Replace functions returning constants in common_functions with their …

…respective constants in util.constants This results in very slight differences for the Ry to eV conversion in the 7th decimal place
JuDFTteam · Feb 16, 2021 · c171563 · c171563
1 parent cf7984a
commit c171563
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Showing 19 changed files with 113 additions and 124 deletions.
diff --git a/masci_tools/io/common_functions.py b/masci_tools/io/common_functions.py
@@ -61,18 +61,6 @@ def get_alat_from_bravais(bravais, is3D=True):
     return np.sqrt(np.sum(bravais_tmp**2, axis=1)).max()
 
 
-def get_Ang2aBohr():
-    return 1.8897261254578281
-
-
-def get_aBohr2Ang():
-    return 1 / get_Ang2aBohr()
-
-
-def get_Ry2eV():
-    return 13.605693009
-
-
 def search_string(searchkey, txt):
     iline = 0
     for line in txt:

diff --git a/masci_tools/io/kkr_params.py b/masci_tools/io/kkr_params.py
@@ -1503,7 +1503,7 @@ def read_keywords_from_inputcard(self, inputcard='inputcard'):
         :note: converts '<RBLEFT>', '<RBRIGHT>', 'ZPERIODL', and 'ZPERIODR' automatically to Ang. units!
         """
         from numpy import shape, array
-        from masci_tools.io.common_functions import get_aBohr2Ang
+        from masci_tools.util.constants import BOHR_A
 
         # some print statements with debug info
         debug = False
@@ -1700,7 +1700,7 @@ def read_keywords_from_inputcard(self, inputcard='inputcard'):
         rbr = self.get_value('<RBRIGHT>')
         zper_l = self.get_value('ZPERIODL')
         zper_r = self.get_value('ZPERIODR')
-        alat2ang = self.get_value('ALATBASIS') * get_aBohr2Ang()
+        alat2ang = self.get_value('ALATBASIS') * BOHR_A
         if rbl is not None:
             self.set_value('<RBLEFT>', array(rbl) * alat2ang)
         if rbr is not None:

diff --git a/masci_tools/io/parsers/kkrimp_parser_functions.py b/masci_tools/io/parsers/kkrimp_parser_functions.py
@@ -14,9 +14,10 @@
 Tools for the impurity caluclation plugin and its workflows
 """
 from numpy import array, ndarray, loadtxt
-from masci_tools.io.common_functions import search_string, open_general, get_version_info, get_Ry2eV, convert_to_pystd
+from masci_tools.io.common_functions import search_string, open_general, get_version_info, convert_to_pystd
 from masci_tools.io.parsers.kkrparser_functions import get_rms, find_warnings, get_charges_per_atom, get_core_states
 import traceback
+from masci_tools.util.constants import HTR_TO_EV
 
 __copyright__ = (u'Copyright (c), 2018, Forschungszentrum Jülich GmbH,' 'IAS-1/PGI-1, Germany. All rights reserved.')
 __license__ = 'MIT license, see LICENSE.txt file'
@@ -357,7 +358,6 @@ def parse_kkrimp_outputfile(self, out_dict, file_dict, debug=False):
 
         """
 
-        Ry2eV = get_Ry2eV()
         msg_list = []
         files = file_dict
 
@@ -470,7 +470,7 @@ def parse_kkrimp_outputfile(self, out_dict, file_dict, debug=False):
 
         try:
             result = self._get_Etot(files['out_log'])
-            out_dict['energy'] = result[-1] * Ry2eV
+            out_dict['energy'] = result[-1] * HTR_TO_EV/2.0
             out_dict['energy_unit'] = 'eV'
             out_dict['total_energy_Ry'] = result[-1]
             out_dict['total_energy_Ry_unit'] = 'Rydberg'
@@ -505,9 +505,9 @@ def parse_kkrimp_outputfile(self, out_dict, file_dict, debug=False):
 
         try:
             esp_at, etot_at = self._get_energies_atom(files['out_enersp_at'], files['out_enertot_at'], natom)
-            out_dict['single_particle_energies'] = esp_at * Ry2eV
+            out_dict['single_particle_energies'] = esp_at * HTR_TO_EV/2.0
             out_dict['single_particle_energies_unit'] = 'eV'
-            out_dict['total_energies_atom'] = etot_at * Ry2eV
+            out_dict['total_energies_atom'] = etot_at * HTR_TO_EV/2.0
             out_dict['total_energies_atom_unit'] = 'eV'
         except:
             msg = 'Error parsing output of KKRimp: single particle energies'

