From 2ff1905ce0d6bbf49e6be20d57af713ff0f413cb Mon Sep 17 00:00:00 2001 From: Priyanka Seth Date: Mon, 22 Sep 2014 19:20:41 +0200 Subject: [PATCH] Changes to tests --- test/CMakeLists.txt | 2 +- test/SrVO3.h5 | Bin 662272 -> 697656 bytes test/U_mat.output.h5 | Bin 12344 -> 19592 bytes test/U_mat.py | 32 +++++----------- test/hk_convert.output.h5 | Bin 33968 -> 33968 bytes test/hk_convert.py | 2 +- ...miltonian.hk => hk_convert_hamiltonian.hk} | 0 test/srvo3_Gloc.output.h5 | Bin 150842 -> 159280 bytes test/srvo3_Gloc.py | 35 +++++++----------- test/sumklda_basic.output.h5 | Bin 11536 -> 11536 bytes test/wien2k_convert.output.h5 | Bin 630112 -> 630112 bytes 11 files changed, 25 insertions(+), 46 deletions(-) rename test/{hamiltonian.hk => hk_convert_hamiltonian.hk} (100%) diff --git a/test/CMakeLists.txt b/test/CMakeLists.txt index 70bab742..b7425494 100644 --- a/test/CMakeLists.txt +++ b/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 ${CMAKE_CURRENT_BINARY_DIR}) triqs_add_test_hdf(wien2k_convert " -p 1.e-6" ) triqs_add_test_hdf(hk_convert " -p 1.e-6" ) triqs_add_test_hdf(sumklda_basic " -d 1.e-6" ) diff --git a/test/SrVO3.h5 b/test/SrVO3.h5 index 9e3a236359f5c183be8b8c27cd7806f26d0197ad..d82e165ef94097c4e3fb126611d5d231a739dc74 100644 GIT binary patch delta 5275 zcmb_gU2GKB6~1%tu03})z)%QT$Ff)_I1ErZi&LtNP?AMX(@jhamT_<^1+N7*>%^ET z#u&(tmyjQ~q|GK1xCWxcRuq{iFLt-;IJH{2X)8HYt+sh`B^qrXDp^65mP(O`sG{6o zc4js_1p7*}bH6iZzBzODobTS<>~F1^%bRl+OnflCxfj7C$iIa?*Vcgu;A1>2&WQ^K zosgBEglkVvgkPHoYxIEbL>S%OO`5Z~KD4$yw#O~@qCF;`lGtgKa|+!tvN(*)>6wz| z*jnPX*hxf>5Iw^5sG>);8#}3IcaW(k@jmzKS^d{D zXpr3hDQo8HeJp4qzJmh|d8B99URhLMCKhd`AGU2;h|gyozG)3z^^%KjG@Y 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################################################################################ # # 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) - -T = numpy.zeros([5,5],numpy.complex_) -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() +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)) +U,Up = reduce_4index_to_2index(U_cubic) ar = HDFArchive('U_mat.output.h5') -ar['U'] = U.U -ar['Up'] = U.Up -ar['Ufull'] = U.Ufull -del ar +ar['Ufull_sph'] = U_sph +ar['Ufull_cubic'] = U_cubic +ar['U'] = U +ar['Up'] = Up +del ar diff --git a/test/hk_convert.output.h5 b/test/hk_convert.output.h5 index c150bda9f0e400ba9b4a30511845b259ee305700..dd2d3f0af9cbe43d0b657f59aeb162fde005851c 100644 GIT binary patch delta 414 zcmdnc$+Q88mawyP1S^CvFmz1Z*gLsFLSl0O#~Dr*kl1DgAs$8u%Rm^$au9*B0z^d^ zk@bF1QJO3z9)&FAASba|K?0`1KoZ7skUGNwF<3x3gbB==tRVDia*&!5f|H~Us)&R46^OehJ4nsjye(uK)ZT)yEi6!fXH49fJ9&bG yz~&XvI!sWpf{7bTCkMpcfm#&r0+XnixUqKf2Nj{oTuHkiHW@fLZRSc|rU(ERJ9Cc! delta 414 zcmdnc$+Q88mawxg46qGmVCa~*v3GKVgv90mjx(GrAhFE~LOhHti$E*`VHnFn1jY&w z6=7rt$wKvhP*IvJB_4$=(jtk=2{K0hz3#y2N_Z5h{Cp$>Z+q^Ag8`R!{uq`Z5e`ieG zm^*obgTUq$(K<{}v4V*kOD6}!-GN#Z?*fykn7FZa@&^^6$y`ahAT}8|IBn)iUZw~D D2gQjx diff --git a/test/hk_convert.py b/test/hk_convert.py index e8298402..55b40e3e 100644 --- a/test/hk_convert.py +++ b/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 = 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