3
0
mirror of https://github.com/triqs/dft_tools synced 2024-12-25 13:53:40 +01:00
Commit Graph

82 Commits

Author SHA1 Message Date
Olivier Parcollet
96ef742344 c14, tuples : various fixes.
- Various details (for_each_enumerate impl)
- also put all tuple stuff in tuple_tools.hpp
- add std14 namespace for usage of c++14 helper types
2014-02-18 15:37:57 +01:00
Olivier Parcollet
1c9d6dacfa arrays: h5 read/write for arrays of complex types
- array of complex type (not fundamental) can now be saved/loaded to
  h5
- with a test with array<gf<...>>
2014-02-13 21:46:23 +01:00
tayral
87dc9aeaa5 Add statistic tools
- binning, jackknife, autocorrelation, observable.
- DRAFT only : in development, debug. Doc to be written.
2014-02-12 09:41:07 +01:00
Hartmut Hafermann
65ed3a8dc2 gf: new tail fitting 2014-02-03 22:22:21 +01:00
Olivier Parcollet
85141350e7 remove warnings in compilation
- triqs & tests now compiles with -Wall on clang (3.2)
Checked on OS X.
Todo : recheck on other compilers.
2014-01-30 22:17:28 +01:00
tayral
1811d53179 Added density for scalar_valued gf (and test thereof) 2014-01-20 17:55:07 +01:00
tayral
2d1dec4c3d Fixed antiperiodicity property of imtime
- the condition p%2 ==1 was wrong if p<0 (never true!)
- added corresponding test (gf_notail)

Conflicts:
	triqs/gfs/imtime.hpp

Fixed by O.P. : already fixed in Laura's pull request ...
2014-01-20 17:54:33 +01:00
Laura Messio
359deae18d correction of a bug in imtime (evaluator_fnt_on_mesh) + corresponding test added 2014-01-20 17:49:47 +01:00
Olivier Parcollet
b2603dcf3a Fix for clang 1y with gcc lib
- add a workaround for a gcc issue in fisrt_include.
- --> make sure that the first include is :
either a triqs lib
or first_include
2014-01-20 10:50:52 +01:00
Olivier Parcollet
0cfb8be29e add one speed test ...
machine dependant, to get an idea...
2014-01-10 15:29:18 +01:00
Olivier Parcollet
2200e2680f gf: imfreq: fix out of bound product gf imfreq
- gf<cartesian_product<imfreq,imfreq>> was not correct
  when out bounds. Fixed evaluator.
- tensor_proxy : fix the trait for algebra which was incorrect.
- TODO: clean code (repetition, put in mesh some windowing).
2014-01-06 19:16:25 +01:00
Olivier Parcollet
59b969dbd3 arrays: fix mapped_function (conj overload)
- conj overload should return complex, as in standard.
- changed the test output for mapped_function.
- fixed make_matrix_view and example in doc.
2013-12-30 22:32:15 +01:00
Michel Ferrero
a97a4d09b6 Fix test after conj changes
conj(double) now returns a complex. The mapped_functions test output
had to be fixed accordingly.
2013-12-23 13:33:12 +01:00
Olivier Parcollet
dce4edbdde Correction: new test det_manip_constructor
The matrix was singular !
(-> exception on OS X).
2013-12-21 14:30:18 +01:00
Laura Messio
477f5f4ea1 bug in a det_manip constructor (from vectors for x and y values) corrected 2013-12-18 11:21:39 +01:00
Olivier Parcollet
72b1f081ac gf: fix test_fourier_matsubara
remove the call to implementation routines
2013-12-04 22:24:14 +01:00
Olivier Parcollet
fb6b47cacf cmake. group c++11 flags
Now that boost compilation is gone, no need
of that mess.
Put same compilation flags for all code.
2013-12-04 22:24:14 +01:00
Olivier Parcollet
17ab555213 gf: fix matsubara_freq and mesh_pt
- cleaner implementation, solve some bugs...
2013-11-20 15:16:53 +01:00
Olivier Parcollet
9ce291d640 gf: update gf imfreq for g( om - nu) case
DRAFT : to be tested further...