diff --git a/masci_tools/io/parsers/kkrparser_functions.py b/masci_tools/io/parsers/kkrparser_functions.py
@@ -16,9 +16,10 @@
 parser file where parse_kkr_outputfile is called
 """
 from numpy import ndarray, array, loadtxt, shape
-from masci_tools.io.common_functions import (search_string, get_version_info, get_Ry2eV, angles_to_vec,
+from masci_tools.io.common_functions import (search_string, get_version_info, angles_to_vec,
                                              get_corestates_from_potential, get_highest_core_state, open_general,
                                              convert_to_pystd)
+from masci_tools.util.constants import HTR_TO_EV
 import traceback
 
 __copyright__ = (u'Copyright (c), 2017, Forschungszentrum Jülich GmbH,' 'IAS-1/PGI-1, Germany. All rights reserved.')
@@ -545,7 +546,6 @@ def parse_kkr_outputfile(out_dict,
     Parser method for the kkr outfile. It returns a dictionary with results
     """
     # scaling factors etc. defined globally
-    Ry2eV = get_Ry2eV()
     doscalc = False
 
     # collection of parsing error messages
@@ -840,7 +840,7 @@ def parse_kkr_outputfile(out_dict,
 
         try:
             result = get_Etot(outfile)
-            out_dict['energy'] = result[-1] * Ry2eV
+            out_dict['energy'] = result[-1] * HTR_TO_EV/2.0
             out_dict['energy_unit'] = 'eV'
             out_dict['total_energy_Ry'] = result[-1]
             out_dict['total_energy_Ry_unit'] = 'Rydberg'
@@ -853,7 +853,7 @@ def parse_kkr_outputfile(out_dict,
 
         try:
             result = get_single_particle_energies(outfile_000)
-            out_dict['single_particle_energies'] = result * Ry2eV
+            out_dict['single_particle_energies'] = result * HTR_TO_EV/2.0
             out_dict['single_particle_energies_unit'] = 'eV'
         except:
             if not doscalc:

diff --git a/masci_tools/io/parsers/voroparser_functions.py b/masci_tools/io/parsers/voroparser_functions.py
@@ -14,9 +14,10 @@
 Everything that is needed to parse the output of a voronoi calculation.
 """
 from masci_tools.io.common_functions import (get_corestates_from_potential, get_highest_core_state, search_string,
-                                             get_version_info, get_Ry2eV, get_ef_from_potfile, open_general,
+                                             get_version_info, get_ef_from_potfile, open_general,
                                              convert_to_pystd)
 from masci_tools.io.parsers.kkrparser_functions import get_core_states
+from masci_tools.util.constants import HTR_TO_EV
 import numpy as np
 import io
 import sys
@@ -92,7 +93,7 @@ def parse_voronoi_output(out_dict, outfile, potfile, atominfo, radii, inputfile,
         out_dict['emin_units'] = 'Ry'
         diff_emin_ef = emin - get_ef_from_potfile(potfile)
         out_dict['emin_minus_efermi_Ry'] = diff_emin_ef
-        out_dict['emin_minus_efermi'] = diff_emin_ef * get_Ry2eV()
+        out_dict['emin_minus_efermi'] = diff_emin_ef * HTR_TO_EV/2.0
         out_dict['emin_minus_efermi_Ry_units'] = 'Ry'
         out_dict['emin_minus_efermi_units'] = 'eV'
     except:

