Changes to tests

test/CMakeLists.txt

@@ -1,7 +1,7 @@
 # load triqs helper to set up tests
 find_package(TriqsTest)
 
-FILE(COPY SrVO3.h5 SrVO3.ctqmcout SrVO3.symqmc SrVO3.sympar SrVO3.parproj hamiltonian.hk DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
+FILE(COPY SrVO3.h5 SrVO3.ctqmcout SrVO3.symqmc SrVO3.sympar SrVO3.parproj hk_convert_hamiltonian.hk DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
 triqs_add_test_hdf(wien2k_convert " -p 1.e-6" )
 triqs_add_test_hdf(hk_convert " -p 1.e-6" )
 triqs_add_test_hdf(sumklda_basic " -d 1.e-6" )

test/U_mat.py

@@ -1,4 +1,3 @@
-
 ################################################################################
 #
 # TRIQS: a Toolbox for Research in Interacting Quantum Systems
@@ -22,29 +21,16 @@
 
 from pytriqs.archive import *
 import numpy
-from pytriqs.applications.dft.U_matrix import Umatrix
+from pytriqs.applications.dft.U_matrix import *
 
-U = Umatrix(U_interact = 2.0, J_hund = 0.5, l=2)
+U_sph = U_matrix(l=2, U_int=2.0, J_hund=0.5)
-
+U_cubic = transform_U_matrix(U_sph,spherical_to_cubic(l=2))
-T = numpy.zeros([5,5],numpy.complex_)
+U,Up = reduce_4index_to_2index(U_cubic)
-sqtwo = 1.0/numpy.sqrt(2.0)
-T[0,0] = 1j*sqtwo
-T[0,4] = -1j*sqtwo
-T[1,1] = -1j*sqtwo
-T[1,3] = -1j*sqtwo
-T[2,2] = 1.0
-T[3,1] = -sqtwo
-T[3,3] = sqtwo
-T[4,0] = sqtwo
-T[4,4] = sqtwo
-
-U(T=T)
-
-U.reduce_matrix()
 
 ar = HDFArchive('U_mat.output.h5')
-ar['U'] = U.U
+ar['Ufull_sph'] = U_sph
-ar['Up'] = U.Up
+ar['Ufull_cubic'] = U_cubic
-ar['Ufull'] = U.Ufull
+ar['U'] = U
-del ar
+ar['Up'] = Up
 
+del ar

test/hk_convert.py

@@ -24,6 +24,6 @@
 from pytriqs.applications.dft.converters import *
 from pytriqs.archive import *
 
-Converter = HkConverter(hk_file='hamiltonian.hk',hdf_file='hk_convert.output.h5')
+Converter = HkConverter(hk_file='hk_convert_hamiltonian.hk',hdf_file='hk_convert.output.h5')
 
 Converter.convert_dmft_input()

test/srvo3_Gloc.py

@@ -1,5 +1,3 @@
-
-
 ################################################################################
 #
 # TRIQS: a Toolbox for Research in Interacting Quantum Systems
@@ -24,36 +22,31 @@
 from pytriqs.archive import *
 from pytriqs.applications.dft.sumk_lda import *
 from pytriqs.applications.dft.converters.wien2k_converter import *
+from pytriqs.applications.dft.solver_multiband import *
+from pytriqs.applications.dft.U_matrix import *
+from pytriqs.applications.impurity_solvers.cthyb import *
 
-#=====================================================
+# Basic input parameters
-#Basic input parameters:
-LDAFilename = 'SrVO3'
 U = 4.0
 J = 0.6
-Beta = 40
+beta = 40
-DC_type = 1                      # DC type: 0 FLL, 1 Held, 2 AMF
-useBlocs = True                  # use bloc structure from LDA input
-useMatrix = False                # True: Slater parameters, False: Kanamori parameters U+2J, U, U-J
-use_spinflip = False             # use the full rotational invariant interaction?
-#=====================================================
-
-#U=U-2*J
-
-HDFfilename = LDAFilename+'.h5'
 
 # Init the SumK class
 SK=SumkLDA(hdf_file='SrVO3.h5',use_lda_blocks=True)
 
-
+num_orbitals = SK.corr_shells[0][3]
-Norb = SK.corr_shells[0][3]
 l = SK.corr_shells[0][2]
+spin_names = ["up","down"]
+orb_names = ["%s"%i for i in range(num_orbitals)]
+orb_hybridized = False
 
+# Construct U matrix for density-density calculations
+Umat, Upmat = U_matrix_kanamori(n_orb=num_orbitals, U_int=U, J_hund=J)
 
-from pytriqs.applications.dft.solver_multiband import *
+L = LocalProblem(spin_names, orb_names, orb_hybridized, h_loc_type="density", U=Umat, Uprime=Upmat, H_dump="srvo3_Gloc_H.txt" )
+S = Solver(beta=beta, gf_struct=L.gf_struct)
 
-S=SolverMultiBand(beta=Beta,n_orb=Norb,gf_struct=SK.gf_struct_solver[0],map=SK.map[0])
+SK.put_Sigma([S.Sigma_iw]) 
-
-SK.put_Sigma([S.Sigma])
 Gloc=SK.extract_G_loc()
 
 ar = HDFArchive('srvo3_Gloc.output.h5','w')