Nils Wentzell
d9fa71fbec
Fix additional integer division to use floordiv
2020-04-14 11:21:33 -04:00
Nils Wentzell
d3f68310a6
[cmake] Use target_link_libraries with keyword for cpp2py modules
2020-04-08 17:41:18 -04:00
Nils Wentzell
961215ccac
Adjust to nda/h5 changes in triqs pytriqs.archive -> h5
...
-pytriqs.archive.hdf_archive_schemes -> h5.formats
2020-04-08 17:41:18 -04:00
Nils Wentzell
b1d9229e83
[py3] Use free function next(..) for generator expressions
2020-04-08 17:41:14 -04:00
Nils Wentzell
484e10ef1f
[py3] Be sure to properly use floor division in various places
2020-04-08 17:41:06 -04:00
Nils Wentzell
2b673f7926
[py3] In Python3 xrange was replaced by range
2020-04-08 16:14:01 -04:00
Nils Wentzell
0598b5f0a4
[py3] In python3 zip is identical to itertools.izip
2020-04-08 16:13:51 -04:00
Nils Wentzell
97d4e0b402
[py3] Run 2to3 -w -n **/*.py **/*.py.in
2020-04-08 16:13:42 -04:00
Alexander Hampel
a4020297b1
fixed a slicing bug for the calculation of the target density in the VASP converter, which selected 1 band less in the correlated window than required.
2020-03-24 12:50:09 -04:00
Nils Wentzell
815e9adee8
Fix in dos_tetra_weights_3d: return array<..> instead of array_view<..>
...
-In triqs version 2.2 array_views no longer own the memory they point to
This means that array variables that are local to a function should always
be returned as arrray and never as an array_view
2019-12-05 16:53:06 -05:00
Alexander Hampel
c591fe351e
Removing examples from source code directories.
2019-12-05 11:14:09 -05:00
Alexander Hampel
e26444201a
Updated reference documentation for PLOVASP classes and functions.
2019-12-04 12:32:00 -05:00
Malte Schüler
4b8a284a98
efermi is now read from LOCPROJ if DOSCAR does not contain it yet (e.g., for csc calculations)
2019-11-29 10:33:13 +01:00
Malte Schüler
ce6ff62af4
fixed tests for reading e-fermi from DOSCAR. Clean up of plovasp (prints from bugfixing
2019-11-25 09:53:05 +01:00
Malte Schüler
4fdf238472
E-Fermi is read from DOSCAR not from LOCPROJ
2019-11-25 07:52:40 +01:00
Malte Schüler
6b11183f4d
fixed tests for incorporating kpts
2019-11-21 21:34:37 +01:00
Malte Schüler
7a6450b6fa
implemented multiple ncsf VASP cycles
2019-09-16 10:59:46 +02:00
Malte Schüler
8f184fc963
tests for plovasp's H(k) and complement. Further work on NiO tutorial
2019-07-12 16:04:10 +02:00
Malte Schüler
90b331c5a8
fixed bug in band selection and output to .pg files. ewindow is not read by vasp_converter anymore.
2019-07-08 10:27:17 +02:00
Malte Schüler
1fc15390d6
plovasp: implemented csc for hk format
2019-07-02 14:06:12 +02:00
Malte Schüler
2dda711aed
plovasp: fixed some bugs for multiple ions per shell
2019-07-02 11:00:21 +02:00
Malte Schüler
e9fd33dffb
plovasp: vasp_converter can now deal with H(k) and uncorrelated shells. Removed correleated shells and irrep from H(k) header.
2019-07-01 10:51:33 +02:00
Malte Schüler
1dd7552529
plovasp: added documentation and tests
2019-06-28 14:47:15 +02:00
Malte Schüler
29cfe8f711
plovasp: documentation and cleaning
2019-06-27 16:26:22 +02:00
Malte Schüler
96a6891f64
plovasp: first working version of H(k) and complement
2019-06-27 15:21:07 +02:00
Malte Schüler
90de1f3ab6
plovasp: added new input flags. Implemented band selection. Finished implementing corr.
