOL', 'HFIELD', 'XINIPOL', 'VCONST', # accuracy 'LMAX', 'BZDIVIDE', 'EMIN', 'EMAX', 'TEMPR', 'NPT1', 'NPT2', 'NPT3', 'NPOL', 'EBOTSEMI', 'EMUSEMI', 'TKSEMI', 'NPOLSEMI', 'N1SEMI', 'N2SEMI', 'N3SEMI', 'FSEMICORE', 'CPAINFO', 'RCLUSTZ', 'RCLUSTXY', '<RMTREF>', 'NLEFTHOS', '<RMTREFL>', 'NRIGHTHO', '<RMTREFR>', 'INS', 'ICST', 'R_LOG', 'NPAN_LOG', 'NPAN_EQ', 'NCHEB', '<FPRADIUS>', 'RMAX', 'GMAX', '<LLOYD>', '<DELTAE>', '<TOLRDIF>', # scf cycle 'NSTEPS', 'IMIX', 'STRMIX', 'ITDBRY', 'FCM', 'BRYMIX', 'QBOUND', #file names 'FILES', 'DECIFILES' ] else: sorted_keylist = [ 'RUNFLAG', 'TESTFLAG', 'INS', 'KVREL', 'NSPIN', 'SCFSTEPS', 'IMIX', 'ITDBRY', 'MIXFAC', 'BRYMIX', 'QBOUND', 'XC', 'ICST', 'SPINORBIT', 'NCOLL', 'NPAN_LOGPANELFAC', 'RADIUS_LOGPANELS', 'RADIUS_MIN', 'NPAN_LOG', 'NPAN_EQ', 'NCHEB', 'HFIELD', 'CALCORBITALMOMENT', 'CALCFORCE', 'CALCJIJMAT' ] #add everything that was forgotten in sorted_keylist above for key in list(keywords.keys()): if key not in sorted_keylist: sorted_keylist += [key] # set accuracy of float writeouts # ensure high enough precision in inputcard writeout, limit to 12 places everything else is overkill for key in list(keyfmts.keys()): keyfmts[key] = keyfmts[key].replace('%f', '%21.12f') # write all set keys to file tmpl = '' for key in sorted_keylist: if keywords[key] is not None: if verbose: print('writing', key, keywords[key]) # go through different formatting options (first normal case then special cases) if key not in self.__listargs and key not in self.__special_formatting: tmpfmt = keyfmts[key].replace('%l', '%s') try: if self.__params_type == 'kkrimp' and key == 'XC': # workaround to fix inconsistency of XC input between host and impurity code keywords[key] = self.change_XC_val_kkrimp(keywords[key]) repltxt = tmpfmt % (keywords[key]) except: # pylint: disable=bare-except #print(key, tmpfmt, keywords[key]) repltxt = '' for index, fmt in enumerate(tmpfmt): repltxt += ' ' + fmt % (keywords[key][index]) tmpl += f'{key}= {repltxt}\n' elif key == 'BRAVAIS': self.values[key] = array(self.values[key]) tmpl += ('BRAVAIS\n' + keyfmts[key] + '\n') % (self.values[key][0, 0], self.values[key][0, 1], self.values[key][0, 2], self.values[key][1, 0], self.values[key][1, 1], self.values[key][1, 2], self.values[key][2, 0], self.values[key][2, 1], self.values[key][2, 2]) elif key == 'RUNOPT': runops = keywords[key] tmpl += 'RUNOPT\n' for op in runops: nblanks = 8 - len(op) if nblanks < 0: print(f'WARNING for replacement of RUNOPTION {op}: too long?') print(f'RUNOPT {op} is ignored and was not set!') else: op = op + ' ' * nblanks tmpl += op tmpl += '\n' elif key == 'TESTOPT': testops = keywords[key] tmpl += 'TESTOPT\n' for index, op in enumerate(testops): nblanks = 8 - len(op) if nblanks < 0: print(f'WARNING for replacement of TESTOPTION {op}: too long?') print(f'TESTOPT {op} is ignored and was not set!') else: op = op + ' ' * nblanks tmpl += op if index == 8: tmpl += '\n' tmpl += '\n' elif key == 'XINIPOL': tmpl += f'{key}=' for ival in range(len(self.values[key])): tmpl += f' {keyfmts[key]}' % self.values[key][ival] tmpl += '\n' elif key == 'FILES': files_changed = 0 if self.values[key][0] == '': self.values[key][0] = 'potential' else: files_changed += 1 if self.values[key][1] == '': self.values[key][1] = 'shapefun' else: files_changed += 1 if files_changed > 0 or 'DECIFILES' in self.values: # force writing FILES line if DECIFILES should be set if files_changed > 0: print( 'Warning: Changing file name of potential file to "%s" and of shapefunction file to "%s"' % (self.values[key][0], self.values[key][1])) tmpl += 'FILES\n' tmpl += '\n' tmpl += f'{self.values[key][0]}\n' tmpl += '\n' tmpl += f'{self.values[key][1]}\n' tmpl += 'scoef\n' elif key == 'DECIFILES': tmpl += 'DECIFILES\n' tmpl += f'{self.values[key][0]}\n' tmpl += f'{self.values[key][1]}\n' elif key in ['JIJSITEI', 'JIJSITEJ']: tmpl += f'{key}= ' jijsite = self.values[key] tmpl += '%i ' % jijsite[0] for isite in range(jijsite[0]): tmpl += '%i ' % jijsite[1 + isite] tmpl += '\n' elif self.