Merge pull request #208 from hschnait/new_gf_struct

Modify gf_struct to be in line with triqs/3.1.x

doc/ChangeLog.md

@@ -22,6 +22,13 @@ DFTTools Version 3.1.0 is a release that
 * update documentation of W90 Converter
 * bugfix: This fix makes the function find_rot_mat() safer to use in case there are errors in finding the correct mapping. The converter will now abort if the agreement in mapping is below a user-definable threshold.
 
+### Change in gf_struct
+* In line with TRIQS 3.1.x, the form of the Green's function's structure (`gf_struct`) has been modified (see [triqs changelog](https://triqs.github.io/triqs/latest/ChangeLog.html#change-in-gf-struct-objects) for more information)
+* Instead of `gf_struct = [("up", [0, 1]), ("down", [0, 1])]`, the new convention uses `gf_struct = [("up", 2), ("down", 2)]`
+* This modifies the form of `gf_struct_solver` (and `sumk`) in `block_structure` and `SumkDFT` as well.
+* Backwards-compatibility with old, stored `block_structure` objects is given, however a warning is issued.
+* A helper-function `triqs.gf.block_gf.fix_gf_struct_type(gf_struct_old)` is provided in triqs to manually bring `gf_struct`s to the new form.
+
 ### Documentation
 * change to read the docs sphinx theme
 * clean up various doc files

doc/tutorials/images_scripts/nio.py

@@ -6,7 +6,6 @@
 import sys, triqs.version as triqs_version
 from triqs_dft_tools.sumk_dft import *
 from triqs_dft_tools.sumk_dft_tools import *
-from triqs_dft_tools.block_structure import gf_struct_flatten
 from triqs.operators.util.hamiltonians import *
 from triqs.operators.util.U_matrix import *
 from triqs_cthyb import *
@@ -20,8 +19,8 @@
 
 SK = SumkDFT(hdf_file = filename+'.h5', use_dft_blocks = False)
 
-beta = 5.0 
- 
+beta = 5.0
+
 Sigma = SK.block_structure.create_gf(beta=beta)
 SK.put_Sigma([Sigma])
 G = SK.extract_G_loc()
@@ -41,15 +40,15 @@
 orb_names = [i for i in range(0,n_orb)]
 
 #gf_struct = set_operator_structure(spin_names, orb_names, orb_hyb)
-gf_struct = gf_struct_flatten(SK.gf_struct_solver[0])
+gf_struct = SK.gf_struct_solver_list[0]
 mpi.report('Sumk to Solver: %s'%SK.sumk_to_solver)
 mpi.report('GF struct sumk: %s'%SK.gf_struct_sumk)
 mpi.report('GF struct solver: %s'%SK.gf_struct_solver)
 
 S = Solver(beta=beta, gf_struct=gf_struct)
 
 # Construct the Hamiltonian and save it in Hamiltonian_store.txt
-H = Operator() 
+H = Operator()
 U = 8.0
 J = 1.0
 
@@ -130,14 +129,14 @@
 
 # The infamous DMFT self consistency cycle
 for it in range(iteration_offset, iteration_offset + n_iterations):
-    
+
     mpi.report('Doing iteration: %s'%it)
-    
+
     # Get G0
     S.G0_iw << inverse(S.Sigma_iw + inverse(S.G_iw))
     # Solve the impurity problem
     S.solve(h_int = H, **p)
-    if mpi.is_master_node(): 
+    if mpi.is_master_node():
         ar['DMFT_input']['Iterations']['solver_dict_it'+str(it)] = p
         ar['DMFT_results']['Iterations']['Gimp_it'+str(it)] = S.G_iw
         ar['DMFT_results']['Iterations']['Gtau_it'+str(it)] = S.G_tau
@@ -150,13 +149,13 @@
     SK.put_Sigma(Sigma_imp=[S.Sigma_iw])
     SK.calc_mu(precision=0.01)
     S.G_iw << SK.extract_G_loc()[0]
-    
+
     # print densities
     for sig,gf in S.G_iw:
         mpi.report("Orbital %s density: %.6f"%(sig,dm[sig][0,0]))
     mpi.report('Total charge of Gloc : %.6f'%S.G_iw.total_density())
 
