LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2025-04-27 18:54:51 +02:00
Code Issues Releases Wiki Activity
1,153 Commits 11 Branches 21 Tags
Commit Graph

521 Commits

Author SHA1 Message Date
Manuel Zingl
71f33af395 [doc] Fix a few links 2016-09-13 15:20:21 +02:00
Gernot J. Kraberger
e4af7dbd1b BlockStructure class for manipulating GF structures 
BlockStructure stores gf_struct_solver and gf_struct_sumk
and the mappings between them. It allows to modify it, and
save it to HDF (see issue #67).
 2016-09-13 11:57:48 +02:00
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
Gernot J. Kraberger
d8483a0bb1 added Hloc check in analyse_block_structure 2016-09-12 15:29:32 +02:00
Manuel Zingl
3430ba2231 Read parproj for spaghetti only if ishell is not None 2016-09-08 12:02:32 +02:00
aichhorn
c4b4620b36 Updated documentation of the hk converter 2016-08-29 10:27:33 +02:00
Gernot J. Kraberger
d419f1a37d fixed bug when calling extract_G_loc for re freq without broadening 2016-08-23 15:40:58 +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
Gernot J. Kraberger
03ea26ec6f fixed density_matrix for spin-polarized input 
matrix dimension is spin-dependent
 2016-07-19 16:56:52 +02:00
Manuel Zingl
1c29776727 [doc] Restructuring doc II 
* Committing missing files of last commit
    * Correcting typos
    * Modifications according to issue #56
 2016-07-08 12:04:31 +02:00
Igor Krivenko
4d74db5cdb Corrected version.py 2016-06-09 18:11:55 +02:00
Gernot Kraberger
224c8d0bf3 [doc] corrected error in eff_atomic_levels doc 
it returns something gf_struct_sumk like rather than gf_struct_solver
like
 2016-05-11 17:00:52 +02:00
Oleg E. Peil
e5bb2d1b80 Fixed a bug in the calculation of the total energy 
In the calculation of the Hamiltonian correction to the total energy
the arrays were not always aligned if the number of bands varied inside
the energy window.
 2016-05-10 11:48:28 +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
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
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
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
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
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
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
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
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
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
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
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
a0645b8275 Fixed the wrong name of the config file 2016-01-22 15:59:12 +01:00
Oleg E. Peil
2e1633c037 Added an example of Ce HF calculation 2015-12-18 17:51:26 +01:00