diff --git a/dft_dmft_cthyb.py b/dft_dmft_cthyb.py index 0ca76b16..e5a26b32 100644 --- a/dft_dmft_cthyb.py +++ b/dft_dmft_cthyb.py @@ -1,10 +1,10 @@ import pytriqs.utility.mpi as mpi from pytriqs.operators.util import * from pytriqs.archive import HDFArchive -from pytriqs.applications.impurity_solvers.cthyb import * -from pytriqs.gf.local import * -from pytriqs.applications.dft.sumk_dft import * -from pytriqs.applications.dft.converters.wien2k_converter import * +from triqs_cthyb import * +from pytriqs.gf import * +from triqs_dft_tools.sumk_dft import * +from triqs_dft_tools.converters.wien2k_converter import * dft_filename='Gd_fcc' U = 9.6 @@ -52,12 +52,12 @@ spin_names = ["up","down"] orb_names = [i for i in range(n_orb)] # Use GF structure determined by DFT blocks -gf_struct = SK.gf_struct_solver[0] +gf_struct = [(block, indices) for block, indices in SK.gf_struct_solver[0].iteritems()] # Construct U matrix for density-density calculations Umat, Upmat = U_matrix_kanamori(n_orb=n_orb, U_int=U, J_hund=J) # Construct Hamiltonian and solver h_int = h_int_density(spin_names, orb_names, map_operator_structure=SK.sumk_to_solver[0], U=Umat, Uprime=Upmat, H_dump="H.txt") -S = Solver(beta=beta, gf_struct=list(gf_struct)) +S = Solver(beta=beta, gf_struct=gf_struct) if previous_present: chemical_potential = 0 diff --git a/doc/documentation.rst b/doc/documentation.rst index 2ab27e0b..b000a6c8 100644 --- a/doc/documentation.rst +++ b/doc/documentation.rst @@ -1,4 +1,4 @@ -.. module:: pytriqs.applications.dft +.. module:: triqs_dft_tools .. _documentation: diff --git a/doc/guide/SrVO3.rst b/doc/guide/SrVO3.rst index cbd77d4b..85cb1ba6 100644 --- a/doc/guide/SrVO3.rst +++ b/doc/guide/SrVO3.rst @@ -23,11 +23,11 @@ Loading modules First, we load the necessary modules:: - from pytriqs.applications.dft.sumk_dft import * - from pytriqs.gf.local import * + from triqs_dft_tools.sumk_dft import * + from pytriqs.gf import * from pytriqs.archive import HDFArchive from pytriqs.operators.util import * - from pytriqs.applications.impurity_solvers.cthyb import * + from triqs_cthyb import * The last two lines load the modules for the construction of the :ref:`CTHYB solver `. @@ -80,7 +80,7 @@ each material individually. A guide on how to set the tail fit parameters is giv The next step is to initialize the -:class:`solver class `. +:class:`solver class `. It consist of two parts: #. Calculating the multi-band interaction matrix, and constructing the @@ -94,7 +94,7 @@ The first step is done using methods of the :ref:`TRIQS ` lib spin_names = ["up","down"] orb_names = [i for i in range(n_orb)] # Use GF structure determined by DFT blocks: - gf_struct = SK.gf_struct_solver[0] + gf_struct = [(block, indices) for block, indices in SK.gf_struct_solver[0].iteritems()] # Construct U matrix for density-density calculations: Umat, Upmat = U_matrix_kanamori(n_orb=n_orb, U_int=U, J_hund=J) @@ -104,7 +104,7 @@ Kanamori definitions of :math:`U` and :math:`J`. Next, we construct the Hamiltonian and the solver:: h_int = h_int_density(spin_names, orb_names, map_operator_structure=SK.sumk_to_solver[0], U=Umat, Uprime=Upmat) - S = Solver(beta=beta, gf_struct=list(gf_struct)) + S = Solver(beta=beta, gf_struct=gf_struct) As you see, we take only density-density interactions into account. Other Hamiltonians with, e.g. with full rotational invariant interactions are: @@ -213,7 +213,7 @@ and perform only one DMFT iteration. The resulting self energy can be tail fitte S.Sigma_iw[name].fit_tail(fit_n_moments = 4, fit_min_n = 60, fit_max_n = 140) Plot the self energy and adjust the tail fit parameters such that you obtain a -proper fit. The :meth:`fit_tail function ` is part +proper fit. The :meth:`fit_tail function ` is part of the :ref:`TRIQS ` library. For a self energy which is going to zero for :math:`i\omega \rightarrow 0` our suggestion is diff --git a/doc/guide/analysis.rst b/doc/guide/analysis.rst index 58203400..7563e287 100644 --- a/doc/guide/analysis.rst +++ b/doc/guide/analysis.rst @@ -27,7 +27,7 @@ Initialisation All tools described below are collected in an extension of the :class:`SumkDFT ` class and are loaded by importing the module :class:`SumkDFTTools `:: - from pytriqs.applications.dft.sumk_dft_tools import * + from triqs_dft_tools.sumk_dft_tools import * The initialisation of the class is equivalent to that of the :class:`SumkDFT ` class:: @@ -37,7 +37,7 @@ class:: Note that all routines available in :class:`SumkDFT ` are also available here. If required, we have to load and initialise the real frequency self energy. Most conveniently, -you have your self energy already stored as a real frequency :class:`BlockGf ` object +you have your self energy already stored as a real frequency :class:`BlockGf ` object in a hdf5 file:: ar = HDFArchive('case.h5', 'a') @@ -45,10 +45,10 @@ in a hdf5 file:: You may also have your self energy stored in text files. For this case the :ref:`TRIQS ` library offers the function :meth:`read_gf_from_txt`, which is able to load the data from text files of one Greens function block -into a real frequency :class:`ReFreqGf ` object. Loading each block separately and -building up a :class:´BlockGf ´ is done with:: +into a real frequency :class:`ReFreqGf ` object. Loading each block separately and +building up a :class:´BlockGf ´ is done with:: - from pytriqs.gf.local.tools import * + from pytriqs.gf.tools import * # get block names n_list = [n for n,nl in SK.gf_struct_solver[0].iteritems()] # load sigma for each block - in this example sigma is composed of 1x1 blocks diff --git a/doc/guide/conversion.rst b/doc/guide/conversion.rst index 16573cd0..e43b4796 100644 --- a/doc/guide/conversion.rst +++ b/doc/guide/conversion.rst @@ -107,7 +107,7 @@ Now we convert these files into an hdf5 file that can be used for the DMFT calculations. For this purpose we use the python module :class:`Wien2kConverter `. It is initialized as:: - from pytriqs.applications.dft.converters.wien2k_converter import * + from triqs_dft_tools.converters.wien2k_converter import * Converter = Wien2kConverter(filename = case) The only necessary parameter to this construction is the parameter `filename`. @@ -337,7 +337,7 @@ matrix of the imaginary part, and then move on to the next :math:`\mathbf{k}`-po The converter itself is used as:: - from pytriqs.applications.dft.converters.hk_converter import * + from triqs_dft_tools.converters.hk_converter import * Converter = HkConverter(filename = hkinputfile) Converter.convert_dft_input() @@ -371,7 +371,7 @@ as a placeholder for the actual prefix chosen by the user when creating the input for :program:`wannier90`. Once these two files are available, one can use the converter as follows:: - from pytriqs.applications.dft.converters import Wannier90Converter + from triqs_dft_tools.converters import Wannier90Converter Converter = Wannier90Converter(seedname='seedname') Converter.convert_dft_input() diff --git a/doc/guide/dftdmft_singleshot.rst b/doc/guide/dftdmft_singleshot.rst index 5afcc80e..f1ac3b81 100644 --- a/doc/guide/dftdmft_singleshot.rst +++ b/doc/guide/dftdmft_singleshot.rst @@ -22,7 +22,7 @@ The first thing is the :class:`SumkDFT ` class. It contains all basic routines that are necessary to perform a summation in k-space to get the local quantities used in DMFT. It is initialized by:: - from pytriqs.applications.dft.sumk_dft import * + from triqs_dft_tools.sumk_dft import * SK = SumkDFT(hdf_file = filename + '.h5') diff --git a/doc/guide/images_scripts/Ce-gamma.py b/doc/guide/images_scripts/Ce-gamma.py index a8d3453c..952065ea 100644 --- a/doc/guide/images_scripts/Ce-gamma.py +++ b/doc/guide/images_scripts/Ce-gamma.py @@ -1,5 +1,5 @@ -from pytriqs.applications.dft.sumk_dft import * -from pytriqs.applications.dft.converters.wien2k_converter import * +from triqs_dft_tools.sumk_dft import * +from triqs_dft_tools.converters.wien2k_converter import * from pytriqs.applications.impurity_solvers.hubbard_I.hubbard_solver import Solver import os diff --git a/doc/guide/images_scripts/Ce-gamma_DOS.py