Merge branch 'develop' of https://github.com/JuDFTteam/aiida-kkr into…

… develop

aiida_kkr/tools/__init__.py

@@ -19,7 +19,7 @@
 from .neworder_potential import *
 from .find_parent import get_calc_from_remote, get_remote, get_parent
 from .bdg_tools import get_anomalous_density_data
-from .ldau import get_ldaupot_text
+from .ldau import *
 
 
 # expose structure finder from VoronoiCalculation

aiida_kkr/tools/combine_imps.py

@@ -15,11 +15,12 @@
     pos_exists_already, get_inplane_neighbor, get_scoef_single_imp, get_zimp, combine_clusters,
     create_combined_imp_info, create_combined_imp_info_cf
 )
+from aiida_kkr.tools import get_ldaumatrices, get_LDAU_initmatrices_dict
 
 __copyright__ = (u'Copyright (c), 2020, Forschungszentrum Jülich GmbH, '
                  'IAS-1/PGI-1, Germany. All rights reserved.')
 __license__ = 'MIT license, see LICENSE.txt file'
-__version__ = '0.3.3'
+__version__ = '0.3.4'
 __contributors__ = (u'Philipp Rüßmann, David Antognini Silva')
 
 # activate debug writeout
@@ -235,40 +236,6 @@ def combine_potentials_cf(kickout_info, pot_imp1, pot_imp2, nspin_node):
     return combine_potentials(kickout_info, pot_imp1, pot_imp2, nspin_node)
 
 
-def get_ldaumatrices(retrieved):
-    """
-    Take retrieved folder of KkrimpCalculation and extract ldaupot file
-    If it exists we extract the LDAU matrices 'wldau', 'uldau' and 'phi'
-    """
-    has_ldaupot_file = False
-    txt_dict_ldaumats = {}
-
-    # create Sandbox to extract ldaupot file there
-    with SandboxFolder() as tempfolder:
-        # extract ldaupot file to tempfolder if it exists
-        has_ldaupot_file = KkrimpCalculation.get_ldaupot_from_retrieved(retrieved, tempfolder)
-        # now read ldau matrices and store in txt_dict_ldaumats
-        if has_ldaupot_file:
-            with tempfolder.open(KkrimpCalculation._LDAUPOT + '_old') as ldaupot_file:
-                # read file and look for keywords to identify where matrices are stored in the file
-                txt = ldaupot_file.readlines()
-                ii = 0
-                for line in txt:
-                    if 'wldau' in line:
-                        iwldau = ii
-                    if 'uldau' in line:
-                        iuldau = ii
-                    if 'phi' in line:
-                        iphi = ii
-                    ii += 1
-                # save matrices to output dict
-                txt_dict_ldaumats['wldau'] = txt[iwldau + 1:iuldau]
-                txt_dict_ldaumats['uldau'] = txt[iuldau + 1:iphi]
-                txt_dict_ldaumats['phi'] = txt[iphi + 1:]
-
-    return has_ldaupot_file, txt_dict_ldaumats
-
-
 @calcfunction
 def combine_settings_ldau(**kwargs):
     """
@@ -330,48 +297,3 @@ def combine_settings_ldau(**kwargs):
             settings_LDAU_combined['initial_matrices'] = get_LDAU_initmatrices_dict(txts_ldaumat2, noffset)
 