-    if mpi.is_master_node(): 
+    if mpi.is_master_node():
         ar['DMFT_results']['iteration_count'] = it
         ar['DMFT_results']['Iterations']['Sigma_it'+str(it)] = S.Sigma_iw
         ar['DMFT_results']['Iterations']['Gloc_it'+str(it)] = S.G_iw

doc/tutorials/images_scripts/nio_csc.py

@@ -6,7 +6,6 @@
 import sys, triqs.version as triqs_version
 from triqs_dft_tools.sumk_dft import *
 from triqs_dft_tools.sumk_dft_tools import *
-from triqs_dft_tools.block_structure import gf_struct_flatten
 from triqs.operators.util.hamiltonians import *
 from triqs.operators.util.U_matrix import *
 from triqs_cthyb import *
@@ -21,14 +20,14 @@
 
 def dmft_cycle():
     filename = 'nio'
-    
+
     Converter = VaspConverter(filename=filename)
     Converter.convert_dft_input()
-    
+
     SK = SumkDFT(hdf_file = filename+'.h5', use_dft_blocks = False)
-    
-    beta = 5.0 
-     
+
+    beta = 5.0
+
     Sigma = SK.block_structure.create_gf(beta=beta)
     SK.put_Sigma([Sigma])
     G = SK.extract_G_loc()
@@ -40,38 +39,38 @@ def dmft_cycle():
             mpi.report('block {0:d} consists of orbitals:'.format(iblock))
             for keys in list(SK.deg_shells[i_sh][iblock].keys()):
                 mpi.report('  '+keys)
-    
+
     # Setup CTQMC Solver
-    
+
     n_orb = SK.corr_shells[0]['dim']
     spin_names = ['up','down']
     orb_names = [i for i in range(0,n_orb)]
-    
+
     #gf_struct = set_operator_structure(spin_names, orb_names, orb_hyb)
-    gf_struct = SK.gf_struct_solver[0]
+    gf_struct = SK.gf_struct_solver_list[0]
     mpi.report('Sumk to Solver: %s'%SK.sumk_to_solver)
     mpi.report('GF struct sumk: %s'%SK.gf_struct_sumk)
     mpi.report('GF struct solver: %s'%SK.gf_struct_solver)
-    
+
     S = Solver(beta=beta, gf_struct=gf_struct)
-    
+
     # Construct the Hamiltonian and save it in Hamiltonian_store.txt
-    H = Operator() 
+    H = Operator()
     U = 8.0
     J = 1.0
-    
-    
+
+
     U_sph = U_matrix(l=2, U_int=U, J_hund=J)
     U_cubic = transform_U_matrix(U_sph, spherical_to_cubic(l=2, convention=''))
     Umat, Upmat = reduce_4index_to_2index(U_cubic)
-    
+
     H = h_int_density(spin_names, orb_names, map_operator_structure=SK.sumk_to_solver[0], U=Umat, Uprime=Upmat)
-    
+
     # Print some information on the master node
     mpi.report('Greens function structure is: %s '%gf_struct)
     mpi.report('U Matrix set to:\n%s'%Umat)
     mpi.report('Up Matrix set to:\n%s'%Upmat)
-    
+
     # Parameters for the CTQMC Solver
     p = {}
     p["max_time"] = -1
@@ -84,14 +83,14 @@ def dmft_cycle():
     p["fit_min_n"] = 30
     p["fit_max_n"] = 50
     p["perform_tail_fit"] = True
-    
+
     # Double Counting: 0 FLL, 1 Held, 2 AMF
     DC_type = 0
     DC_value = 59.0
-    
+
     # Prepare hdf file and and check for previous iterations
     n_iterations = 1
-    
+
     iteration_offset = 0
     if mpi.is_master_node():
         ar = HDFArchive(filename+'.h5','a')
@@ -119,33 +118,33 @@ def dmft_cycle():
     SK.dc_imp = mpi.bcast(SK.dc_imp)
     SK.dc_energ = mpi.bcast(SK.dc_energ)
     SK.chemical_potential = mpi.bcast(SK.chemical_potential)
-    
+
     # Calc the first G0