__params_type == 'kkrimp' and key == 'RUNFLAG' or key == 'TESTFLAG': # for kkrimp ops = keywords[key] tmpl += f'{key}=' if ops: tmpl += ' ' + ' '.join(map(str, ops)) tmpl += '\n' elif key in self.__listargs: if verbose: print('key is in listargs', key) # keys that have array values if key in ['<RBASIS>', '<RBLEFT>', '<RBRIGHT>']: # RBASIS needs special formatting since three numbers are filled per line tmpl += f'{key}\n' for ival in range(self.__listargs[key]): tmpl += (keyfmts[key] + '\n') % (self.values[key][ival][0], self.values[key][ival][1], self.values[key][ival][2]) elif key in ['<BDG_TRIPLET_LAMBDAS>']: # 4 values per line tmpl += f'{key}\n' for ival in range(self.__listargs[key][0]): tmpl += (' ' + keyfmts[key] + '\n') % (self.values[key][ival][0], self.values[key][ival][1], self.values[key][ival][2], self.values[key][ival][3]) elif key in ['<BDG_TRIPLET_DVEC>']: # 3 values per line tmpl += f'{key}\n' for ival in range(self.__listargs[key][0]): tmpl += (' ' + keyfmts[key] + '\n') % ( self.values[key][ival][0], self.values[key][ival][1], self.values[key][ival][2]) elif key in ['CPAINFO', '<DELTAE>']: tmpl += f'{key}= ' tmpl += (keyfmts[key] + '\n') % (self.values[key][0], self.values[key][1]) elif key in ['BZDIVIDE', 'ZPERIODL', 'ZPERIODR']: tmpl += f'{key}= ' tmpl += (keyfmts[key] + '\n') % (self.values[key][0], self.values[key][1], self.values[key][2]) elif key in ['LDAU_PARA']: tmpl += f'{key}= ' tmpl += (keyfmts[key] + '\n') % (self.values[key][0], self.values[key][1], self.values[key][2], self.values[key][3], self.values[key][4]) elif self.__params_type == 'kkrimp' and key in ['HFIELD']: # for kkrimp tmpl += f'{key}= ' tmpl += (keyfmts[key] + '\n') % (self.values[key][0], self.values[key][1]) else: #print(key, self.__listargs[key], len(self.values[key])) tmpl += f'{key}\n' for ival in range(self.__listargs[key]): tmpl += (keyfmts[key] + '\n') % (self.values[key][ival]) else: print(f'Error trying to write keyword {key} but writing failed!') raise ValueError # to make inputcard more readable insert some blank lines after certain keys if self.__params_type == 'kkrimp': breaklines = ['TESTFLAG', 'NSPIN', 'QBOUND', 'NCHEB', 'HFIELD'] else: breaklines = [ 'TESTOPT', 'CARTESIAN', '<RBASIS>', 'ZPERIODL', 'ZPERIODR', '<SHAPE>', 'KREADLDAU', '<ZATOM>', '<SOCSCL>', '<CPA-CONC>', '<KAOEZR>', 'VCONST', 'BZDIVIDE', 'FSEMICORE', 'CPAINFO', 'RCLUSTXY', '<RMTREF>', '<RMTREFR>', 'ICST', '<FPRADIUS>', 'GMAX', '<TOLRDIF>', 'QBOUND' ] if key in breaklines: tmpl += '\n' # finally write to file with open_general(output, 'w') as f: f.write(tmpl)
[docs] def read_keywords_from_inputcard(self, inputcard='inputcard', verbose=False): """ Read list of keywords from inputcard and extract values to keywords dict :example usage: p = kkrparams(); p.read_keywords_from_inputcard('inputcard') :note: converts '<RBLEFT>', '<RBRIGHT>', 'ZPERIODL', and 'ZPERIODR' automatically to Ang. units! """ from numpy import shape, array from import get_aBohr2Ang debug = False if verbose: print(f'start reading {inputcard}') debug = True with open_general(inputcard, 'r') as f: txt = f.readlines() keywords = self.values keyfmts = self.__format #TODO loop over known keywords and fill with values found in inputcard # first read array dimensions read_first = ['NAEZ', 'NATYP', '<NLBASIS>', '<NRBASIS>', 'LMAX'] read_already = [] for key in read_first: valtxt = self._find_value(key, txt, debug=debug) if valtxt is None: # try to read key without '<', '>' valtxt = self._find_value(key.replace('<', '').replace('>', ''), txt, debug=debug) # now set value in kkrparams if valtxt is not None: value = self.get_type(key)(valtxt) self.set_value(key, value) read_already.append(key) # then set self.