     return Dict(settings_LDAU_combined)
-
-
-def get_LDAU_initmatrices_dict(txts_ldaumat1, offset=0):
-    """
-    Put the initial matrices text content of `get_ldaumatrices` output in a
-    Dictionnary form sorted by atoms.
-    """
-
-    # Loop through characters ('wldau', 'uldau', 'phi')
-    for char in ['wldau', 'uldau', 'phi']:
-        atom_line = []
-        iatoms = []
-
-        # Save atom number and lines in which atoms information starts
-        for iline in range(len(txts_ldaumat1[char])):
-            if txts_ldaumat1[char][iline][:4] == 'atom':
-                iatom = txts_ldaumat1[char][iline].split()[1]
-                iatoms.append(iatom)
-                atom_line.append(iline)
-        atom_line.append(len(txts_ldaumat1[char]))
-
-        mat = []
-        # Extract matrices based on atom lines
-        for iatom in range(len(atom_line) - 1):
-            mat.append(txts_ldaumat1[char][atom_line[iatom] + 1:atom_line[iatom + 1]])
-
-        # Assign matrices to corresponding variables based on the character
-        if char == 'wldau':
-            wldaumat = mat
-        elif char == 'uldau':
-            uldaumat = mat
-        elif char == 'phi':
-            phimat = mat
-
-    # Create a dictionary to store the organized data
-    LDAU_initmatrices_dict = {}
-
-    # Fill the dictionary with atom-wise information
-    for iatom in range(len(iatoms)):
-        LDAU_initmatrices_dict[f'iatom={int(iatoms[iatom])-1+offset}'] = {}
-        LDAU_initmatrices_dict[f'iatom={int(iatoms[iatom])-1+offset}']['wldau'] = wldaumat[iatom]
-        LDAU_initmatrices_dict[f'iatom={int(iatoms[iatom])-1+offset}']['uldau'] = uldaumat[iatom]
-        LDAU_initmatrices_dict[f'iatom={int(iatoms[iatom])-1+offset}']['phi'] = phimat[iatom]
-
-    return LDAU_initmatrices_dict

aiida_kkr/tools/ldau.py

@@ -87,3 +87,85 @@ def get_ldaupot_text(ldau_settings, ef_Ry, natom, initialize=True, return_luj=Fa
         return txt
     else:
         return txt, lopt, jeff, ueff, eref, iatoms_ldau
+
+
+def get_ldaumatrices(retrieved):
+    """
+    Take retrieved folder of KkrimpCalculation and extract ldaupot file
+    If it exists we extract the LDAU matrices 'wldau', 'uldau' and 'phi'
+    """
+    from aiida.common.folders import SandboxFolder
+    from aiida_kkr.calculations import KkrimpCalculation
+
+    has_ldaupot_file = False
+    txt_dict_ldaumats = {}
+
+    # create Sandbox to extract ldaupot file there
+    with SandboxFolder() as tempfolder:
+        # extract ldaupot file to tempfolder if it exists
+        has_ldaupot_file = KkrimpCalculation.get_ldaupot_from_retrieved(retrieved, tempfolder)
+        # now read ldau matrices and store in txt_dict_ldaumats
+        if has_ldaupot_file:
+            with tempfolder.open(KkrimpCalculation._LDAUPOT + '_old') as ldaupot_file:
+                # read file and look for keywords to identify where matrices are stored in the file
+                txt = ldaupot_file.readlines()
+                ii = 0
+                for line in txt:
+                    if 'wldau' in line:
+                        iwldau = ii
+                    if 'uldau' in line:
+                        iuldau = ii
+                    if 'phi' in line:
+                        iphi = ii
+                    ii += 1
+                # save matrices to output dict
+                txt_dict_ldaumats['wldau'] = txt[iwldau + 1:iuldau]
+                txt_dict_ldaumats['uldau'] = txt[iuldau + 1:iphi]
+                txt_dict_ldaumats['phi'] = txt[iphi + 1:]
+
+    return has_ldaupot_file, txt_dict_ldaumats
+
+
+def get_LDAU_initmatrices_dict(txts_ldaumat1, offset=0):
+    """
+    Put the initial matrices text content of `get_ldaumatrices` output in a
+    Dictionnary form sorted by atoms.
+    """
+
+    # Loop through characters ('wldau', 'uldau', 'phi')
+    for char in ['wldau', 'uldau', 'phi']:
+        atom_line = []
+        iatoms = []
+
+        # Save atom number and lines in which atoms information starts
+        for iline in range(len(txts_ldaumat1[char])):
+            if txts_ldaumat1[char][iline][:4] == 'atom':
+                iatom = txts_ldaumat1[char][iline].split()[1]
+                iatoms.append(iatom)
+                atom_line.append(iline)
+        atom_line.append(len(txts_ldaumat1[char]))
+
+        mat = []
+        # Extract matrices based on atom lines
+        for iatom in range(len(atom_line) - 1):
+            mat.append(txts_ldaumat1[char][atom_line[iatom] + 1:atom_line[iatom + 1]])
+
+        # Assign matrices to corresponding variables based on the character
+        if char == 'wldau':
+            wldaumat = mat
+        elif char == 'uldau':
+            uldaumat = mat
+        elif char == 'phi':
+            phimat = mat
+
+    # Create a dictionary to store the organized data
+    LDAU_initmatrices_dict = {}
+
+    # Fill the dictionary with atom-wise information
+    for iatom in range(len(iatoms)):
+        LDAU_initmatrices_dict[f'iatom={int(iatoms[iatom])-1+offset}'] = {}
+        LDAU_initmatrices_dict[f'iatom={int(iatoms[iatom])-1+offset}']['wldau'] = wldaumat[iatom]
+        LDAU_initmatrices_dict[f'iatom={int(iatoms[iatom])-1+offset}']['uldau'] = uldaumat[iatom]
+        LDAU_initmatrices_dict[f'iatom={int(iatoms[iatom])-1+offset}']['phi'] = phimat[iatom]
+
+    return LDAU_initmatrices_dict

