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Commit Graph

122 Commits

Author SHA1 Message Date
Olivier Parcollet
9c129cb224 [mpi] draft of gf support
- done Matsubara freq for testing and rereading.
- TODO: generalize to other meshes.
- draft for multi var gf
2014-10-18 21:20:01 +02:00
Michel Ferrero
2f2374ea29 Fix issue #128
This is just cosmetics but should be fine.
2014-10-09 13:15:58 +02:00
Michel Ferrero
173a97d07c Fix for issue #134
There was a bug in the transpose of the indices. Added a test.
2014-10-09 12:46:07 +02:00
Priyanka Seth
6a38d6747c Fix in tail-matrix multiplication
Set order_max to correspond to the mask
2014-10-07 13:55:56 +02:00
Priyanka Seth
71fa498833 API change for tail fitters
python fit_tail, replace_by_tail ==> fit_tail_depr, replace_by_tail_depr
c++ set_tail_from_fit ==> fit_tail
2014-10-01 10:52:32 +02:00
Michel Ferrero
d73c1cf00c Fix and wrap set_tail_from_fit
The c++ version of the tail fit is wrapped to python. I also changed
slightly the code so that when replace_by_fit is true the data is
changed all the way to the end of the Matsubara axis not only on the
interval where the fit was done.
2014-09-26 12:35:59 +02:00
Olivier Parcollet
7cf7d09c77 Fix #112 and put back g +=/-= matrix for imfreq
- The issue comes from the fact that the default generated
  += and co by the Python API is the one for immutable types, like int.
- Indeed, in python, for an int :
  x=1
  id(x)
  140266967205832
  x+=1
  id(x)
  140266967205808
- For a mutable type, like a gf, it is necessary to
  add explicitly the xxx_inplace_add functions.
- Added :
   - the generation of the inplace_xxx functions
   - a method in class_ in the wrapper generator that
     deduce all += operator from the + operators.
   - this assumes that the +=, ... are defined in C++.
   - The generation of such operators are optional, with option
     with_inplace_operators in the arithmetic flag.
- Also, added the overload g += M and g -= M for
  g : GfImfreq, M a complex matrix.
  Mainly for legacy Python codes.
2014-09-06 19:07:34 +02:00
Olivier Parcollet
e5928de7f5 Fix #108 (tentatively).
- Pb was that indices for gf where empty when constructed
  with default args from C++.
- changed into : make indices from the shape in the default
  case.
- also added more, simpler construction, for the indices
  to easy C++ construction.
2014-07-24 17:17:16 +02:00
Priyanka Seth
c61b8941ee More prettification: can not --> cannot 2014-07-16 23:30:05 +02:00
Olivier Parcollet
a6e1528730 hdfarchive + gf : two corrections
- hdfarchive : transform the key to string with str
  because they can be unicode and C wrapper does not convert python unicode strings.
- gf : Correct the scheme for BlockGf : not very clean, to be improved ?
2014-07-08 23:38:00 +02:00
Olivier Parcollet
8d7dd34aeb fourier. Add one overload to make_gf_from_fourier API.
- To be able to give explicitely the number of point.
- two functions : if the number of points is not given, take as before.
- updated the doc.
2014-07-03 19:50:16 +02:00
Michel Ferrero
cbfecdf623 Fix make_mesh_fourier_compatible to correct size
The number of points in imaginary time must be at least twice
as big as the number of pionts in matsubara frequencies.
2014-07-02 22:56:06 +02:00
Olivier Parcollet
9583afc671 Fix #98
- A silly copy paste error : the operator - for matrix expression was
  defined twice.
- second error : a typo in unary method.
2014-07-02 18:22:25 +02:00
Michel Ferrero
88f8e4cce4 Fix bug with full bins in Fourier transforms
I also added a test to make sure the time mesh is twice as
long as the frequency mesh. Obviously now some tests don't
pass... I will fix them in the next commit.
2014-07-01 18:04:30 +02:00
Olivier Parcollet
c8be004055 gf : bug correction in make_block_gf
- See comment : a move + undefined order of args eval. of function
  error.
2014-06-23 16:13:27 +02:00
Olivier Parcollet
4af1afbdaf hdf5 : clean up
- For users : only change is :
   H5::H5File in apps. to be replaced by triqs::h5::file, same API.