diff --git a/masci_tools/tests/test_kkrimp_tools/test_parse_outfiles_full.yml b/masci_tools/tests/test_kkrimp_tools/test_parse_outfiles_full.yml
@@ -126,7 +126,7 @@ core_states_group:
   - 5
   - 5
   - 5
-energy: -585774.7465183247
+energy: -585774.7514261826
 energy_contour_group:
   emin: -0.5
   emin_unit: Rydberg
@@ -315,19 +315,19 @@ magnetism_group:
 nspin: 1
 number_of_atoms_in_unit_cell: 13
 single_particle_energies:
-- -444.3596464334259
-- -444.35964643713214
-- -444.35964643713214
-- -444.35964643713214
-- -444.35964643713214
-- -444.35964643713214
-- -444.35964643713214
-- -444.35964643713214
-- -444.35964643713214
-- -444.35964643713214
-- -444.35964643713214
-- -444.35964643713214
-- -444.35964643713214
+- -444.3596501564508
+- -444.359650160157
+- -444.359650160157
+- -444.359650160157
+- -444.359650160157
+- -444.359650160157
+- -444.359650160157
+- -444.359650160157
+- -444.359650160157
+- -444.359650160157
+- -444.359650160157
+- -444.359650160157
+- -444.359650160157
 single_particle_energies_unit: eV
 timings_group:
   Iteration number: 7.97079992294312
@@ -354,19 +354,19 @@ total_charge_per_atom:
 - 28.999993
 total_charge_per_atom_unit: electron charge
 total_energies_atom:
-- -350719.5210815695
-- -350719.52108157217
-- -350719.52108157217
-- -350719.52108157217
-- -350719.52108157217
-- -350719.52108157217
-- -350719.52108157217
-- -350719.52108157217
-- -350719.52108157217
-- -350719.52108157217
-- -350719.52108157217
-- -350719.52108157217
-- -350719.52108157217
+- -350719.5240200395
+- -350719.5240200422
+- -350719.5240200422
+- -350719.5240200422
+- -350719.5240200422
+- -350719.5240200422
+- -350719.5240200422
+- -350719.5240200422
+- -350719.5240200422
+- -350719.5240200422
+- -350719.5240200422
+- -350719.5240200422
+- -350719.5240200422
 total_energies_atom_unit: eV
 total_energy_Ry: -43053.65012505
 total_energy_Ry_unit: Rydberg

diff --git a/masci_tools/tests/test_kkrimp_tools/test_parse_outfiles_full_filehandle.yml b/masci_tools/tests/test_kkrimp_tools/test_parse_outfiles_full_filehandle.yml
@@ -126,7 +126,7 @@ core_states_group:
   - 5
   - 5
   - 5
-energy: -585774.7465183247
+energy: -585774.7514261826
 energy_contour_group:
   emin: -0.5
   emin_unit: Rydberg
@@ -315,19 +315,19 @@ magnetism_group:
 nspin: 1
 number_of_atoms_in_unit_cell: 13
 single_particle_energies:
-- -444.3596464334259
-- -444.35964643713214
-- -444.35964643713214
-- -444.35964643713214
-- -444.35964643713214
-- -444.35964643713214
-- -444.35964643713214
-- -444.35964643713214
-- -444.35964643713214
-- -444.35964643713214
-- -444.35964643713214
-- -444.35964643713214
-- -444.35964643713214
+- -444.3596501564508
+- -444.359650160157
+- -444.359650160157
+- -444.359650160157
+- -444.359650160157
+- -444.359650160157
+- -444.359650160157
+- -444.359650160157
+- -444.359650160157
+- -444.359650160157
+- -444.359650160157
+- -444.359650160157
+- -444.359650160157
 single_particle_energies_unit: eV
 timings_group:
   Iteration number: 7.97079992294312
@@ -354,19 +354,19 @@ total_charge_per_atom:
 - 28.999993
 total_charge_per_atom_unit: electron charge
 total_energies_atom:
-- -350719.5210815695
-- -350719.52108157217
-- -350719.52108157217
-- -350719.52108157217
-- -350719.52108157217
-- -350719.52108157217
-- -350719.52108157217
-- -350719.52108157217
-- -350719.52108157217
-- -350719.52108157217
-- -350719.52108157217
-- -350719.52108157217
-- -350719.52108157217
+- -350719.5240200395
+- -350719.5240200422
+- -350719.5240200422
+- -350719.5240200422
+- -350719.5240200422
+- -350719.5240200422
+- -350719.5240200422
+- -350719.5240200422
+- -350719.5240200422
+- -350719.5240200422
+- -350719.5240200422
+- -350719.5240200422
+- -350719.5240200422
 total_energies_atom_unit: eV
 total_energy_Ry: -43053.65012505
 total_energy_Ry_unit: Rydberg

diff --git a/masci_tools/tests/test_kkrparams.py b/masci_tools/tests/test_kkrparams.py
@@ -485,7 +485,7 @@ def test_read_unsorted_inputfile(self):
 
     def test_read_slab(self):
         from numpy import array
-        from masci_tools.io.common_functions import get_Ang2aBohr
+        from masci_tools.util.constants import BOHR_A
         p = kkrparams(params_type='kkr')
 
