diff --git a/doc/guide/SrVO3.rst b/doc/guide/SrVO3.rst index f5a5979b..30afb7b9 100644 --- a/doc/guide/SrVO3.rst +++ b/doc/guide/SrVO3.rst @@ -183,7 +183,7 @@ will be stored in a separate subgroup in the hdf5 file, called `dmft_output`. Note that this script performs 15 DMFT cycles, but does not check for convergence. Of course, it would be possible to build in convergence criteria. A simple check for convergence can be also done if you store multiple quantities -of each iteration and analyze the convergence by hand. In general, it is advisable +of each iteration and analyse the convergence by hand. In general, it is advisable to start with a lower statistics (less measurements), but then increase it at a point close to converged results (e.g. after a few initial iterations). This helps to keep computational costs low during the first iterations. diff --git a/doc/guide/conversion.rst b/doc/guide/conversion.rst index 1e695149..c9d2c5c4 100644 --- a/doc/guide/conversion.rst +++ b/doc/guide/conversion.rst @@ -263,6 +263,15 @@ For the conversion to a h5 file we use on the python level (in analogy to the Wi Converter = VaspConverter(filename = filename) Converter.convert_dft_input() +As usual, the resulting h5-file can then be used with the SumkDFT class. + +Note that the automatic detection of the correct blockstructure might fail for VASP inputs. +This can be circumvented by increase the :class:`SumkDFT ` threshold to e.g.:: + + SK.analyse_block_structure(threshold = 1e-4) + +However, only do this after a careful study of the density matrix and the dos in the wannier basis. + A general H(k) -------------- @@ -445,7 +454,7 @@ In our `Pnma`-LaVO\ :sub:`3` example, for instance, we could use:: where the ``x=-1,1,0`` option indicates that the V--O bonds in the octahedra are rotated by (approximatively) 45 degrees with respect to the axes of the `Pbnm` cell. -The converter will analyze the matrix elements of the local Hamiltonian +The converter will analyse the matrix elements of the local Hamiltonian to find the symmetry matrices `rot_mat` needed for the global-to-local transformation of the basis set for correlated orbitals (see section :ref:`hdfstructure`). diff --git a/python/sumk_dft.py b/python/sumk_dft.py index 1c5c1f99..825b6b5d 100644 --- a/python/sumk_dft.py +++ b/python/sumk_dft.py @@ -58,7 +58,7 @@ class SumkDFT(object): If True, the local Green's function matrix for each spin is divided into smaller blocks with the block structure determined from the DFT density matrix of the corresponding correlated shell. - Alternatively and additionally, the block structure can be analyzed using :meth:`analyse_block_structure ` + Alternatively and additionally, the block structure can be analysed using :meth:`analyse_block_structure ` and manipulated using the SumkDFT.block_structre attribute (see :class:`BlockStructure `). dft_data : string, optional Name of hdf5 subgroup in which DFT data for projector and lattice Green's function construction are stored. diff --git a/test/CMakeLists.txt b/test/CMakeLists.txt index b1dc6e8c..c5b33ea6 100644 --- a/test/CMakeLists.txt +++ b/test/CMakeLists.txt @@ -5,7 +5,7 @@ file(COPY ${CMAKE_CURRENT_SOURCE_DIR}/${all_h5_files} DESTINATION ${CMAKE_CURREN FILE(COPY SrVO3.pmat SrVO3.struct SrVO3.outputs SrVO3.oubwin SrVO3.ctqmcout SrVO3.symqmc SrVO3.sympar SrVO3.parproj SrIrO3_rot.h5 hk_convert_hamiltonian.hk LaVO3-Pnma_hr.dat LaVO3-Pnma.inp DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) # List all tests -set(all_tests wien2k_convert hk_convert w90_convert sumkdft_basic srvo3_Gloc srvo3_transp sigma_from_file blockstructure analyze_block_structure_from_gf analyze_block_structure_from_gf2) +set(all_tests wien2k_convert hk_convert w90_convert sumkdft_basic srvo3_Gloc srvo3_transp sigma_from_file blockstructure analyse_block_structure_from_gf analyse_block_structure_from_gf2) foreach(t ${all_tests}) add_test(NAME ${t} COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/${t}.py) diff --git a/test/analyze_block_structure_from_gf.py b/test/analyse_block_structure_from_gf.py similarity index 98% rename from test/analyze_block_structure_from_gf.py rename to test/analyse_block_structure_from_gf.py index f3b42550..35b699fb 100644 --- a/test/analyze_block_structure_from_gf.py +++ b/test/analyse_block_structure_from_gf.py @@ -32,13 +32,13 @@ G_new = SK.analyse_block_structure_from_gf(G) # the new block structure block_structure2 = SK.block_structure.copy() -with HDFArchive('analyze_block_structure_from_gf.out.h5','w') as ar: +with HDFArchive('analyse_block_structure_from_gf.out.h5','w') as ar: ar['bs1'] = block_structure1 ar['bs2'] = block_structure2 # check whether the block structure is the same as in the reference -with HDFArchive('analyze_block_structure_from_gf.out.h5','r') as ar,\ - HDFArchive('analyze_block_structure_from_gf.ref.h5','r') as ar2: +with HDFArchive('analyse_block_structure_from_gf.out.h5','r') as ar,\ + HDFArchive('analyse_block_structure_from_gf.ref.h5','r') as ar2: assert ar['bs1'] == ar2['bs1'], 'bs1 not equal' a1 = ar['bs2'] a2 = ar2['bs2'] diff --git a/test/analyze_block_structure_from_gf.ref.h5 b/test/analyse_block_structure_from_gf.ref.h5 similarity index 100% rename from test/analyze_block_structure_from_gf.ref.h5 rename to test/analyse_block_structure_from_gf.ref.h5 diff --git a/test/analyze_block_structure_from_gf2.py b/test/analyse_block_structure_from_gf2.py similarity index 98% rename from test/analyze_block_structure_from_gf2.py rename to test/analyse_block_structure_from_gf2.py index 0f3f90dc..6ada6717 100644 --- a/test/analyze_block_structure_from_gf2.py +++ b/test/analyse_block_structure_from_gf2.py @@ -3,7 +3,7 @@ from sumk_dft import SumkDFT import numpy as np from pytriqs.utility.comparison_tests import assert_block_gfs_are_close -# here we test the SK.analyze_block_structure_from_gf function +# here we test the SK.analyse_block_structure_from_gf function # with GfReFreq, GfReTime