[feat] add kanamori density density type interaction to use cubic U/J…

… params
TRIQS · Jun 12, 2024 · 353858e · 353858e
1 parent 35c22cc
commit 353858e
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Showing 4 changed files with 22 additions and 11 deletions.
diff --git a/python/solid_dmft/dmft_tools/interaction_hamiltonian.py b/python/solid_dmft/dmft_tools/interaction_hamiltonian.py
@@ -179,7 +179,7 @@ def _adapt_U_4index_for_SO(Umat_full):
     return Umat_full_SO
 
 
-def _construct_kanamori(sum_k, general_params, solver_type_per_imp, icrsh):
+def _construct_kanamori(sum_k, general_params, solver_type_per_imp, icrsh, den_den=False):
     """
     Constructs the Kanamori interaction Hamiltonian. Only Kanamori does not
     need the full four-index matrix. Therefore, we can construct it directly
@@ -209,17 +209,22 @@ def _construct_kanamori(sum_k, general_params, solver_type_per_imp, icrsh):
         else:
             up = U_prime
             j = general_params['J'][icrsh]
-        h_int = ftps.solver_core.HInt(u=general_params['U'][icrsh], j=j, up=up, dd=False)
+        h_int = ftps.solver_core.HInt(u=general_params['U'][icrsh], j=j, up=up, dd=den_den)
     elif sum_k.SO == 0:
         # Constructs U matrix
         Umat, Upmat = util.U_matrix_kanamori(n_orb=n_orb, U_int=general_params['U'][icrsh],
                                              J_hund=general_params['J'][icrsh],
                                              Up_int=U_prime)
-
-        h_int = util.h_int_kanamori(sum_k.spin_block_names[sum_k.SO], n_orb,
-                                    map_operator_structure=sum_k.sumk_to_solver[icrsh],
-                                    U=Umat, Uprime=Upmat, J_hund=general_params['J'][icrsh],
-                                    H_dump=os.path.join(general_params['jobname'], f'H_imp{icrsh}.txt'))
+        if den_den:
+            h_int = util.h_int_density(sum_k.spin_block_names[sum_k.SO], n_orb,
+                                       map_operator_structure=sum_k.sumk_to_solver[icrsh],
+                                       U=Umat, Uprime=Upmat,
+                                       H_dump=os.path.join(general_params['jobname'], f'H_imp{icrsh}.txt'))
+        else:
+            h_int = util.h_int_kanamori(sum_k.spin_block_names[sum_k.SO], n_orb,
+                                        map_operator_structure=sum_k.sumk_to_solver[icrsh],
+                                        U=Umat, Uprime=Upmat, J_hund=general_params['J'][icrsh],
+                                        H_dump=os.path.join(general_params['jobname'], f'H_imp{icrsh}.txt'))
     else:
         h_int = _construct_kanamori_soc(general_params['U'][icrsh], general_params['J'][icrsh],
                                         n_orb, sum_k.sumk_to_solver[icrsh],
@@ -536,7 +541,11 @@ def construct(sum_k, general_params, solver_type_per_imp,  gw_params=None):
 
         # Kanamori
         if general_params['h_int_type'][icrsh] == 'kanamori':
-            h_int[icrsh] = _construct_kanamori(sum_k, general_params, solver_type_per_imp, icrsh)
+            h_int[icrsh] = _construct_kanamori(sum_k, general_params, solver_type_per_imp, icrsh, den_den=False)
+            continue
+
+        if general_params['h_int_type'][icrsh] == 'kanamori_den_den':
+            h_int[icrsh] = _construct_kanamori(sum_k, general_params, solver_type_per_imp, icrsh, den_den=True)
             continue
 
         # for density density or full slater get full four-index U matrix

diff --git a/python/solid_dmft/io_tools/documentation.txt b/python/solid_dmft/io_tools/documentation.txt
@@ -87,8 +87,9 @@ h_int_basis : string, default = 'triqs'
 h_int_type : string, mandatory
         interaction type:
 
-        * density_density: used for full d-shell or eg- or t2g-subset
+        * density_density: used for full d-shell or eg- or t2g-subset (with U=F0, J=(F2+F4)/14)
         * kanamori: only physical for the t2g or the eg subset
+        * kanamori_den_den: density density form of Kanamori, but with Kanamori U and J
         * 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)

diff --git a/python/solid_dmft/io_tools/verify_input_params.py b/python/solid_dmft/io_tools/verify_input_params.py
@@ -32,6 +32,7 @@ def _verify_input_params_general(params: FullConfig) -> None:
     h_int_type_options = (
         'density_density',
         'kanamori',
+        'kanamori_den_den',
         'full_slater',
         'crpa',
         'crpa_density_density',
@@ -142,7 +143,7 @@ def verify_h5_dependent(sum_k, solver_type_per_imp, general_params):
             '"ratio_F4_F2" only considered for interaction Hamiltonians "density_density" and "slater". '
             'Please set to None for all other Hamiltonians.'
         )
-    if any(h != 'kanamori' and up is not None for h, up in zip(general_params['h_int_type'], general_params['U_prime'])):
+    if any(h not in ('kanamori', 'kanmori_den_den') and up is not None for h, up in zip(general_params['h_int_type'], general_params['U_prime'])):
         raise ValueError(
             '"U_prime" only considered for interaction Hamiltonian "kanamori". ' 'Please set to None for all other Hamiltonians.'
         )
diff --git a/test/python/svo_cthyb_basic_crm/dmft_config.toml b/test/python/svo_cthyb_basic_crm/dmft_config.toml
@@ -9,7 +9,7 @@ prec_mu = 0.001
 n_iw = 501
 n_tau = 10001
 
-h_int_type = "kanamori"
+h_int_type = "kanamori_den_den"
 U = 8.0
 J = 0.65