b/doc/guide/images_scripts/Ce-gamma_DOS.py index bc72d14d..c96d756f 100644 --- a/doc/guide/images_scripts/Ce-gamma_DOS.py +++ b/doc/guide/images_scripts/Ce-gamma_DOS.py @@ -1,5 +1,5 @@ -from pytriqs.applications.dft.sumk_dft_tools import * -from pytriqs.applications.dft.converters.wien2k_converter import * +from triqs_dft_tools.sumk_dft_tools import * +from triqs_dft_tools.converters.wien2k_converter import * from pytriqs.applications.impurity_solvers.hubbard_I.hubbard_solver import Solver # Creates the data directory, cd into it: diff --git a/doc/guide/images_scripts/dft_dmft_cthyb.py b/doc/guide/images_scripts/dft_dmft_cthyb.py index 51c7ce93..74ad4a42 100644 --- a/doc/guide/images_scripts/dft_dmft_cthyb.py +++ b/doc/guide/images_scripts/dft_dmft_cthyb.py @@ -1,9 +1,9 @@ import pytriqs.utility.mpi as mpi from pytriqs.operators.util import * from pytriqs.archive import HDFArchive -from pytriqs.applications.impurity_solvers.cthyb import * -from pytriqs.gf.local import * -from pytriqs.applications.dft.sumk_dft import * +from triqs_cthyb import * +from pytriqs.gf import * +from triqs_dft_tools.sumk_dft import * dft_filename='SrVO3' U = 4.0 @@ -30,7 +30,7 @@ p["fit_min_n"] = 30 p["fit_max_n"] = 60 # If conversion step was not done, we could do it here. Uncomment the lines it you want to do this. -#from pytriqs.applications.dft.converters.wien2k_converter import * +#from triqs_dft_tools.converters.wien2k_converter import * #Converter = Wien2kConverter(filename=dft_filename, repacking=True) #Converter.convert_dft_input() #mpi.barrier() @@ -58,14 +58,14 @@ spin_names = ["up","down"] orb_names = [i for i in range(n_orb)] # Use GF structure determined by DFT blocks -gf_struct = SK.gf_struct_solver[0] +gf_struct = [(block, indices) for block, indices in SK.gf_struct_solver[0].iteritems()] # Construct U matrix for density-density calculations Umat, Upmat = U_matrix_kanamori(n_orb=n_orb, U_int=U, J_hund=J) # Construct density-density Hamiltonian and solver h_int = h_int_density(spin_names, orb_names, map_operator_structure=SK.sumk_to_solver[0], U=Umat, Uprime=Upmat, H_dump="H.txt") -S = Solver(beta=beta, gf_struct=list(gf_struct)) +S = Solver(beta=beta, gf_struct=gf_struct) if previous_present: chemical_potential = 0 diff --git a/doc/guide/images_scripts/dft_dmft_cthyb_slater.py b/doc/guide/images_scripts/dft_dmft_cthyb_slater.py index 62079b1b..f66e0526 100644 --- a/doc/guide/images_scripts/dft_dmft_cthyb_slater.py +++ b/doc/guide/images_scripts/dft_dmft_cthyb_slater.py @@ -1,10 +1,10 @@ import pytriqs.utility.mpi as mpi from pytriqs.operators.util import * from pytriqs.archive import HDFArchive -from pytriqs.applications.impurity_solvers.cthyb import * -from pytriqs.gf.local import * -from pytriqs.applications.dft.sumk_dft import * -from pytriqs.applications.dft.converters.wien2k_converter import * +from triqs_cthyb import * +from pytriqs.gf import * +from triqs_dft_tools.sumk_dft import * +from triqs_dft_tools.converters.wien2k_converter import * dft_filename='SrVO3' U = 9.6 @@ -31,7 +31,7 @@ p["fit_min_n"] = 30 p["fit_max_n"] = 60 # If conversion step was not done, we could do it here. Uncomment the lines it you want to do this. -#from pytriqs.applications.dft.converters.wien2k_converter import * +#from triqs_dft_tools.converters.wien2k_converter import * #Converter = Wien2kConverter(filename=dft_filename, repacking=True) #Converter.convert_dft_input() #mpi.barrier() @@ -59,14 +59,14 @@ spin_names = ["up","down"] orb_names = [i for i in range(n_orb)] # Use GF structure determined by DFT blocks -gf_struct = SK.gf_struct_solver[0] +gf_struct = [(block, indices) for block, indices in SK.gf_struct_solver[0].iteritems()] # Construct Slater U matrix Umat = U_matrix(n_orb=n_orb, U_int=U, J_hund=J, basis='cubic',) # Construct Hamiltonian and solver h_int = h_int_slater(spin_names, orb_names, map_operator_structure=SK.sumk_to_solver[0], U_matrix=Umat) -S = Solver(beta=beta, gf_struct=list(gf_struct)) +S = Solver(beta=beta, gf_struct=gf_struct) if previous_present: chemical_potential = 0 diff --git a/doc/guide/transport.rst b/doc/guide/transport.rst index 46b80306..38cd48f6 100644 --- a/doc/guide/transport.rst +++ b/doc/guide/transport.rst @@ -76,8 +76,8 @@ Using the transport code First we have to read the Wien2k files and store the relevant information in the hdf5 archive:: - from pytriqs.applications.dft.converters.wien2k_converter import * - from pytriqs.applications.dft.sumk_dft_tools import * + from triqs_dft_tools.converters.wien2k_converter import * + from triqs_dft_tools.sumk_dft_tools import * Converter = Wien2kConverter(filename='case', repacking=True) Converter.convert_transport_input() diff --git a/doc/index.rst b/doc/index.rst index 3867ab87..32d930ab 100644 --- a/doc/index.rst +++ b/doc/index.rst @@ -1,6 +1,6 @@ .. index:: DFTTools -.. module:: pytriqs.applications.dft +.. module:: triqs_dft_tools .. _dft: diff --git a/python/converters/plovasp/examples/ce/hf_solver.py b/python/converters/plovasp/examples/ce/hf_solver.py index 64005660..07d67aaf 100644 --- a/python/converters/plovasp/examples/ce/hf_solver.py +++ b/python/converters/plovasp/examples/ce/hf_solver.py @@ -21,7 +21,7 @@ ################################################################################ from types import * -#from pytriqs.applications.dft.U_matrix import * +#from triqs_dft_tools.U_matrix import * from U_matrix import * from pytriqs.gf import * #from hubbard_I import gf_hi_fullu, sigma_atomic_fullu diff --git a/python/converters/plovasp/examples/ce/test_ham_hf.py b/python/converters/plovasp/examples/ce/test_ham_hf.py index 903b0c20..1243b85c 100644 --- a/python/converters/plovasp/examples/ce/test_ham_hf.py +++ b/python/converters/plovasp/examples/ce/test_ham_hf.py @@ -1,6 +1,6 @@ -#from pytriqs.applications.dft.sumk_dft import * +#from triqs_dft_tools.sumk_dft import * from sumk_dft import * -#from pytriqs.applications.dft.converters.wien2k_converter import * +#from triqs_dft_tools.converters.wien2k_converter import * from converters.vasp_converter import * #from pytriqs.applications.impurity_solvers.hubbard_I.hubbard_solver import Solver from hf_solver import Solver diff --git a/python/converters/wien2k_converter.py b/python/converters/wien2k_converter.py index e5f1e544..8664e0b0 100644 --- a/python/converters/wien2k_converter.py +++ b/python/converters/wien2k_converter.py @@ -502,7 +502,7 @@ class Wien2kConverter(ConverterTools): - symmetries from :file:`case.outputs`, if those Wien2k files are present and stores the data in the hdf5 archive. - This function is automatically called by :meth:`convert_dft_input `. + This function is automatically called by :meth:`convert_dft_input `. """ diff --git a/python/trans_basis.py b/python/trans_basis.py index 135e72c9..91a014a5 100644 --- a/python/trans_basis.py +++ b/python/trans_basis.py @@ -1,5 +1,5 @@ -from pytriqs.applications.dft.sumk_dft import * -from pytriqs.applications.dft.converters import Wien2kConverter +from triqs_dft_tools.sumk_dft import * +from triqs_dft_tools.converters import Wien2kConverter from pytriqs.gf import * from pytriqs.archive import * import pytriqs.utility.mpi as mpi diff --git a/shells/plovasp.bash.in b/shells/plovasp.bash.in index ce55bcde..9229f4e1 100755 --- a/shells/plovasp.bash.in +++ b/shells/plovasp.bash.in @@ -1,4 +1,4 @@ #!/bin/bash -@CMAKE_INSTALL_PREFIX@/bin/pytriqs -m pytriqs.applications.dft.converters.plovasp.converter $@ +@CMAKE_INSTALL_PREFIX@/bin/pytriqs -m triqs_dft_tools.converters.plovasp.converter $@ diff --git a/shells/vasp_dmft.bash.in b/shells/vasp_dmft.bash.in index ca6aecd0..ad4f6543 100755 --- a/shells/vasp_dmft.bash.in +++ b/shells/vasp_dmft.bash.in @@ -83,5 +83,5 @@ stdbuf -o 0 $MPIRUN_CMD -np $NPROC "$VASP_DIR" & PYTRIQS=@CMAKE_INSTALL_PREFIX@/bin/pytriqs -$MPIRUN_CMD -np $NPROC $PYTRIQS -m pytriqs.applications.dft.converters.plovasp.sc_dmft $(jobs -p) $NITER $DMFT_SCRIPT 'plo.cfg' || kill %1 +$MPIRUN_CMD -np $NPROC $PYTRIQS -m triqs_dft_tools.converters.plovasp.sc_dmft $(jobs -p) $NITER $DMFT_SCRIPT 'plo.cfg' || kill %1