LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2025-01-08 20:33:16 +01:00
Code Issues Releases Wiki Activity

wrong order of orbital setting and set Coulomb mat

Browse Source 
Construct Coulomb matrix needs prior to defining the orbital
This commit is contained in:
70akaline 2020-11-26 13:02:33 +00:00
parent 93cf096932
commit c70e1aa483
No known key found for this signature in database
GPG Key ID: E0C9B33E0B12BF8F
1 changed files with 4 additions and 4 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
doc/tutorials/images_scripts/dft_dmft_cthyb.py
View File

@ -19,10 +19,6 @@ h_field = 0.0
U = 4.0
J = 0.65
dc_type = 1 # DC type: 0 FLL, 1 Held, 2 AMF
# Construct U matrix for density-density calculations
Umat, Upmat = U_matrix_kanamori(n_orb=n_orb, U_int=U, J_hund=J)
# Construct density-density Hamiltonian
h_int = h_int_density(spin_names, orb_names, map_operator_structure=SK.sumk_to_solver[0], U=Umat, Uprime=Upmat)
## SLATER HAMILTONIAN
## Define interaction paramters, DC and Hamiltonian
@ -74,6 +70,10 @@ n_orb = SK.corr_shells[0]['dim']
l = SK.corr_shells[0]['l']
spin_names = ["up","down"]
orb_names = [i for i in range(n_orb)]
# Construct U matrix for density-density calculations
Umat, Upmat = U_matrix_kanamori(n_orb=n_orb, U_int=U, J_hund=J)
# Construct density-density Hamiltonian
h_int = h_int_density(spin_names, orb_names, map_operator_structure=SK.sumk_to_solver[0], U=Umat, Uprime=Upmat)
# Use GF structure determined by DFT blocks
gf_struct = [(block, indices) for block, indices in SK.gf_struct_solver[0].items()]