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Commit Graph

1383 Commits

Author SHA1 Message Date
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
Oleg E. Peil
bda2e5e2a3 Added copyright disclaimers to PLOVasp sources 2016-02-01 14:06:41 +01:00
Oleg E. Peil
eece11b297 Added self-consistency scripts
At the main SC script 'sc_dmft.py' requires importing a user DMFT
script as a module. Ideally, this should be implemented in a different
way so that the user script imports a function from the self-consistent
script.
2016-02-01 13:44:08 +01:00
Oleg E. Peil
9a70c98248 Added preliminary documentation on charge SC
A brief description of the charge self-consistency scripts is
added.
2016-01-26 11:45:51 +01:00
Oleg E. Peil
a0645b8275 Fixed the wrong name of the config file 2016-01-22 15:59:12 +01:00
Manuel Zingl
919e0a3ead [doc] Corrected errors in the Ce example scripts 2016-01-18 11:04:55 +01:00
Oleg E. Peil
2e1633c037 Added an example of Ce HF calculation 2015-12-18 17:51:26 +01:00
Oleg E. Peil
e8dff08fcf Added a possibility to read EFERMI from LOCPROJ
Noramlly, the Fermi energy is read from DOSCAR. However, this does
not work in case of a self-consistent calculation in which DOSCAR
is not written between iterations. One of the options is
to modify slightly the output to LOCPROJ and add EFERMI to the
first line.
2015-12-18 17:45:12 +01:00
Oleg E. Peil
3478db8a90 Modified main routine to make it importable
It is now possible to import a function
'generate_and_output_as_text()' from another Python script
to process VASP data.
2015-12-16 16:02:12 +01:00
Priyanka Seth
8652660115 [tests] Use new testing API 2015-12-12 14:30:45 +01:00
Priyanka Seth
90dafa478a Adapt to complex g(tau)
* Fix sumk to work with pos and neg imfreqs mesh
* Checked that GF.data is only used and modified for GfReFreq quantities
2015-12-12 14:30:06 +01:00
Oleg E. Peil
fe88b37515 Fixed a bug in determining dimensions in converter
Since 'n_orbitals' can be a 2D array in case of spin-polarized
calculations, one should use 'numpy.max' instead of 'max' to
extract the maximum number of bands.
2015-12-11 10:57:48 +01:00
Oleg E. Peil
41b3b63744 Modified input of eigenvalues and Fermi weights
In the new version of VASP LOCPROJ contains the eigenvalues and
Fermi weights. Also, during a charge self-consistency calculation
the file EIGENVAL is not written at intermediate iterations. It is,
thus, preferential to use LOCPROJ to get the named data.
At the moment, EIGENVAL will still be used if it is complete but
in the future this dependence should be removed completely.
2015-12-11 10:54:51 +01:00
Oleg E. Peil
3e63c0f0f5 Improved output of the density matrix 2015-12-09 11:55:29 +01:00
Oleg E. Peil
b02d13ebd8 Fixed the output of band indices to vasp.pgX
The band indices should be converted to Fortran convention,
i.e. starting from 1, in the output files because the are
used in the density matrix file which is read by a Fortran code.
2015-12-04 19:55:37 +01:00
Oleg E. Peil
85a83db1cb Added writing of 'band_window' to 'dft_misc_input'
In VASP implementation of charge self-consistency we need
band indices to construct the density matrix correction.
2015-12-04 15:29:19 +01:00
Oleg E. Peil
34bc2b6225 Modified LOCPROJ parser to conform to new format
The format of LOCPROJ has been modified again (in VASP 5.4.2
build from Dec 02, 2015).
Now, there is an additional line before each projector block
providing the spin, k-, and band indices, as well as
eigenvalues and Fermi weights.
2015-12-04 12:08:33 +01:00
Oleg E. Peil
1bfacd3883 Fixed the input of f-state projectors from LOCPROJ 2015-12-03 14:19:08 +01:00
Priyanka Seth
cbcb4c929f Switch to a new CMake macro triqs_prepare_local_pytriqs() 2015-12-02 17:00:08 +01:00
Oleg E. Peil
3e19c3d7bb Added storing of Fermi weights to 'dft_misc_input' 2015-12-02 12:23:23 +01:00
Oleg E. Peil
e35c6fd5c0 Fixed some files in examples
Scripts 'run_plovasp.sh' have been replaced by a template in which
the path must be set by the user.
Also, .gitignore has been added to example 'lunio3'.
2015-12-01 13:24:58 +01:00
Oleg E. Peil
22da0dae4a Added example on SrVO3 2015-12-01 13:19:24 +01:00
Oleg E. Peil
921bba0c1a Added a spin factor to density matrix in 'elstruct.py' 2015-12-01 11:18:44 +01:00
Oleg E. Peil
3620784798 Replaced R- and C-TRANSFORM with TRANSFORM option
Also, some tests were modified accordingly.
2015-11-30 20:24:34 +01:00
Oleg E. Peil
f0fae2b10a Fixed tests to pass with new LOCPROJ 2015-11-30 20:18:17 +01:00
Oleg E. Peil
3ccb047329 Fixed example 'simple' and corresponding tests
The calculation of the example was redone to generate LOCPROJ
in a new format (valid starting from VASP 5.4.2).
2015-11-30 19:52:38 +01:00
pdelange
b3e62640da [PATCH] fixed a missing mpi.reduce_all in spaghetti function from sumk_dft_tools 2015-11-30 17:19:36 +01:00
Priyanka Seth
cff294e1b2 Added shell info to filename for spaghetti. 2015-11-30 17:19:04 +01:00
Oleg E. Peil
1fd2a1af6a Added a parser for the new LOCPROJ (VASP >= 5.4.2) 2015-11-27 15:38:51 +01:00
Oleg E. Peil
fccb5cb2cf Added C-module for reading LOCPROJ (not implemente) 2015-11-27 15:23:09 +01:00
Oleg E. Peil
a93549e3ab Merge branch 'vasp' of ssh://github.com/TRIQS/dft_tools into vasp 2015-11-27 10:53:24 +01:00
Oleg E. Peil
46b3dd0667 Renamed module 'c/vasp' to 'c/plovasp' 2015-11-27 10:52:07 +01:00