3
0
mirror of https://github.com/triqs/dft_tools synced 2024-12-23 12:55:17 +01:00
Commit Graph

1414 Commits

Author SHA1 Message Date
Manuel Zingl
1c74b71109 Fix sigma_from_file test 2016-05-09 14:13:01 +02:00
Priyanka Seth
8ec3811d71 [doc] add line for doc compilation 2016-05-09 10:23:57 +02:00
Priyanka Seth
390e8564b7 Minor clean up, pep-ified to allow doc compilation to run smoothly 2016-05-09 10:19:56 +02:00
Priyanka Seth
841f840df5 [doc] fixed paths 2016-05-09 10:19:36 +02:00
Priyanka Seth
167711a428 [doc] minor fix to make jenkins happy 2016-05-09 10:00:50 +02:00
Priyanka Seth
15789aa0d6 [version] Added version info to cmake, fix #61 2016-05-05 18:56:32 +02:00
Priyanka Seth
ab265f83cb [doc] attempt at fixing doc 2016-05-05 16:32:16 +02:00
Manuel Zingl
c5a9c9dfbb Modified sumk_dft to work also on real axis
extract_G_loc(), total_density(), and calc_mu() support
        now real frequency data, which is necessary for DMFT
        when a real frequency impurity solver is used.
2016-04-20 19:01:29 +02:00
Manuel Zingl
7fe5f0222c [transp] Check if case.outputs was converted
The wien2kconverter reads case.outputs only if present.
        Thus the transport code has to check if the necessary data
        is in the dft_misc_input subgroup.
2016-04-20 14:22:02 +02:00
Oleg E. Peil
8b6ec2df6c Fixed test case 'two_site' and added example 'two_site'
The test case 'two_site' can now be remade using the example
'two_site'.
2016-03-24 21:37:20 +01:00
Oleg E. Peil
7771e415e7 Added 'site_diag=False' option to 'density_matrix()' 2016-03-24 21:36:00 +01:00
Oleg E. Peil
96104cf10d Fixed example and test case 'simple'
The test input files have been adapted to the new format
of LOCPROJ.
2016-03-24 20:11:57 +01:00
Oleg E. Peil
9112587d18 Fixed a path to pytriqs in shell scripts
Now 'pytriqs' is invoked with an absolute path to the current
TRIQS installation. This ensures that the scripts will call
a compatible version of 'pytriqs'.
2016-03-24 19:57:49 +01:00
Oleg E. Peil
2bb45c775c Fixed 'proj_shell' test suite
This test suite is based on V d-projectors in SrVO3.
The data have been recalculated to obtain the correct format
of LOCPROJ.

Also, some small but important changes are introduced to
the LOCPROJ parser and class ElectronicStructure.
Specifically, eigenvalues, Fermi-weights, and Fermi level are
now read from LOCPROJ instead of EIGENVAL and DOSCAR.
Besides, LOCPROJ now provides the value of NCDIJ instead of
NSPIN.

Basically, with these changes EIGENVAL and DOSCAR are no longer
needed. Although corresponding parseres will remain in 'vaspio.py'
they will not be used for standard operations.
2016-03-24 19:34:29 +01:00
Oleg E. Peil
a347360302 Cleaned up example 'simple' 2016-03-24 18:02:58 +01:00
Oleg E. Peil
428232a27f Fixed a typo in 'vasp_dmft.bash.in' 2016-03-24 14:37:03 +01:00
Oleg E. Peil
f07afa50ff Fixed 'atm' test
To make it work one has to create a symlink in 'dft/converters/plovasp'
pointing to the built library 'atm.so'.
Also, one has to use 'from <modulename> import <function>' inside
the test itself to avoid problems with module name substitutions.
2016-03-24 14:30:50 +01:00
Oleg E. Peil
5dded633b8 Fixed CMake scripts to properly add a c++ library
First of all, 'c++/plovasp/atm' was erroneously removed after
the last merge with the upstream branch.
Now, the whole subdirectory 'c++' is added.
Also, C++ flags are properly imported from the TRIQS configuration.
2016-03-24 11:40:12 +01:00
Oleg E. Peil
041d1c6c40 Added calculation of GAMMA to SumkDFT
Function 'calc_density_correction()' has now two options.
VASP-type calculations include not only a density-matrix correction
(which is defined differently compared to Wien2K) but also a correction
to the band energy.
2016-03-16 16:18:52 +01:00
Oleg E. Peil
daf40074b2 Added a charge self-consistency script
The charge self-consistency script is run from bin directory.
The corresponding Python script 'sc_dmft.py' has been modified
accordingly.
2016-03-11 18:49:29 +01:00
Oleg E. Peil
ea87d5bf11 Fixed module and library paths
In version 1.4 all python applications moved from the root python
library to `pytriqs/` subdirectory.
2016-03-11 12:14:31 +01:00
Oleg E. Peil
edf5038140 Added a shell script for running PLOVasp converter
The script simply runs pytriqs with an auto-executable module
`plovasp.converter`.
2016-03-11 11:35:19 +01:00
Oleg E. Peil
9401bed308 Merge branch 'vasp' of https://github.com/TRIQS/dft_tools into vasp 2016-03-11 10:09:33 +01:00
Oleg E. Peil
dc7614b0aa Moved the main script to function 'main()' 2016-03-11 10:01:24 +01:00
Oleg E. Peil
9acdc5a8f8 Added install command for 'atm_c' target 2016-03-11 10:00:41 +01:00
Oleg E. Peil
f142db96fb Merge branch 'master' into vasp
Conflicts:
	CMakeLists.txt
	python/CMakeLists.txt
	python/converters/__init__.py
	test/CMakeLists.txt
2016-03-11 09:53:24 +01:00
Oleg E. Peil
4145e55f77 Added a simple Python test of ATM library 2016-03-10 18:43:49 +01:00
Oleg E. Peil
457df5d9b3 Improved the way test suites are executed
The main change is that `test_all.py` is now renamed to `run_suite.py`,
with the latter being able to run a selected test suite if a corresponding
command line argument (test suite directory name) is provided.

