[feat] add dc_orb_shift param to allow orbital dependent shift in impurity levels

Author: the-hampel

python/solid_dmft/dmft_tools/initial_self_energies.py

@@ -162,6 +162,27 @@ def calculate_double_counting(sum_k, density_matrix, general_params, advanced_pa
                 mpi.report('DC for shell {} and block {} = {}'.format(icrsh, spin, dc_per_spin[0][0]))
             mpi.report('DC energy for shell {} = {}'.format(icrsh, energy_per_shell))
 
+    if advanced_params['dc_orb_shift'] != 'none':
+        mpi.report('adding an extra orbital dependent shift per impurity')
+        tot_norb = 0
+        dc_orb_shift = []
+        dc_orb_shift_orig = deepcopy(advanced_params['dc_orb_shift'])
+        for icrsh in range(sum_k.n_inequiv_shells):
+            tot_norb += sum_k.corr_shells[icrsh]['dim']
+            dc_orb_shift.append(dc_orb_shift_orig[:sum_k.corr_shells[icrsh]['dim']])
+            del dc_orb_shift_orig[:sum_k.corr_shells[icrsh]['dim']]
+
+        dc_orb_shift = np.array(dc_orb_shift)
+        dc = []
+        for icrsh in range(sum_k.n_inequiv_shells):
+            mpi.report(f'shift on imp {icrsh}: {dc_orb_shift[icrsh,:]}')
+            dc.append({})
+            for spin, dc_per_spin in sum_k.dc_imp[sum_k.inequiv_to_corr[icrsh]].items():
+                dc[icrsh][spin] = dc_per_spin + np.diag(dc_orb_shift[icrsh,:])
+
+        for ish in range(sum_k.n_corr_shells):
+            sum_k.dc_imp[ish] = dc[sum_k.corr_to_inequiv[ish]]
+
     return sum_k
 
 

python/solid_dmft/dmft_tools/interaction_hamiltonian.py

@@ -367,7 +367,7 @@ def _generate_four_index_u_matrix(sum_k, general_params, icrsh):
     # the order for the cubic orbitals is given by the convention. The TRIQS
     # convention is as follows ("xy","yz","z^2","xz","x^2-y^2")
     # this is consistent with the order of orbitals in the VASP interface
-    # but not necessarily with wannier90, qe, and wien2k! 
+    # but not necessarily with wannier90, qe, and wien2k!
     # This is also true for the f-shell.
     Umat_full = util.U_matrix_slater(l=sum_k.corr_shells[ish]['l'],
                               radial_integrals=slater_integrals, basis='spherical')

python/solid_dmft/read_config.py

@@ -54,6 +54,8 @@
             * density_density: used for full d-shell or eg- or t2g-subset
             * kanamori: only physical for the t2g or the eg subset
             * full_slater: used for full d-shell or eg- or t2g-subset
+            * ntot: U/2 (Ntot^2 - Ntot) interaction
+            * simple_intra: density-density like but only intra orbital with given U value (no rotations applied)
             * crpa: use the cRPA matrix as interaction Hamiltonian
             * crpa_density_density: use the density-density terms of the cRPA matrix
             * dynamic: use dynamic U from h5 archive
@@ -401,6 +403,8 @@
 dc_fixed_occ : list of float, optional, default= 'none'
             If given, the occupation for the DC for each impurity is set to the provided value.
             Still uses the same kind of DC!
+dc_orb_shift : list of float, optional, default= 'none'
+            extra potential shift per orbital per impurity added to the DC
 dc_U :  float or comma seperated list of floats, optional, default= general_params['U']
             U values for DC determination if only one value is given, the same U is assumed for all impurities
 dc_J :  float or comma seperated list of floats, optional, default= general_params['J']
@@ -871,6 +875,9 @@
                                   'dc_fixed_occ': {'converter': lambda s: list(map(float, s.split(','))),
                                                    'used': True, 'default': 'none'},
 
+                                  'dc_orb_shift': {'converter': lambda s: list(map(float, s.split(','))),
+                                                   'used': True, 'default': 'none'},
+
                                   'dc_nominal': {'converter': BOOL_PARSER, 'used': True, 'default': False},
 
                                   'dc_U': {'converter': lambda s: list(map(float, s.split(','))),

test/python/svo_cthyb_basic_tf/dmft_config.ini

@@ -45,4 +45,7 @@ fit_max_moment = 4
 fit_min_w = 4
 fit_max_w = 10
 
+[advanced]
+dc_orb_shift = -0.1,0.2,0.1
+
 

test/python/test_read_config.py

@@ -105,7 +105,7 @@ def test_config_file_1():
                                                         'mu_gap_gb2_threshold': 'none',
                                                         'calc_mu_method': 'dichotomy'},
                                             'advanced': {'dc_fixed_value': 'none', 'dc_fixed_occ': 'none',
-                                                         'dc_nominal': False,
+                                                         'dc_nominal': False, 'dc_orb_shift': 'none',
                                                          'dc_factor': 'none', 'dc_J': [2.0], 'dc_U': [2.0],
                                                          'pick_solver_struct': 'none',
                                                          'map_solver_struct': 'none'},
@@ -227,7 +227,7 @@ def test_config_file_2():
                                                         'mu_gap_gb2_threshold': 'none',
                                                         'calc_mu_method': 'dichotomy'},
                                             'advanced': {'dc_fixed_value': 'none', 'dc_fixed_occ': 'none',
-                                                         'dc_nominal': False,
+                                                         'dc_nominal': False, 'dc_orb_shift': 'none',
                                                          'dc_factor': 'none', 'dc_J': [1.0], 'dc_U': [5.5],
                                                          'map_solver_struct': {('ud_0', 0): ('up_0', 0)},
                                                          'pick_solver_struct': 'none',