Updating import directives, minor correction to commit

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

doc/documentation.rst

@@ -1,4 +1,4 @@
-.. module:: pytriqs.applications.dft
+.. module:: triqs_dft_tools
 
 .. _documentation:
 

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 <triqscthyb:welcome>`.
@@ -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 <pytriqs.applications.impurity_solvers.cthyb.Solver>`.
+:class:`solver class <triqs_cthyb.Solver>`.
 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 <triqslibs:welcome>` 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 <pytriqs.gf.local.tools.tail_fit>` is part
+proper fit. The :meth:`fit_tail function <pytriqs.gf.tools.tail_fit>` is part
 of the :ref:`TRIQS <triqslibs:welcome>` library.
 
 For a self energy which is going to zero for :math:`i\omega \rightarrow 0` our suggestion is

doc/guide/analysis.rst

@@ -27,7 +27,7 @@ Initialisation
 All tools described below are collected in an extension of the :class:`SumkDFT <dft.sumk_dft.SumkDFT>` class and are
 loaded by importing the module :class:`SumkDFTTools <dft.sumk_dft_tools.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 <dft.sumk_dft.SumkDFT>`
 class::
@@ -37,7 +37,7 @@ class::
 Note that all routines available in :class:`SumkDFT <dft.sumk_dft.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 <pytriqs.gf.local.BlockGf>` object
+you have your self energy already stored as a real frequency :class:`BlockGf <pytriqs.gf.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 <triqslibs:welcome>` 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 <pytriqs.gf.local.ReFreqGf>` object. Loading each block separately and
-building up a :class:´BlockGf <pytriqs.gf.local.BlockGf>´ is done with::
+into a real frequency :class:`ReFreqGf <pytriqs.gf.ReFreqGf>` object. Loading each block separately and
+building up a :class:´BlockGf <pytriqs.gf.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

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 <dft.converters.wien2k_converter.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()
 

doc/guide/dftdmft_singleshot.rst

@@ -22,7 +22,7 @@ The first thing is the :class:`SumkDFT <dft.sumk_dft.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')
 
 

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

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:

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

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

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()

doc/index.rst

@@ -1,6 +1,6 @@
 .. index:: DFTTools
 
-.. module:: pytriqs.applications.dft
+.. module:: triqs_dft_tools
 
 .. _dft:
 

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

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

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 <pytriqs.applications.dft.converters.wien2k_converter.Wien2kConverter.convert_dft_input>`. 
+        This function is automatically called by :meth:`convert_dft_input <triqs_dft_tools.converters.wien2k_converter.Wien2kConverter.convert_dft_input>`. 
 
         """
 

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

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 $@
 

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