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Author SHA1 Message Date
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
Oleg E. Peil
0d65f38a61 Moved PLOVasp files to converters/plovasp 2015-11-27 10:48:15 +01:00
aichhorn
d9da33b6fe changed version to 1.4 2015-11-25 11:53:44 +01:00
Oleg E. Peil
7db721c8d1 Optimized slightly orthogonalization routine 
At one step of the orthogonaliztion procedure two matrix multiplications
have been replaced with one matrix multiplication and a element-wise
multiplication of a vector and a matrix.
 2015-11-21 14:23:30 +01:00
Oleg E. Peil
b2b25a9fd0 Fixed tests that because of the new default NORMION value 2015-11-20 18:59:46 +01:00
Oleg E. Peil
183c115870 Added docstrings to modules 2015-11-20 18:54:51 +01:00
Oleg E. Peil
0d53712761 Changed the default behavior of NORMION option 
Now, NORMION is True by default, in accordance with the documentation.
 2015-11-20 18:10:14 +01:00
Oleg E. Peil
9258054057 Added an example on LuNiO3 
The example allows one to get an idea of how to define projectors
in case of a complex system with several atoms per unit cell.
 2015-11-20 18:08:14 +01:00
Oleg E. Peil
770e9f5afc Added transformation of projectors 
Now the matrices read from the input files are actually applied
to projectors.
Also, improved the debug output in 'plotools.py'.
 2015-11-20 16:58:36 +01:00
Oleg E. Peil
ccc07537ce Updated documentation 
Added a brief description of the purpose of PLOVasp to the User's
Guide.
Fixed autodocumenation by correcting module imports.
 2015-11-20 12:24:32 +01:00
Oleg E. Peil
bdb94c2402 Modified documentation following the recent changes 
Some options in the input file have been renamed. The description
of the input file in the documentation has been modified accordingly.
 2015-11-19 17:45:31 +01:00
Oleg E. Peil
63de4f68a8 Added input of Fermi weights, cleaned-up the code 2015-11-19 16:32:50 +01:00