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2bb45c775c
dft_tools/test
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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
..
plovasp Fixed 'proj_shell' test suite 2016-03-24 19:34:29 +01:00
CMakeLists.txt Merge branch 'master' into vasp 2016-03-11 09:53:24 +01:00
hk_convert_hamiltonian.hk Modified doc and hk_convert test 2015-02-10 16:27:12 +01:00
hk_convert.py [tests] Use new testing API 2015-12-12 14:30:45 +01:00
hk_convert.ref.h5 [tests] Use new testing API 2015-12-12 14:30:45 +01:00
LaVO3-Pnma_hr.dat [wannier90] First commit with working version 2016-02-17 12:01:21 +01:00
LaVO3-Pnma.inp [wannier90] First commit with working version 2016-02-17 12:01:21 +01:00
sigma_from_file.py [tests] Use new testing API 2015-12-12 14:30:45 +01:00
sigma_from_file.ref.h5 [tests] Use new testing API 2015-12-12 14:30:45 +01:00
srvo3_Gloc.py [tests] Use new testing API 2015-12-12 14:30:45 +01:00
srvo3_Gloc.ref.h5 [tests] Use new testing API 2015-12-12 14:30:45 +01:00
srvo3_transp.py [tests] Use new testing API 2015-12-12 14:30:45 +01:00
srvo3_transp.ref.h5 [tests] Use new testing API 2015-12-12 14:30:45 +01:00
SrVO3_Sigma.h5 Fix for minor bug, changes in transport test 2015-01-27 20:32:50 +01:00
SrVO3.ctqmcout First import. triqs 1.0 alpha1 2013-07-23 20:55:29 +02:00
SrVO3.h5 Fix error in transport code, some modifications 2015-02-18 00:27:00 +01:00
SrVO3.oubwin [transport] Added new test case for transport code, some other minor changes 2014-12-09 17:00:53 +01:00
SrVO3.outputs [transport] Added new test case for transport code, some other minor changes 2014-12-09 17:00:53 +01:00
SrVO3.parproj First import. triqs 1.0 alpha1 2013-07-23 20:55:29 +02:00
SrVO3.pmat [transport] Added new test case for transport code, some other minor changes 2014-12-09 17:00:53 +01:00
SrVO3.struct [transport] Added new test case for transport code, some other minor changes 2014-12-09 17:00:53 +01:00
SrVO3.sympar First import. triqs 1.0 alpha1 2013-07-23 20:55:29 +02:00
SrVO3.symqmc First import. triqs 1.0 alpha1 2013-07-23 20:55:29 +02:00
sumkdft_basic.py [tests] Use new testing API 2015-12-12 14:30:45 +01:00
sumkdft_basic.ref.h5 [tests] Use new testing API 2015-12-12 14:30:45 +01:00
w90_convert.py [wannier90] First commit with working version 2016-02-17 12:01:21 +01:00
w90_convert.ref.h5 [wannier90] First commit with working version 2016-02-17 12:01:21 +01:00
wien2k_convert.py [tests] Use new testing API 2015-12-12 14:30:45 +01:00
wien2k_convert.ref.h5 [tests] Use new testing API 2015-12-12 14:30:45 +01:00