- update gf<imfreq>
- write a specific mesh for matsubara frequencies
- now the cast series is :
  mesh_pt --> matsubara_freq --> complex<double>
- matsubara_freq is just the matsubara frequency
- arithmetic of the mesh_pt casted to matsubara_freq
- arithmetic of matsubara_freq is casted to complex, except + and -,
  which are kept as matsubara_freq.
- evaluator now accept : int, mesh_pt, and matsubara_freq
  for matsubara_freq : for negative omega, use conjugation
  for omega outside windows, evaluate the tail on omega.
- as a result : g( om - nu) where om, nu are 2 meshes points,
  is the extrapolation outside the grid if necessary.
- updated tests
- added evaluation for tail.
2013-11-18 23:41:32 +01:00
Olivier Parcollet
e703b1e2b7 port to clang 3.4
- little narrowing details
2013-11-18 23:41:32 +01:00
Olivier Parcollet
9cdc139214 arrays: add conj function for arrays/matrix and tests
- map conj (and extend it for integers).
2013-11-18 23:41:32 +01:00
Olivier Parcollet
c151e63de2 arrays : rm old array_proxy
- useless old draft
2013-11-18 23:41:32 +01:00
tayral
4c1c14b989 gf:fourier Add missing function in no_tail case
- one only the Matsubara case.
- TODO: the real omega case : decide and implement.
- impl: remove superfluous dispatch in x_impl
2013-10-31 14:41:48 +01:00
Olivier Parcollet
6326c2b4eb gf/clef. Bug fix, and added scalar->matrix reinterpret for blocks
- clef : fix a little bug in storage when evaluating
  (was using the wrong trait to deduce storage type).
- gf : block :
     - added reinterpret_scalar_valued_gf_as_matrix_valued
       for block function
     - cleaned make_block_gf_view_from_vector
     - added make_block_gf_view_from_vectormake_block_gf_view_from_vector_of_cython_proxy
       and changed the cython accordingly because it requires a slightly different syntax.
     - updated tests
- gf : cleaned some template.
2013-10-31 14:41:48 +01:00
Olivier Parcollet
928ef222cc [API Change] parameters: required, optional
- now chain the required

- pdef.optional( "B", short(0), " short ")
  .optional( "C", 1u, " unsigned short ")
  .optional( "D", int(2), " int ")
  .optional( "E", 3u, " unsigned int ")
  .optional( "F", long(4), " long ")
2013-10-26 14:34:10 +02:00
Olivier Parcollet
12cb2db2ba gf: fix auto_assign for chained calls.
- g[k_][om_] << expression was not working.
 now  implemented like for std::vector adapter.
2013-10-26 13:49:24 +02:00
Olivier Parcollet
579368f24b gf. Clean Fourier
- lazy_fourier and co --> fourier
- ex fourier --> make_gf_from_fourier to make a new gf
- = fourier (g) works only iif lhs is a view, like scalar.
- updated python (commented fourier method).
2013-10-23 18:46:55 +02:00
Olivier Parcollet
1d5ea99d4f gf block : clean
- clean some constructor and clang format
2013-10-23 18:08:12 +02:00
Olivier Parcollet
de0e41ed15 gf: finish block iterator 2013-10-22 21:29:27 +02:00
Olivier Parcollet
cbf2142af6 gf curry: clean call for a single index
- if the index is not a tuple, make it a tuple...
- better API.
2013-10-21 17:05:15 +02:00
Olivier Parcollet
9edda8724d implement gf_const_view 2013-10-21 15:12:53 +02:00
Olivier Parcollet
9002c1e456 implement array_const_view 2013-10-21 15:12:53 +02:00
Olivier Parcollet
1517cdaaeb clean the TRIQS_COMPILER macros
- from now on, C++11 compilers only.
- no ressources to maintain old stuff.
2013-10-21 15:12:08 +02:00
Olivier Parcollet
39edb2f846 [API change] gf : factories -> constructors
- Make more general constructors for the gf.
  gf( mesh, target_shape_t)
- remove the old make_gf for the basic gf.
- 2 var non generic gf removed.
- clean evaluator
- add tensor_valued
- add a simple vertex test.
- clean specialisation
- Fix bug introduced in 1906dc3
- forgot to resize the gf in new version of operator =
- Fix make_singularity in gf.hpp