- using only the C API because :
   - it is cleaner, better documented, more examples.
   - it is the native hdf5 interface.
   - simplify the installation e.g. on mac. Indeed, hdf5 is
     usually installed without C++ interface, which is optional.
     E.g. EPD et al., brew by default.
     Also the infamous mpi+ hdf5_cpp bug, for which we have no clean solution.

- clean the notion of parent of a group. Not needed, better iterate function in C LT API.
- modified doc : no need for C++ bindings any more.
- modified cmake to avoid requiring CPP bindings.
2014-06-22 13:57:47 +02:00
Olivier Parcollet
36a60ce529 tuple tools : simplify
- simplify implementation of several functions.
- clean API, rename, etc...
- add more documentation
2014-06-21 21:11:33 +02:00
Olivier Parcollet
6d12c4b7f6 Fix #92
- A silly error : forgot to resize when rereading indices...
2014-06-21 16:17:40 +02:00
Olivier Parcollet
33b120948d gf: inverse for gf_view and gf
- correction
2014-06-13 17:58:05 +02:00
Olivier Parcollet
0727bddeee Fix #85 : narrowing conversion 2014-06-12 23:01:34 +02:00
Olivier Parcollet
3e0d53564a gf: triqs_auto_assign for gf_view
g[k][om] : missing an overload for views
2014-05-30 22:27:13 +02:00
Olivier Parcollet
2d071bb74b Remove Cython & prepare wrapper for applis.
- removed cython : macro, detection, pxd, etc...
- adapt wrapper tools for external applis.
- cleaned doc for cython
2014-05-30 19:34:13 +02:00
Olivier Parcollet
f2136f7b80 gf. wrap legendre. 2014-05-22 17:56:42 +02:00
Olivier Parcollet
cfe3532c94 array & gf transpose
- implement transposed_view for arrays.
- .transpose method for gf
- wrapped to python
- add call op. for GfImTime, using C++
- Added ChangeLog
- rm matrix_stack
- start cleaning old code
2014-05-22 16:08:23 +02:00
Olivier Parcollet
5c8270c437 gf_block converter 2014-05-21 23:01:52 +02:00
Olivier Parcollet
a9bcc33c7e minor correction for linux
- vector on C++14 has explicit default (until C++14 apparently)
  it is a small difference between libc++ and gnu libstdC++
2014-05-11 21:57:18 +02:00
Olivier Parcollet
e32602180c Cleaning h5 interface 2014-05-11 21:47:52 +02:00
Olivier Parcollet
3a31077d51 gf : new wrapper 2014-05-11 21:47:52 +02:00
Olivier Parcollet
3a9f986461 gf: add a few functions in C++ 2014-05-11 21:47:52 +02:00
Olivier Parcollet
376056f7bd gf : add indices, name in C++ 2014-05-11 21:47:51 +02:00
tayral
7752db89c2 Added linear_to_index to matsub_freq 2014-05-08 12:04:54 +01:00
Olivier Parcollet
8c725f8d5e Work on compilation speed.
- h5/make_h5.... only used in parameters.
- old boost includes before C++11
- remove boost serialization, make macro TRIQS_MAKE_NVP temporarely
- remove boost::is_complex (can be written in 2 lines...)
- move some lib in cpp
2014-05-02 20:49:19 +02:00
Olivier Parcollet
e1e9ee20fd gf: correct auto_assign
- g(om_)(i_,j_) was not working.
- add the triqs_clef_auto_assign function for matrix_proxy.
- simplified a bit the triqs_clef_auto_assign for gf.
2014-04-07 13:21:36 +02:00
Michel Ferrero
82e3b3f02b Fix a bug in bosonic Fourier transform
Appears for full_bins and bosonic GFs.
2014-04-01 17:09:04 +02:00
Olivier Parcollet
8045598534 Attempt to fix gelss call in fit_tail.
uncommenting the resize fix the issue on linux.
valgrind reports no error any more.
What was the problem ?
2014-03-19 14:01:26 +01:00
tayral
558df98786 Split cpp from hpp (fit_tail) 2014-03-19 14:00:53 +01:00
Michel Ferrero
5805c7c3aa Fix in off-diagonal elements of density()
This should fix the bug noticed by Leonid in off-diagonal
elements of the density matrix.