     SK.symm_deg_gf(S.Sigma_iw, ish=0)
     SK.put_Sigma(Sigma_imp = [S.Sigma_iw])
     SK.calc_mu(precision=0.01)
     S.G_iw << SK.extract_G_loc()[0]
     SK.symm_deg_gf(S.G_iw, ish=0)
-    
+
     #Init the DC term and the self-energy if no previous iteration was found
     if iteration_offset == 0:
         dm = S.G_iw.density()
         SK.calc_dc(dm, U_interact=U, J_hund=J, orb=0, use_dc_formula=DC_type,use_dc_value=DC_value)
         S.Sigma_iw << SK.dc_imp[0]['up'][0,0]
-    
+
     mpi.report('%s DMFT cycles requested. Starting with iteration %s.'%(n_iterations,iteration_offset))
-    
-    
-    
+
+
+
     # The infamous DMFT self consistency cycle
     for it in range(iteration_offset, iteration_offset + n_iterations):
         mpi.report('Doing iteration: %s'%it)
-        
+
         # Get G0
         S.G0_iw << inverse(S.Sigma_iw + inverse(S.G_iw))
         # Solve the impurity problem
         S.solve(h_int = H, **p)
-        if mpi.is_master_node(): 
+        if mpi.is_master_node():
             ar['DMFT_input']['Iterations']['solver_dict_it'+str(it)] = p
             ar['DMFT_results']['Iterations']['Gimp_it'+str(it)] = S.G_iw
             ar['DMFT_results']['Iterations']['Gtau_it'+str(it)] = S.G_tau
@@ -158,45 +157,45 @@ def dmft_cycle():
         SK.put_Sigma(Sigma_imp=[S.Sigma_iw])
         SK.calc_mu(precision=0.01)
         S.G_iw << SK.extract_G_loc()[0]
-        
+
         # print densities
         for sig,gf in S.G_iw:
             mpi.report("Orbital %s density: %.6f"%(sig,dm[sig][0,0]))
         mpi.report('Total charge of Gloc : %.6f'%S.G_iw.total_density())
-    
-        if mpi.is_master_node(): 
+
+        if mpi.is_master_node():
             ar['DMFT_results']['iteration_count'] = it
             ar['DMFT_results']['Iterations']['Sigma_it'+str(it)] = S.Sigma_iw
             ar['DMFT_results']['Iterations']['Gloc_it'+str(it)] = S.G_iw
             ar['DMFT_results']['Iterations']['G0loc_it'+str(it)] = S.G0_iw
             ar['DMFT_results']['Iterations']['dc_imp'+str(it)] = SK.dc_imp
             ar['DMFT_results']['Iterations']['dc_energ'+str(it)] = SK.dc_energ
             ar['DMFT_results']['Iterations']['chemical_potential'+str(it)] = SK.chemical_potential
-    
-    
-    
-    
+
+
+
+
     if mpi.is_master_node():
         print('calculating mu...')
     SK.chemical_potential = SK.calc_mu( precision = 0.000001 )
-    
+
     if mpi.is_master_node():
         print('calculating GAMMA')
     SK.calc_density_correction(dm_type='vasp')
-    
+
     if mpi.is_master_node():
         print('calculating energy corrections')
-    
+
     correnerg = 0.5 * (S.G_iw * S.Sigma_iw).total_density()
-    
+
     dm = S.G_iw.density() # compute the density matrix of the impurity problem
     SK.calc_dc(dm, U_interact=U, J_hund=J, orb=0, use_dc_formula=DC_type,use_dc_value=DC_value)
     dc_energ = SK.dc_energ[0]
-    
-    if mpi.is_master_node(): 
+
+    if mpi.is_master_node():
         ar['DMFT_results']['Iterations']['corr_energy_it'+str(it)] = correnerg
         ar['DMFT_results']['Iterations']['dc_energy_it'+str(it)] = dc_energ
-    
+
     if mpi.is_master_node(): del ar
-        
+
     return correnerg, dc_energ