3
0
mirror of https://github.com/triqs/dft_tools synced 2024-12-26 22:33:48 +01:00
Commit Graph

1437 Commits

Author SHA1 Message Date
Oleg E. Peil
6b89a0a6f0 Merge branch 'vasp' of ssh://github.com/TRIQS/dft_tools into vasp 2016-12-31 11:09:43 +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
Manuel Zingl
aad9a916aa Add option to pass delta for dichotomy to calc_mu 2016-11-03 11:57:20 +01:00
Gernot J. Kraberger
bb83c886fd fix bug in d8483a0 when n_corr != n_inequiv 2016-10-03 16:56:04 +02:00
Gernot J. Kraberger
a64f778179 complex spectral function and dos_*_basis
dos_wannier_basis and dos_parproj_basis now
return a complex spectral function as the
orbital-resolved DOS; the files have now 3
columns: omega, real, imag
2016-09-22 18:32:45 +02:00
Oleg E. Peil
3d4ea99619 Added the first draft of the PLOVasp user guide 2016-09-22 12:39:30 +02:00
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
Manuel Zingl
5c70f1bca0 [doc] Restructured parts of the user guide
* New page on: What you should know
    * SrVO3 DMFT separated from single-shot page
    * section on tailfit, mixing and restarting calcs
    * correcting typos
2016-07-07 16:13:37 +02:00
Priyanka Seth
56c2f95850 Merge pull request #63 from krivenko/master
Corrected version.py
2016-06-09 22:39:06 +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
Manuel Zingl
1c74b71109 Fix sigma_from_file test 2016-05-09 14:13:01 +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
841f840df5 [doc] fixed paths 2016-05-09 10:19:36 +02:00
Priyanka Seth
167711a428 [doc] minor fix to make jenkins happy 2016-05-09 10:00:50 +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
9112587d18 Fixed a path to pytriqs in shell scripts
Now 'pytriqs' is invoked with an absolute path to the current
TRIQS installation. This ensures that the scripts will call
a compatible version of 'pytriqs'.
2016-03-24 19:57:49 +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
428232a27f Fixed a typo in 'vasp_dmft.bash.in' 2016-03-24 14:37:03 +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
5dded633b8 Fixed CMake scripts to properly add a c++ library
First of all, 'c++/plovasp/atm' was erroneously removed after
the last merge with the upstream branch.
Now, the whole subdirectory 'c++' is added.
Also, C++ flags are properly imported from the TRIQS configuration.
2016-03-24 11:40:12 +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
9acdc5a8f8 Added install command for 'atm_c' target 2016-03-11 10:00:41 +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
4145e55f77 Added a simple Python test of ATM library 2016-03-10 18:43:49 +01:00