CMakeLists are improved to copy each test suite separately to avoid
copying unnecessary files. Also each test suite corresponds now to
a separate CMake test.
2016-03-10 17:14:15 +01:00
Oleg E. Peil
3ce88a9457 Modified import of ATM to make it optional
Now, if the PLOVasp cannot import `atm.so` it will issue a warning
and only fail when `density_of_states()` routine is invoked.
2016-03-10 16:53:17 +01:00
Oleg E. Peil
fd793cfb40 Fixed import of vaspio and elstruct in tests 2016-03-10 16:52:37 +01:00
Oleg E. Peil
f86038a7fd Fixed tests to make them runnable with build pytriqs
All imports inside the test cases refer now to paths relative
to TRIQS python library path. For example,

`import vaspio`

is replaced with

`import applications.dft.converters.plovasp.vasio`

In this way all tests can be executed wtih `build_pytriqs` provided
that the package is installed (the same practice as with other
'dft_tools' tests).

Also, the underscore can now be removed from subdirectory names
because there is no more conflict with module names.
2016-03-10 12:24:05 +01:00
Oleg E. Peil
b47cc2f4d3 Fixed import of 'converter_tools' in 'vasp_converter' 2016-03-10 12:06:27 +01:00
Oleg E. Peil
30dc760dcb Moved PLOVasp tests to root 'test' directory
Appropriate modifications to CMakeLists have also been made.
2016-03-10 11:45:53 +01:00
Oleg E. Peil
68ba0f3751 Fixed CMakeLists to make 'atm.so' installable 2016-03-09 20:03:02 +01:00
Oleg E. Peil
afb1134cb1 Added wrapper description file for ATM
Wrapper description file 'atm_desc.py' is needed to generate
a Python wrapper over the ATM library. Corresponding CMakeLists.txt
has also been added.
2016-03-09 19:04:05 +01:00
Oleg E. Peil
88dc1eeb78 Added a simple C-test of the ATM library
The tests are build to be executed by CMake test functionality.
2016-03-09 18:56:59 +01:00
Oleg E. Peil
911f127789 Ported C-style 'dos_tetra' to C++
In order to wrap the ATM routines by Python using TRIQS wrapping
tools it is necessary to modify the interface to 'dos_tetra3d'.
The major changes involved replacing direct NumPy arrays with
TRIQS arrays which can be converted to Python arrays using library
tools.

Also, some small changes were necessary to port the functions
from C99 complex numbers to C++ style.

CMakeList is added to automatize building of the ATM library.
2016-03-09 18:55:15 +01:00
Priyanka Seth
058e8e968f [wannier] few minor tidying changes while reading through 2016-02-23 15:10:22 +01:00
Gabriele Sclauzero
0d3e59a73c [wannier90] First commit with working version
Implements the Wannier90 converter, provides related docs and a test
2016-02-17 12:01:21 +01:00
Michel Ferrero
703d114e96 [doc] Adding path to find numpydoc extension 2016-02-12 10:58:11 +01:00
Oleg E. Peil
9ee9083249 Rename directory 'c' to 'c++'
In order to use c++2py tools the C-code must be rewritten to C++.
In particular, instead of direct creation of Numpy arrays STL
containers must be used.
2016-02-11 14:56:28 +01:00
Oleg E. Peil
92dbb71202 Removed obsolete binary input from PLOCAR 2016-02-11 14:55:21 +01:00
Manuel Zingl
f586c98508 [doc] Correct typos in guide 2016-02-10 09:36:33 +01:00
Manuel Zingl
9e1ebfe5e0 Add a faq for issue #45 2016-02-10 09:14:42 +01:00
Oleg E. Peil
45ed1ba0fc Added output of local Hamiltonian
The local Hamiltonian is now output after the density matrix.
This is mainly needed for debug purposes. At a later stage the
output should be better formatted and controlled.
2016-02-09 13:48:39 +01:00
Oleg E. Peil
3176780d37 Added evaluation of local Hamiltonian
Added a method for evaluating the local Hamiltonian corresponding
to a given projected shell.
2016-02-09 13:40:45 +01:00
Priyanka Seth
3e4b74225c Able to get dft_tools hash now 2016-02-07 10:43:23 +01:00
Olivier Parcollet
69bbe87234 Fix #43 2016-02-05 15:25:10 +01:00
Priyanka Seth
f81be0543e doc changes following cmake changes 2016-02-04 09:35:42 +01:00
Olivier Parcollet
1434193a38 [cmake] Fix broken tests after change in TRIQS install macros
- After the change in main lib, need to put explicitely the
  sitecustomize file
2016-02-04 08:28:47 +01:00