__special_formatting and self.__listargs in _check_input_consistency # needs NAEZ, NATYP, NLBASIS, NRBASIS to be set to get array dimensions correct self._check_input_consistency(set_lists_only=True, verbose=verbose) # try to read keywords from inputcard and fill self.values for key in keywords: if key not in read_already: item, num = 1, 1 # starting column and number of columns that are read in if keyfmts[key].count('%') > 1: num = keyfmts[key].count('%') if key not in self.__special_formatting: # determine if more than one line is read in if key in self.__listargs and key not in ['ZPERIODL', 'ZPERIODR', 'BZDIVIDE']: itmp = self.__listargs[key] if itmp is None: itmp = 0 lines = list(range(1, itmp + 1)) else: lines = [1] else: # special formatting keys if key == 'RUNOPT': lines = [1] num = 8 keyfmts[key] = '%s%s%s%s%s%s%s%s' elif key == 'TESTOPT': lines = [1, 2] num = 8 keyfmts[key] = '%s%s%s%s%s%s%s%s' elif key == 'BRAVAIS': lines = [1, 2, 3] num = 3 keyfmts[key] = '%f %f %f' elif key == 'BZDIVIDE': lines = [1] num = 3 keyfmts[key] = '%f' elif key == 'FILES': lines = [2, 4] num = 1 keyfmts[key] = '%s' elif key == 'DECIFILES': lines = [1, 2] num = 1 keyfmts[key] = '%s' # read in all lines for this key values = [] for iline in lines: valtxt = self._find_value(key, txt, iline, item, num, debug=debug) if valtxt is not None: # first deal with run and testopts (needs to spearate keys) if key in ('RUNOPT', 'TESTOPT'): valtxt = self.split_kkr_options(valtxt) # then continue with valtxt if isinstance(valtxt, list): tmp = [] for index, value in enumerate(valtxt): tmptype = self.get_type(key)[index] if tmptype == float and ('d' in value or 'D' in value): valtxt[index] = value.replace('d', 'e').replace('D', 'e') tmp.append(tmptype(value)) else: tmptype = self.get_type(key) if tmptype == float and ('d' in valtxt or 'D' in valtxt): valtxt = valtxt.replace('d', 'e').replace('D', 'e') if tmptype == bool: if valtxt.upper() in ['F', 'FALSE', '.FALSE.', 'NO', '0']: valtxt = '' # only empty string evaluates to False!!! else: valtxt = 'True' tmp = tmptype(valtxt) values.append(tmp) if len(values) == 1: values = values[0] if key == 'TESTOPT': # flatten list if shape(values)[0] == 2 and isinstance(values[0], list): tmp = [] for itmp in values: for ii in itmp: tmp.append(ii) values = tmp # finally set values in kkrparams object if values != []: self.set_value(key, values) # finally check if some input of the old style was given and read it in natyp = self.get_value('NATYP') if natyp is None: if debug: print('set NATYP=NAEZ') natyp = self.get_value('NAEZ') # look for old RBASIS input style if self.get_value('<RBASIS>') is None: if debug: print('look for RBASIS instead of <RBASIS>') rbasis = [] for iatom in range(natyp): rbasis.append([float(i) for i in self._find_value('RBASIS', txt, 1 + iatom, 1, 3, debug=debug)]) self.set_value('<RBASIS>', rbasis) # look for old atominfo input style atominfo_c = self._find_value('ATOMINFOC', txt, 2, debug=debug) if atominfo_c is None: atominfo_c = False else: atominfo_c = True atominfo = self._find_value('ATOMINFO', txt, 2, debug=debug) if atominfo is None: atominfo = False else: atominfo = True tmp = [] if atominfo_c: if debug: print('read ATOMINFOC') for iatom in range(natyp): tmp.append(self._find_value('ATOMINFOC', txt, 2 + iatom, 1, 14, debug=debug)) elif atominfo: if debug: print('read ATOMINFO') for iatom in range(natyp): tmp.append(self._find_value('ATOMINFO', txt, 2 + iatom, 1, 12, debug=debug)) if atominfo_c or atominfo: tmp = array(tmp) cls_list = [int(i) for i in tmp[:, 6]] self.set_multiple_values(ZATOM=[float(i) for i in tmp[:, 0]], SHAPE=[int(i) for i in tmp[:, 8]], RMTREF=[float(i) for i in tmp[:, 11]]) if atominfo_c: self.set_value('SITE', [int(i) for i in tmp[:, 12]]) self.set_value('<CPA-CONC>', [float(i) for i in tmp[:, 13]]) else: cls_list = list(range(1, natyp + 1)) # look for old left/right basis input style if self.get_value('INTERFACE'): leftbasis = self._find_value('LEFTBASIS', txt, debug=debug) if leftbasis is None: leftbasis = False else: leftbasis = True nlbasis = self.get_value('<NLBASIS>') rightbasis = self._find_value('RIGHBASIS', txt, debug=debug) # RIGHBASIS is no typo!! if rightbasis is None: rightbasis = False else: rightbasis = True nrbasis = self.get_value('<NRBASIS>') if leftbasis: tmp = [] for iatom in range(nlbasis): tmp.append(self._find_value('LEFTBASIS', txt, 1 + iatom, 1, 5, debug=debug)) tmp = array(tmp) self.set_multiple_values(RBLEFT=[[float(i[j]) for j in range(3)] for i in tmp[:, 0:3]], KAOEZL=[int(i) for i in tmp[:, 3]]) tmp2 = [] for icls in tmp[:, 3]: rmtref = self.get_value('<RMTREF>')[cls_list.index(int(icls))] tmp2.append(rmtref) self.set_value('<RMTREFL>', tmp2) if rightbasis: tmp = [] for iatom in range(nrbasis): tmp.append(self._find_value('RIGHBASIS', txt, 1 + iatom, 1, 5, debug=debug)) tmp = array(tmp) self.set_multiple_values(RBRIGHT=[[float(i[j]) for j in range(3)] for i in tmp[:, 0:3]], KAOEZR=[int(i) for i in tmp[:, 3]]) tmp2 = [] for icls in tmp[:, 3]: rmtref = self.get_value('<RMTREF>')[cls_list.index(int(icls))] tmp2.append(rmtref) self.set_value('<RMTREFR>', tmp2) # convert RBLEFT etc. from alat units to Ang. units (this is assumed in generate_inputcard) rbl = self.get_value('<RBLEFT>') rbr = self.get_value('<RBRIGHT>') zper_l = self.get_value('ZPERIODL') zper_r = self.get_value('ZPERIODR') alat2ang = self.get_value('ALATBASIS') if alat2ang is not None: alat2ang *= get_aBohr2Ang() if rbl is not None: self.set_value('<RBLEFT>', array(rbl) * alat2ang) if rbr is not None: self.set_value('<RBRIGHT>', array(rbr) * alat2ang) if zper_l is not None: self.set_value('ZPERIODL', array(zper_l) * alat2ang) if zper_r is not None: self.set_value('ZPERIODR', array(zper_r) * alat2ang) if debug: print(f'extracted parameters: {self.get_set_values()}')
def _find_value(self, charkey, txt, line=1, item=1, num=1, debug=False): """ Search charkey in txt and return value string parameter, input :: charkey string that is search in txt parameter, input :: txt text that is searched (output of readlines) parameter, input, optional :: line index in which line to start reading after key was found parameter, input, optional :: item index which column is read parameter, input, optional :: num number of column that are read returns :: valtxt string or list of strings depending on num setting """ if debug: print(f'find_value: {charkey}') try: iline = [ii for ii in range(len(txt)) if charkey in txt[ii]][0] except IndexError: iline = None if iline is not None: txtline = txt[iline] chkeq = charkey + '=' if chkeq in txtline: valtxt = txtline.split(chkeq)[1].split()[item - 1:item - 1 + num] else: nextline = txt[iline + line] startpos = txtline.index(charkey) valtxt = nextline[startpos:].split()[item - 1:item - 1 + num] if debug: print(f'find_value found {valtxt}') if num == 1: return valtxt[0] return valtxt return None # redefine _update_mandatory for voronoi code def _update_mandatory_voronoi(self): """Change mandatory flags to match requirements of voronoi code""" # initialize all mandatory flags to False and update list afterwards for key in list(self.values.keys()): self._mandatory[key] = False runopts = [] if self.values['RUNOPT'] is not None: for runopt in self.values['RUNOPT']: runopts.append(runopt.strip()) #For a KKR calculation these keywords are always mandatory: mandatory_list = ['ALATBASIS', 'BRAVAIS', 'NAEZ', '<RBASIS>', 'NSPIN', 'LMAX', 'RCLUSTZ', '<ZATOM>'] #Mandatory in 2D if self.values['INTERFACE']: mandatory_list += ['<NLBASIS>', '<RBLEFT>', 'ZPERIODL', '<NRBASIS>', '<RBRIGHT>', 'ZPERIODR'] #Mandatory in CPA if self.values['NATYP'] is not None and self.values['NATYP'] > self.values['NAEZ']: mandatory_list += ['NATYP', '<SITE>', '<CPA-CONC>'] for key in mandatory_list: self._mandatory[key] = True # redefine _update_mandatory for kkrim code def _update_mandatory_kkrimp(self): """Change mandatory flags to match requirements of kkrimp code""" # initialize all mandatory flags to False and update list afterwards for key in list(self.values.keys()): self._mandatory[key] = False runopts = [] if self.values.get('RUNOPT', None) is not None: for runopt in self.values['RUNOPT']: runopts.append(runopt.strip()) #For a KKR calculation these keywords are always mandatory: mandatory_list = [] for key in mandatory_list: self._mandatory[key] = True
[docs] def get_missing_keys(self, use_aiida=False): """Find list of mandatory keys that are not yet set""" setlist = list(dict(self.get_set_values()).keys()) manlist = self.get_all_mandatory() missing = [] autoset_list = ['BRAVAIS', '<RBASIS>', '<ZATOM>', 'ALATBASIS', 'NAEZ', '<SHAPE>', 'EMIN', 'RCLUSTZ'] if self.__params_type == 'voronoi': autoset_list = ['BRAVAIS', '<RBASIS>', '<ZATOM>', 'ALATBASIS', 'NAEZ'] for key in manlist: if key not in setlist: if not use_aiida: missing.append(key) else: if key not in autoset_list: missing.append(key) return missing
[docs] def update_to_voronoi(self): """ Update parameter settings to match voronoi specification. Sets self.__params_type and calls _update_mandatory_voronoi() """ self.__params_type = 'voronoi' self._update_mandatory_voronoi()
[docs] def update_to_kkrimp(self): """ Update parameter settings to match kkrimp specification. Sets self.__params_type and calls _update_mandatory_kkrimp() """ self.__params_type = 'kkrimp' self._update_mandatory_kkrimp()
def _create_keywords_dict_kkrimp(self, **kwargs): """ Like create_keywords_dict but for changed keys of impurity code """ default_keywords = self._DEFAULT_KEYS_KKRIMP for key, val in kwargs.items(): key2 = self._add_brackets_to_key(key, default_keywords) default_keywords[key2][0] = val return default_keywords
[docs] @staticmethod def split_kkr_options(valtxt): """ Split keywords after fixed length of 8 :param valtxt: list of strings or single string :returns: List of keywords of maximal length 8 """ if not isinstance(valtxt, list): valtxt = [valtxt] valtxt_tmp = [] for itmp in valtxt: if len(itmp) > 8: Nsplitoff = int(len(itmp) // 8) for ii in range(Nsplitoff): itmp_splitoff = itmp[ii * 8:(ii + 1) * 8] valtxt_tmp.append(itmp_splitoff) itmp_splitoff = itmp[Nsplitoff * 8:] valtxt_tmp.append(itmp_splitoff) else: valtxt_tmp.append(itmp) valtxt = valtxt_tmp return valtxt
[docs] def items(self): """make kkrparams.items() work""" return list(self.get_dict().items())
[docs] def change_XC_val_kkrimp(self, val): """Convert integer value of KKRhost KEXCOR input to KKRimp XC string input.""" if isinstance(val, int): if val == 0: val = 'LDA-MJW' if val == 1: val = 'LDA-vBH' if val == 2: val = 'LDA-VWN' if val == 3: val = 'GGA-PW91' if val == 4: val = 'GGA-PBE' if val == 5: val = 'GGA-PBEsol' return val
def _add_brackets_to_key(self, key, key_dict): """Put '<' and '>' around the key expect for special keys defined in `__forbid_brackets__` list.""" if self.__params_type == 'kkrimp': # skip this for the parameters for KKRimp return key key2 = key if key.upper() not in key_dict and key.upper() not in __forbid_brackets__: key2 = '<' + key + '>' return key2