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
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