2019-06-27 09:05:04 +02:00
Manuel
a8c7569830
change del to with when reading hdf
2018-12-06 17:28:49 -05:00
Oleg Peil
19ce8a83e8
Modified check and output of projectors to a pg-file
2018-12-04 12:52:02 -05:00
Oleg Peil
0fa24a28ef
Modified ProjectorShell object accordingly
...
* Modified ProjectorShell to retrieve dictionary 'ions' from
the input and construct a list of equivalence classes (ion sorts).
2018-12-04 12:52:02 -05:00
Oleg Peil
7471691219
Added possibility to specify equivalent groups of ions
...
* Added a new input format for the list of ions. It is now possible
to group ions (like this [1 2] [5 6]) that are considered
equivalent in the solver. This has required changing the internal
variable 'ion_list' to a dictionary 'ions' which can later be
enhanced by other features (such as specifying ions by element name).
2018-12-04 12:52:02 -05:00
Manuel
8a53a80e1e
Fix a few documentation issue of the VASP converter
2018-07-03 14:44:03 -04:00
Manuel
ad3a23196a
Replace pytriqs with python.
...
There are still some more occurances of pytriqs.
Is on my list to be checked.
2018-07-02 19:16:50 -04:00
Nils Wentzell
1bab92c721
Merge tag '1.5'
...
Release 1.5
2018-05-26 23:56:46 +02:00
Nils Wentzell
9d87d0be15
Updating import directives, minor correction to commit
2018-05-01 11:55:31 +02:00
Nils Wentzell
7599336e55
Fixed a bug in reading scale from POSCAR in PLOVasp
2018-02-23 10:30:16 +01:00
Nils Wentzell
586958eea9
Fixing install of python files after cmake changes
2018-02-14 16:22:11 -05:00
Olivier Parcollet
1a0ba43f8d
Continued
2018-01-22 17:37:27 -05:00
Olivier Parcollet
ae548d48da
WIP
2017-12-07 15:56:05 +01:00
Oleg E. Peil
8f28fcf41f
Fixed issue #75
2017-08-17 16:31:01 +02:00
Oleg E. Peil
974aa08e14
Fixed a bug in reading scale from POSCAR in PLOVasp
2017-04-20 13:58:24 +02:00
Olivier Parcollet
d7d720141e
Port to new Python interface for Gf
...
- Minor changes
- tests are ok
2017-04-06 09:25:17 +02:00
Oleg E. Peil
776e0a31d1
Fixed a type in POSCAR read routine
2016-12-31 14:55:25 +01:00
Oleg E. Peil
ac46611e51
Fixed freezing issue in CSC run; better exception handling
...
In some MPI implementations the self-consistent run of `sc_dmft.py`
resulted in random freezings. This issue was fixed by polling the
VASP lock file only on the master node.
Also, better exception handling is implemented, allowing all nodes
to exit properly in case of error.
2016-12-31 14:42:43 +01:00
Oleg E. Peil
61f11bcff4
Fixed a small typo in sc_dmft.py
2016-12-31 11:13:29 +01:00
Oleg E. Peil
0de5b930f1
Removed k-phases from projectors and fixed tests
...
The k-phases turned out to be already included at VASP level.
The previous changes are commented out. However, the dependence
of `ProjectorShell` on `kmesh` and `struct` remains and the tests
are fixed accordingly.
2016-12-31 10:51:38 +01:00
Oleg E. Peil
0ae83d18b3
Added site-dependent phases to projectors
...
Now the projectors are defined in agreement with the formulas
in Amadon et al. Specifically, the phase exp(-i k Q) for site Q
is included.
2016-09-13 11:47:13 +02:00
Oleg E. Peil
1fa0ab67b0
Fixed function name that has been changed in atm-lib
2016-08-09 13:15:24 +02:00
Oleg E. Peil
4d69dfd3ae
Fixed a typo in variable 'atmlib_present'
2016-08-09 12:35:06 +02:00
Oleg E. Peil
6d1891a99a
Fixed problems with SC script
...
* Fixed obvious bugs:
-- forgotten 'import re'
-- import user script by name from string
-- 'import converter' instead of 'import plovasp...'
* Number of iterations provided by the bash-script now has
an affect.
* Added a possibility to specify an alternative cfg-file
2016-05-10 11:47:58 +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