diff --git a/doc/tutorials/images_scripts/Sr2MgOsO6_SOC.py b/doc/tutorials/images_scripts/Sr2MgOsO6_SOC.py index 136107ea..17501319 100644 --- a/doc/tutorials/images_scripts/Sr2MgOsO6_SOC.py +++ b/doc/tutorials/images_scripts/Sr2MgOsO6_SOC.py @@ -24,7 +24,7 @@ SK.block_structure.pick_gf_struct_solver([{'ud_0': [0,1,2],'ud_1': [0,1,2]}]) # Now we set up the U matrix, first in cubic (Wien2k) convention: U = 2.0 J = 0.2 -U_sph = U_matrix(l=2, U_int=U, J_hund=J) +U_sph = U_matrix_slater(l=2, U_int=U, J_hund=J) U_sph = np.kron(np.reshape(np.eye(2),(1,2,1,2)),np.kron(np.reshape(np.eye(2),(2,1,2,1)),U_sph)) U_mat = transform_U_matrix(U_sph, SK.T[0].conjugate()) diff --git a/doc/tutorials/images_scripts/Sr2MgOsO6_noSOC.py b/doc/tutorials/images_scripts/Sr2MgOsO6_noSOC.py index ef2fd5df..2b444f84 100644 --- a/doc/tutorials/images_scripts/Sr2MgOsO6_noSOC.py +++ b/doc/tutorials/images_scripts/Sr2MgOsO6_noSOC.py @@ -29,7 +29,7 @@ SK.block_structure.pick_gf_struct_solver([{'up_1': [0],'up_2': [0],'up_3': [0],' # Now we set up the U matrix, first in cubic Wien2k convention: U = 2.0 J = 0.2 -U_mat = U_matrix(l=2,U_int=U,J_hund=J,basis='other', T=SK.T[0].conjugate()) +U_mat = U_matrix_slater(l=2,U_int=U,J_hund=J,basis='other', T=SK.T[0].conjugate()) # Now we set up the Hamiltonian: h_sumk = h_int_slater(['up','down'], range(5), U_mat, off_diag=True) diff --git a/doc/tutorials/images_scripts/dft_dmft_cthyb.py b/doc/tutorials/images_scripts/dft_dmft_cthyb.py index 41153de0..cb90aefb 100644 --- a/doc/tutorials/images_scripts/dft_dmft_cthyb.py +++ b/doc/tutorials/images_scripts/dft_dmft_cthyb.py @@ -26,7 +26,7 @@ dc_type = 1 # DC type: 0 FLL, 1 Held, 2 AMF #J = 0.8 #dc_type = 0 # DC type: 0 FLL, 1 Held, 2 AMF ## Construct Slater U matrix -#U_sph = U_matrix(l=2, U_int=U, J_hund=J) +#U_sph = U_matrix_slater(l=2, U_int=U, J_hund=J) #U_cubic = transform_U_matrix(U_sph, spherical_to_cubic(l=2, convention='wien2k')) #Umat = t2g_submatrix(U_cubic, convention='wien2k') ## Construct Slater Hamiltonian diff --git a/doc/tutorials/images_scripts/nio.py b/doc/tutorials/images_scripts/nio.py index ec7c5537..0741e66f 100644 --- a/doc/tutorials/images_scripts/nio.py +++ b/doc/tutorials/images_scripts/nio.py @@ -51,7 +51,7 @@ U = 8.0 J = 1.0 -U_sph = U_matrix(l=2, U_int=U, J_hund=J) +U_sph = U_matrix_slater(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) diff --git a/doc/tutorials/images_scripts/nio_csc.py b/doc/tutorials/images_scripts/nio_csc.py index abf7e674..6c4b182d 100644 --- a/doc/tutorials/images_scripts/nio_csc.py +++ b/doc/tutorials/images_scripts/nio_csc.py @@ -58,7 +58,7 @@ def dmft_cycle(): J = 1.0 - U_sph = U_matrix(l=2, U_int=U, J_hund=J) + U_sph = U_matrix_slater(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) diff --git a/doc/tutorials/sr2mgoso6_nosoc.rst b/doc/tutorials/sr2mgoso6_nosoc.rst index 4bbd3684..de14a606 100644 --- a/doc/tutorials/sr2mgoso6_nosoc.rst +++ b/doc/tutorials/sr2mgoso6_nosoc.rst @@ -128,7 +128,7 @@ We now set up the interaction Hamiltonian. Since we want to rotate the interacti U = 2.0 J = 0.2 - U_mat = U_matrix(l=2,U_int=U,J_hund=J,basis='other', T=SK.T[0].conjugate()) + U_mat = U_matrix_slater(l=2,U_int=U,J_hund=J,basis='other', T=SK.T[0].conjugate()) In the last line we use the Wien2k convention to write the U matrix in the cubic harmonics. Next, we want to set up a Hamiltonian and rotate it into the *solver* basis:: diff --git a/doc/tutorials/sr2mgoso6_soc.rst b/doc/tutorials/sr2mgoso6_soc.rst index 847a375c..49dd4765 100644 --- a/doc/tutorials/sr2mgoso6_soc.rst +++ b/doc/tutorials/sr2mgoso6_soc.rst @@ -124,7 +124,7 @@ We now set up the interaction Hamiltonian. Since we want to rotate the interacti U = 2.0 J = 0.2 - U_sph = U_matrix(l=2, U_int=U, J_hund=J) + U_sph = U_matrix_slater(l=2, U_int=U, J_hund=J) U_sph = np.kron(np.reshape(np.eye(2),(1,2,1,2)),np.kron(np.reshape(np.eye(2),(2,1,2,1)),U_sph)) # inflating the matrix U_mat = transform_U_matrix(U_sph, SK.T[0].conjugate()) diff --git a/doc/tutorials/svo_elk/dft_dmft_cthyb_elk.py b/doc/tutorials/svo_elk/dft_dmft_cthyb_elk.py index 8679c492..3e757395 100644 --- a/doc/tutorials/svo_elk/dft_dmft_cthyb_elk.py +++ b/doc/tutorials/svo_elk/dft_dmft_cthyb_elk.py @@ -67,7 +67,7 @@ h_int = h_int_density(spin_names, n_orb, map_operator_structure=SK.sumk_to_solve #J = 0.8 #dc_type = 0 # DC type: 0 FLL, 1 Held, 2 AMF ## Construct Slater U matrix -#U_sph = U_matrix(l=2, U_int=U, J_hund=J) +#U_sph = U_matrix_slater(l=2, U_int=U, J_hund=J) #U_cubic = transform_U_matrix(U_sph, spherical_to_cubic(l=2, convention='wien2k')) #Umat = t2g_submatrix(U_cubic, convention='wien2k') ## Construct Slater Hamiltonian diff --git a/test/python/basis_transformation.py b/test/python/basis_transformation.py index 665e73ab..8072588e 100644 --- a/test/python/basis_transformation.py +++ b/test/python/basis_transformation.py @@ -73,10 +73,10 @@ for dmi in dm: # Test convert_operator SK = SumkDFT(hdf_file = 'SrVO3.ref.h5', use_dft_blocks=True) BS = SK.block_structure -from triqs.operators.util import h_int_slater, U_matrix, t2g_submatrix, transform_U_matrix +from triqs.operators.util import h_int_slater, U_matrix_slater, t2g_submatrix, transform_U_matrix -U3x3 = t2g_submatrix(U_matrix(2, U_int=2, J_hund=0.2, basis='spheric')) +U3x3 = t2g_submatrix(U_matrix_slater(2, U_int=2, J_hund=0.2, basis='spheric')) BS.transformation = [{'up':np.eye(3), 'down': np.eye(3)}] H0 = h_int_slater(spin_names=['up','down'], n_orb=3, U_matrix=U3x3, off_diag=False)