- clean resize in operator =

- update h5 read/write for block gf
  - changed a bit the general trait to save *all* the gf.
  - allows a more general specialization, then a correct for blocks

- NOT FINISHED : need to save the block indice for python.
  How to reread ?
  Currently it read the blocks names and reconstitute the mesh from it.
  Is it sufficient ?

- clean block constructors

 - block constructors simplest possible : an int for the number of blocks
 - rest in free factories.
 - fixed the generic constructor from GfType for the regular type :
   only enable iif GfType is ImmutableGreenFunction

- multivar. fix linear index in C, and h5 format

  - linear index now correctly flatten in C mode
    (was in fortran mode), using a simple reverse of the tuple in the folding.
  - fix the h5 read write of the multivar fonctions
   in order to write an array on dimension # variables + dim_target
   i.e. without flattening the indices of the meshes.
   Easier for later data analysis, e.g. in Python.

- merge matrix/tensor_valued. improve factories

  - matrix_valued now = tensor_valued<2>
    (simplifies generic code for h5).
  - factories_one_var -> factories : this is the generic case ...
    only a few specialization, code is simpler.

- clef expression call with rvalue for *this
- generalize matrix_proxy to tensor and clean

 - clean exception catch in tests

  - exception catching catch in need in test
    because the silly OS X does not print anything, just "exception occurred".
    Very convenient for the developer...
  - BUT, one MUST add return 1, or the make test will *pass* !!
  - --> systematically replace the catch by a macro TRIQS_CATCH_AND_ABORT
    which return a non zero error code.
   - exception : curry_and_fourier which does not work at this stage
   (mesh incompatible).

- gf: clean draft of gf 2 times
  - comment the python interface for the moment.
  - rm useless tests
2013-10-21 15:11:44 +02:00
Olivier Parcollet
588dd6e50a arrays: clean inverse
- does not use view
- determinant not lazy any more
2013-10-17 00:32:09 +02:00
Olivier Parcollet
800aea4c5e remove workaround for icc 13.0
- deprecated....
- remove the TRIQS_WORKAROUND_INTEL_COMPILER_BUGS macro
2013-10-17 00:32:09 +02:00
Olivier Parcollet
4d0bb56790 arrays. Clean expression templates
- clean array, matrix, vector expression template
  they take const & of objects, or move && objects
  no more views. -> C++11 modernisation
- Fix a bug in array resize : it was resetting the indexmap
  to C memory layout e.g. for a fortran array
- Fix a bug in read h5 array when not in C order
  (forgot an else, the array was read twice).
2013-10-17 00:32:09 +02:00
Olivier Parcollet
6f7deca96a tuple tools : add reverse for a tuple...
- add in std:: the reverse to be able to apply the algorithms on a
  reversed tuple
- overloaded std::get, std::tuple_size for this
- added tests.
2013-09-28 22:54:21 +02:00
Olivier Parcollet
7607d3963d Fix 2cca958 for gcc 4.6
- forgot a type...
2013-09-13 20:26:46 +02:00
Olivier Parcollet
2cca9584b9 mpi: first draft for #12
- a thin layer, using a bit boost::mpi (for the communicator mostly ...)
  along the lines discussed in #12.
- implemented reduce, allreduce, bcast for arrays, simple scalars,
and any custom type that support boost serialization.
- Custom types :  the operations are done recursively on members.
  No change is needed in the class to use this mpi routine, as long as
  serialize function is defined.
- For arrays of basic types (int, double...), a direct call to MPI C API, which works also for views
  (as long as they are contiguous).
- For arrays of more complex types, we revert to boost::mpi.
- Added a simple test.
- Work still in progress :
   - missing a simple scatter/gather for the arrays
   - need more tests & API thinking.
   - dispatch array code to array lib
   - reduce is "sum" only, but do we need more.
2013-09-13 09:20:21 +02:00
Michel Ferrero
f0dfabff38 Change tail implementation with fixed array size
Now the tail have a fixed size. It actually makes everything simpler. I took
order_min = -1 and order_max = 8. This makes the tails compatible with the
previous implementation. However we might want to change this to something like
-10, 10 so that they are self-contained. This commit should also fix issue #11.
2013-09-12 15:21:56 +02:00
Olivier Parcollet
0586c77307 add c14 details in std::c14
- to use already a few c14 convenience details :