aiida_kkr/workflows/kkr_imp_sub.py

@@ -8,7 +8,7 @@
 from aiida.orm import Float, Code, CalcJobNode, RemoteData, StructureData, Dict, SinglefileData, FolderData, Bool
 from aiida.engine import WorkChain, ToContext, while_, if_, calcfunction
 from masci_tools.io.kkr_params import kkrparams
-from aiida_kkr.tools import test_and_get_codenode, get_inputs_kkrimp, kick_out_corestates_wf
+from aiida_kkr.tools import test_and_get_codenode, get_inputs_kkrimp, kick_out_corestates_wf, get_ldaumatrices, get_LDAU_initmatrices_dict
 from aiida_kkr.calculations.kkrimp import KkrimpCalculation
 from numpy import array
 import tarfile, os
@@ -17,8 +17,8 @@
 __copyright__ = (u'Copyright (c), 2017, Forschungszentrum Jülich GmbH, '
                  'IAS-1/PGI-1, Germany. All rights reserved.')
 __license__ = 'MIT license, see LICENSE.txt file'
-__version__ = '0.10.1'
-__contributors__ = (u'Fabian Bertoldo', u'Philipp Ruessmann')
+__version__ = '0.10.3'
+__contributors__ = (u'Fabian Bertoldo', u'Philipp Ruessmann', u'David Antognini Silva')
 
 #TODO: work on return results function
 #TODO: edit inspect_kkrimp function
@@ -925,6 +925,12 @@ def inspect_kkrimp(self):
             # check rms
             self.ctx.rms.append(last_calc_output['convergence_group']['rms'])
             rms_all_iter_last_calc = list(last_calc_output['convergence_group']['rms_all_iterations'])
+            # check rms of LDAU pot (if LDAU is set)
+            rms_LDAU = last_calc_output['convergence_group']['rms_LDAU']
+            self.ctx.rms_LDAU = rms_LDAU
+            if rms_LDAU != 0.0:
+                rms_LDAU_all_iter_last_calc = list(last_calc_output['convergence_group']['rms_LDAU_all_iterations'])
+                self.ctx.last_rms_LDAU_all = rms_LDAU_all_iter_last_calc
 
             # add lists of last iterations
             self.ctx.last_rms_all = rms_all_iter_last_calc
@@ -1033,6 +1039,11 @@ def convergence_on_track(self):
                 message = 'INFO: convergence check: rms goes up too fast, convergence is not expected'
                 self.report(message)
                 on_track = False
+                if self.ctx.rms_LDAU != 0:
+                    if self.ctx.last_rms_LDAU_all[-1] < self.ctx.last_rms_LDAU_all[0]:
+                        message = 'INFO: convergence check: rms LDAU potential goes down, convergence could still be expected in the next KkrimpCalulation run'
+                        self.report(message)
+                        on_track = True
             elif len(self.ctx.last_rms_all) == 1:
                 message = 'INFO: convergence check: already converged after single iteration'
                 self.report(message)
@@ -1041,6 +1052,11 @@ def convergence_on_track(self):
                 message = 'INFO: convergence check: rms does not shrink fast enough, convergence is not expected'
                 self.report(message)
                 on_track = False
+                if self.ctx.rms_LDAU != 0:
+                    if self.ctx.last_rms_LDAU_all[-1] < self.ctx.last_rms_LDAU_all[0]:
+                        message = 'INFO: convergence check: rms LDAU potential goes down, convergence could still be expected in the next KkrimpCalulation run'
+                        self.report(message)
+                        on_track = True
         elif calc_reached_qbound:
             message = 'INFO: convergence check: calculation reached QBOUND'
             self.report(message)