  modified:   triqs/gfs/local/functions.cpp
2014-03-08 13:46:31 +01:00
Olivier Parcollet
2f2044e74b gf : imfreq : clean evaluator on int
- evaluator on int was not using the same algorithm
as matsubara_freq, which can be surprising...
2014-03-04 22:11:36 +01:00
Olivier Parcollet
05c717e70f gf: imfreq : fix evaluator for n<0
- in positive only case, the evaluator for n<0
was wrong : must shift the integer by -1 for the fermions.
2014-03-04 20:22:33 +01:00
Olivier Parcollet
5128126055 arrays: change operator() && for const_view
Changed operator()(int, int...) && for array, and views.

- For const_view and regular type, returns value_type (i.e. a copy).
  NB : does make a copy, not a move. Ok for scalar type. TODO: think for complicated types.
  This allows codes like :
  f(x)(0,0) where f : x-> matrix or const_view
  to be correct in clef expression evaluation.

- For _view : return a value_type &, as before to allow :
    A(....)(0,0) = rhs;
  It is not possible to detect dangling refs in that case at compile time.
  Added a security in TRIQS_ARRAYS_DEBUG mode to detect a dangling ref at run time,
  i.e. the case where the view is "unique" (ref count ==1).
  This would be a quite bad design anyway ...

- also :

 - clean operator[] for vector (old workaround for old gcc...)
 - add IsView flag in ISP impl class, for the impl. of operator() &&
2014-03-02 17:11:48 +01:00
Olivier Parcollet
1e220d24c7 kronecker function and overload for matsubara_freq
Used in solver codes.
2014-03-02 17:11:48 +01:00
Olivier Parcollet
a1a29d6c85 gf: correct evaluator for gf imfreq (remove mesh_pt)
mesh_pt should NOT be done directly by (),
it should be casted to matsubara_freq.
Removed an old line of code which we forgot to clean
when introducing matsubara_freq
2014-02-28 15:57:34 +01:00
Olivier Parcollet
a25f742b33 Correction: left some C++14 used in debug...
- decltype(auto) was left behind in 2 places...
2014-02-26 17:49:44 +01:00
Olivier Parcollet
e1c113b745 Fix g(k,om) for tests
- evaluator
- G(k,tau) is real
- partial_eval for matrix_valued functions
- details : simplifying traits (using decay_t)
2014-02-26 16:24:51 +01:00
Olivier Parcollet
b8d7373177 arrays : fix auto_assign for chains assignment.
A(i_)(om_) << ...
for A an array of gf was not working.
Modified the auto_assign of arrays to handle the case when the object
in the array is itself autoassigned.
Using the model of std::vector adapter for clef, which works.
Also fixed the gf for a little details (gf_impl is usually in the expression tree, not gf).
2014-02-21 21:00:38 +01:00
Hartmut Hafermann
3d98857c13 adding missing map serialization header 2014-02-20 16:43:46 +01:00
Olivier Parcollet
73d81cc55a gf: correct bug in matsubara_freq mesh point
- bool at_end() for a mesh point means AFTER the last point ,
as end in STL. It was not correct ( +1 missing).
- also the at_end was not computed in the mesh product.
- it slightly changes the test_fit_tail --> just changed the output.
--> did this bug affect other functions/codes ?
2014-02-19 21:14:59 +01:00
tayral
8c1f7945e4 Various small fixes in imfreq Gfs.
- documentation of matsubara_freq_mesh
- fixing doc of fit_tail
- fixing right conventions for matsubara_freq_mesh
2014-02-19 11:59:47 +00:00
Olivier Parcollet
2b315fcdea gf : corrections
- correct previous commit (for scalar gf, the new check was not compiling)
- correct windowing of linear mesh (left point corrected as right point for rounding error
2014-02-18 19:25:29 +01:00
Olivier Parcollet
b76a61680c gf make_gf_from_g_and_tail : add security
- if shape (g) != shape(t) -> exception
2014-02-18 17:15:59 +01:00