-> polymorphic std::plus, e.g.
   boost::mpi::reduce (world, A,C, std::c14::plus<>(),0);
this plus determine the type by itself ...
  -> errors on the type can be very cryptic on the gf.

-> add std::c14::make_unique
(equivalent of make_shared for unique_ptr).
2013-09-11 20:22:38 +02:00
Olivier Parcollet
b534936589 Fix matrix * alias issue and adapt det_manip
- The previous version of the * operator for matrix was too clever.
It was giving a lazy object and then rewriting C = A *B into gemm (a,A,B,0,C).
The pb was in case of aliasing : when e.g. C = A, or is a part of A.
gemm is not correct that case, and as a result generic code like
a = a *b
may not be correct in matrix case, which is unacceptable.

- So we revert to a simple * operator for matrix
that does immediate computation.
Same thing for matrix* vector

- we also suppress a_x_ty class.

-> for M = a * b,
when M is a matrix, there is no overhead due to move assignment
-> however, when M is a view, there is an additionnal copy.

-Correctness comes first, hence the fix.
However, if one wants more speed and one can guarantee that
there is no aliasing possible, then one has to write a direct gemm call.

-> det_manip class was adapted, since in that case, we can show there
no alias, and we want the speed gain, so the * ops where replaced
by direct blas call (using the array blas interface).

-> also gemm, gemv, ger were overloaded in the case the return
matrix/vector (i.e. last parameter of the function) is not an lvalue,
but a temporary view created on the fly.
2013-09-11 18:49:22 +02:00
Olivier Parcollet
c06e183ae5 arrays : revised version of map & fold
- also cleaned a bit reinterpretview example
2013-09-11 18:39:25 +02:00
Laura Messio
257bdb9d6a Work on gf
gf: security in the case beta<0 added in the mesh construction
gf: inline added in slice
test/triqs/gf: test of on_mesh() added
gfs: scalar for two-real_times
test/triqs/gf/ renamed in gfs, test gf_retw.cpp completed
gfs: evaluator homogeneised
two_times: evaluator corrected
test/triqs/gf/ renamed in gfs, test gf_retw.cpp completed

+ Correction after rebase

Fix a test : gf_re_im_freq_time
There is an issue with the last point.
To be fixed.
2013-09-09 15:41:46 +02:00
Laura Messio
6239dee8b3 test/triqs/mc_tools directory added, with an example of simple random walker 2013-09-09 15:41:46 +02:00
Olivier Parcollet
1dd2d9e691 correction after compiling on linux gcc 4.8.1/ clang 3.3
- clef : lazy_method is broken . remove it from the test for the moment.
2013-09-08 15:35:57 +02:00
Olivier Parcollet
4bbcbe35ef gcc 4.6: correction
- removing some test & tuple_tool which fail on old 4.6
For Ubuntu 12.04 compat.
2013-09-08 15:17:18 +02:00
Olivier Parcollet
2c542647fd clef : new version using lvalues and moving rvalues
- change : all objects are by default
  stored now by reference, not by copy any more.
  Unless the trait force_copy_in_expr is true.
- rvalue refs are moved into the tree
- simplifies a lot the writing of lazy method, objects.
- added a macro for methods
- tests ok. Further check needed to control absence of copies...
- improved documentation
2013-09-08 15:04:12 +02:00
Olivier Parcollet
27be5cbd5b arrays: fix some test to avoid valgrind error 2013-09-08 11:58:37 +02:00