         # automatically read keywords from inpucard
@@ -495,7 +495,7 @@ def test_read_slab(self):
         rbr = p.get_value('<RBRIGHT>')
         zper_l = p.get_value('ZPERIODL')
         zper_r = p.get_value('ZPERIODR')
-        ang2alat = get_Ang2aBohr() / p.get_value('ALATBASIS')
+        ang2alat = 1 / (p.get_value('ALATBASIS')*BOHR_A)
         if rbl is not None:
             p.set_value('<RBLEFT>', array(rbl) * ang2alat)
         if rbr is not None:

diff --git a/masci_tools/tests/test_kkrparser_functions/test_complete_kkr_output.yml b/masci_tools/tests/test_kkrparser_functions/test_complete_kkr_output.yml
@@ -298,7 +298,7 @@ direct_bravais_matrix:
   - 0.707107
 direct_bravais_matrix_unit: alat
 dos_at_fermi_energy: 15.032559
-energy: -69143.0041551653
+energy: -69143.00473447336
 energy_contour_group:
   emin: -0.6
   emin_unit: Rydberg
@@ -454,12 +454,12 @@ reciprocal_bravais_matrix:
   - 1.414214
 reciprocal_bravais_matrix_unit: 2*pi / alat
 single_particle_energies:
-- 0.3301642569173711
-- 1.5169676617833023
-- 38.200748406400834
-- 38.200748406400834
-- 1.5169676617833023
-- 0.3301642569173711
+- 0.33016425968362084
+- 1.5169676744930711
+- 38.20074872646216
+- 38.20074872646216
+- 1.5169676744930711
+- 0.33016425968362084
 single_particle_energies_unit: eV
 symmetries_group:
   number_of_lattice_symmetries: 4

diff --git a/masci_tools/tests/test_kkrparser_functions/test_complete_kkr_output_filehandle.yml b/masci_tools/tests/test_kkrparser_functions/test_complete_kkr_output_filehandle.yml
@@ -298,7 +298,7 @@ direct_bravais_matrix:
   - 0.707107
 direct_bravais_matrix_unit: alat
 dos_at_fermi_energy: 15.032559
-energy: -69143.0041551653
+energy: -69143.00473447336
 energy_contour_group:
   emin: -0.6
   emin_unit: Rydberg
@@ -454,12 +454,12 @@ reciprocal_bravais_matrix:
   - 1.414214
 reciprocal_bravais_matrix_unit: 2*pi / alat
 single_particle_energies:
-- 0.3301642569173711
-- 1.5169676617833023
-- 38.200748406400834
-- 38.200748406400834
-- 1.5169676617833023
-- 0.3301642569173711
+- 0.33016425968362084
+- 1.5169676744930711
+- 38.20074872646216
+- 38.20074872646216
+- 1.5169676744930711
+- 0.33016425968362084
 single_particle_energies_unit: eV
 symmetries_group:
   number_of_lattice_symmetries: 4

diff --git a/masci_tools/tests/test_kkrparser_functions/test_mag_orbmom_kkr_output.yml b/masci_tools/tests/test_kkrparser_functions/test_mag_orbmom_kkr_output.yml
@@ -298,7 +298,7 @@ direct_bravais_matrix:
   - 0.707107
 direct_bravais_matrix_unit: alat
 dos_at_fermi_energy: 9.013371
-energy: -69143.56589518131
+energy: -69143.56647449407
 energy_contour_group:
   emin: -0.6
   emin_unit: Rydberg
@@ -454,12 +454,12 @@ reciprocal_bravais_matrix:
   - 1.414214
 reciprocal_bravais_matrix_unit: 2*pi / alat
 single_particle_energies:
-- 0.2097247970611916
-- 1.2887334935546728
-- 37.826589199624905
-- 37.826589199624905
-- 1.2887334935546728
-- 0.2097247970611916
+- 0.2097247988183508
+- 1.2887335043522035
+- 37.82658951655137
+- 37.82658951655137
+- 1.2887335043522035
+- 0.2097247988183508
 single_particle_energies_unit: eV
 symmetries_group:
   number_of_lattice_symmetries: 4