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[fix] U_matrix renamed to U_matrix_slater e7310c8

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This commit is contained in:
Alexander Hampel 2023-06-02 10:14:54 -04:00
parent beb9fc6fc6
commit b2271d578e
9 changed files with 10 additions and 10 deletions
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2
doc/tutorials/images_scripts/Sr2MgOsO6_SOC.py
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@ -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: # Now we set up the U matrix, first in cubic (Wien2k) convention:
U = 2.0 U = 2.0
J = 0.2 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_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()) U_mat = transform_U_matrix(U_sph, SK.T[0].conjugate())

2
doc/tutorials/images_scripts/Sr2MgOsO6_noSOC.py
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@ -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: # Now we set up the U matrix, first in cubic Wien2k convention:
U = 2.0 U = 2.0
J = 0.2 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: # Now we set up the Hamiltonian:
h_sumk = h_int_slater(['up','down'], range(5), U_mat, off_diag=True) h_sumk = h_int_slater(['up','down'], range(5), U_mat, off_diag=True)

2
doc/tutorials/images_scripts/dft_dmft_cthyb.py
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@ -26,7 +26,7 @@ dc_type = 1 # DC type: 0 FLL, 1 Held, 2 AMF
#J = 0.8 #J = 0.8
#dc_type = 0 # DC type: 0 FLL, 1 Held, 2 AMF #dc_type = 0 # DC type: 0 FLL, 1 Held, 2 AMF
## Construct Slater U matrix ## 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')) #U_cubic = transform_U_matrix(U_sph, spherical_to_cubic(l=2, convention='wien2k'))
#Umat = t2g_submatrix(U_cubic, convention='wien2k') #Umat = t2g_submatrix(U_cubic, convention='wien2k')
## Construct Slater Hamiltonian ## Construct Slater Hamiltonian

2
doc/tutorials/images_scripts/nio.py
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@ -51,7 +51,7 @@ U = 8.0
J = 1.0 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='')) U_cubic = transform_U_matrix(U_sph, spherical_to_cubic(l=2, convention=''))
Umat, Upmat = reduce_4index_to_2index(U_cubic) Umat, Upmat = reduce_4index_to_2index(U_cubic)

2
doc/tutorials/images_scripts/nio_csc.py
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@ -58,7 +58,7 @@ def dmft_cycle():
J = 1.0 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='')) U_cubic = transform_U_matrix(U_sph, spherical_to_cubic(l=2, convention=''))
Umat, Upmat = reduce_4index_to_2index(U_cubic) Umat, Upmat = reduce_4index_to_2index(U_cubic)

2
doc/tutorials/sr2mgoso6_nosoc.rst
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@ -128,7 +128,7 @@ We now set up the interaction Hamiltonian. Since we want to rotate the interacti
U = 2.0 U = 2.0
J = 0.2 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:: 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::

2
doc/tutorials/sr2mgoso6_soc.rst
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@ -124,7 +124,7 @@ We now set up the interaction Hamiltonian. Since we want to rotate the interacti
U = 2.0 U = 2.0
J = 0.2 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_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()) U_mat = transform_U_matrix(U_sph, SK.T[0].conjugate())

2
doc/tutorials/svo_elk/dft_dmft_cthyb_elk.py
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@ -67,7 +67,7 @@ h_int = h_int_density(spin_names, n_orb, map_operator_structure=SK.sumk_to_solve
#J = 0.8 #J = 0.8
#dc_type = 0 # DC type: 0 FLL, 1 Held, 2 AMF #dc_type = 0 # DC type: 0 FLL, 1 Held, 2 AMF
## Construct Slater U matrix ## 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')) #U_cubic = transform_U_matrix(U_sph, spherical_to_cubic(l=2, convention='wien2k'))
#Umat = t2g_submatrix(U_cubic, convention='wien2k') #Umat = t2g_submatrix(U_cubic, convention='wien2k')
## Construct Slater Hamiltonian ## Construct Slater Hamiltonian

4
test/python/basis_transformation.py
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@ -73,10 +73,10 @@ for dmi in dm:
# Test convert_operator # Test convert_operator
SK = SumkDFT(hdf_file = 'SrVO3.ref.h5', use_dft_blocks=True) SK = SumkDFT(hdf_file = 'SrVO3.ref.h5', use_dft_blocks=True)
BS = SK.block_structure 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)}] 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) H0 = h_int_slater(spin_names=['up','down'], n_orb=3, U_matrix=U3x3, off_diag=False)