LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-12-22 20:34:38 +01:00
Code Issues Releases Wiki Activity
aeaebb04ae
dft_tools/test/python
History
sobeck aeaebb04ae Revision of Wannier90Converter: 1) write the Hamiltonian in Bloch space 
for charge self-consistent calculations, and 2) spin-orbit coupling

if bloch_basis = True:
* if "seedname_u.dat" (and in case of disentanglement "seedname_u_dis.dat")
  present, write hopping in Bloch basis
* "proj_mat" transforming from Bloch to orbital space
* diagonal hoppings are directly read from "seedname.eig"
* fermi weights and band_window of Wannier Hamiltonian are read from DFT
  output and "seedname.nnkp", written into new subgroup "dft_misc_input"
* automatic calculation of "density_required"
* implemented for Quantum Espresso (read from "seedname.nscf.out" if
  verbosity = 'high') and VASP (read from "OUTCAR"/"LOCPROJ")

* spin-orbit coupling SO = 1 implemented
* substitute k_mesh and bz_weights with kpts and kpt_weights,
  respectively (previous names kept for compatibility)
* updated tests
2021-02-05 14:41:59 -05:00
..
plovasp small adjustments to Vasp converter (closes #146) 2020-08-03 12:39:34 +02:00
analyse_block_structure_from_gf2.py Fit tail explicitly in analyse_block_structure_from_gf2.py 2020-08-13 17:17:07 -04:00
analyse_block_structure_from_gf.py Merge branch 'unstable' into py3 2020-06-23 10:53:52 +02:00
analyse_block_structure_from_gf.ref.h5 Merge branch 'unstable' into py3 2020-06-23 10:53:52 +02:00
basis_transformation.py renamed w90 reference h5 archive 2020-08-17 19:31:32 +02:00
blockstructure.in.h5 Merge branch 'unstable' into py3 2020-06-23 10:53:52 +02:00
blockstructure.py Merge branch 'unstable' into py3 2020-06-23 10:53:52 +02:00
blockstructure.ref.h5 Merge branch 'unstable' into py3 2020-06-23 10:53:52 +02:00
CMakeLists.txt Elk converter (#151) 2020-10-09 08:35:28 -04:00
EFERMI.OUT Elk converter (#151) 2020-10-09 08:35:28 -04:00
EIGVAL.OUT Elk converter (#151) 2020-10-09 08:35:28 -04:00
elk_convert.py Elk converter (#151) 2020-10-09 08:35:28 -04:00
elk_convert.ref.h5 Elk converter (#151) 2020-10-09 08:35:28 -04:00
elk.in Elk converter (#151) 2020-10-09 08:35:28 -04:00
GEOMETRY.OUT Elk converter (#151) 2020-10-09 08:35:28 -04:00
hk_convert_hamiltonian.hk synchronize dfttools with app4triqs structure 2020-06-10 17:45:53 +02:00
hk_convert.py synchronize dfttools with app4triqs structure 2020-06-10 17:45:53 +02:00
hk_convert.ref.h5 synchronize dfttools with app4triqs structure 2020-06-10 17:45:53 +02:00
KPOINTS.OUT Elk converter (#151) 2020-10-09 08:35:28 -04:00
LATTICE.OUT Elk converter (#151) 2020-10-09 08:35:28 -04:00
LaVO3-Pbnm_hr.dat added new test in w90_convert.py for rot_mat_type='hloc_diag' 2020-08-17 19:31:32 +02:00
LaVO3-Pbnm.inp added new test in w90_convert.py for rot_mat_type='hloc_diag' 2020-08-17 19:31:32 +02:00
LaVO3-Pnma_ef_hr.dat Merge branch 'unstable' into py3 2020-06-23 10:53:52 +02:00
LaVO3-Pnma_ef.inp Merge branch 'unstable' into py3 2020-06-23 10:53:52 +02:00
LaVO3-Pnma_hr.dat synchronize dfttools with app4triqs structure 2020-06-10 17:45:53 +02:00
LaVO3-Pnma.inp synchronize dfttools with app4triqs structure 2020-06-10 17:45:53 +02:00
PROJ.OUT Elk converter (#151) 2020-10-09 08:35:28 -04:00
sigma_from_file.py Replace remaing occurances of SrVO3.h5 with SrVO3.ref.h5 2020-06-10 12:48:43 -04:00
sigma_from_file.ref.h5 synchronize dfttools with app4triqs structure 2020-06-10 17:45:53 +02:00
SrIrO3_rot.h5 synchronize dfttools with app4triqs structure 2020-06-10 17:45:53 +02:00
srvo3_Gloc.py renamed converters from app_converter.py to app.py 2020-06-23 11:13:00 +02:00
srvo3_Gloc.ref.h5 synchronize dfttools with app4triqs structure 2020-06-10 17:45:53 +02:00
srvo3_transp.py renamed converters from app_converter.py to app.py 2020-06-23 11:13:00 +02:00
srvo3_transp.ref.h5 synchronize dfttools with app4triqs structure 2020-06-10 17:45:53 +02:00
SrVO3_Sigma.h5 synchronize dfttools with app4triqs structure 2020-06-10 17:45:53 +02:00
SrVO3.ctqmcout synchronize dfttools with app4triqs structure 2020-06-10 17:45:53 +02:00
SrVO3.oubwin synchronize dfttools with app4triqs structure 2020-06-10 17:45:53 +02:00
SrVO3.outputs synchronize dfttools with app4triqs structure 2020-06-10 17:45:53 +02:00
SrVO3.parproj synchronize dfttools with app4triqs structure 2020-06-10 17:45:53 +02:00
SrVO3.pmat synchronize dfttools with app4triqs structure 2020-06-10 17:45:53 +02:00
SrVO3.ref.h5 synchronize dfttools with app4triqs structure 2020-06-10 17:45:53 +02:00
SrVO3.struct synchronize dfttools with app4triqs structure 2020-06-10 17:45:53 +02:00
SrVO3.sympar synchronize dfttools with app4triqs structure 2020-06-10 17:45:53 +02:00
SrVO3.symqmc synchronize dfttools with app4triqs structure 2020-06-10 17:45:53 +02:00
sumkdft_basic.py removed SrVO3 now SrVO3.ref.h5 and changed the test 2020-06-10 18:17:16 +02:00
sumkdft_basic.ref.h5 synchronize dfttools with app4triqs structure 2020-06-10 17:45:53 +02:00
SYMCRYS.OUT Elk converter (#151) 2020-10-09 08:35:28 -04:00
test_w90_ef.py renamed converters from app_converter.py to app.py 2020-06-23 11:13:00 +02:00
w90_convert_hloc_diag.ref.h5 Revision of Wannier90Converter: 1) write the Hamiltonian in Bloch space 2021-02-05 14:41:59 -05:00
w90_convert_wannier.ref.h5 Revision of Wannier90Converter: 1) write the Hamiltonian in Bloch space 2021-02-05 14:41:59 -05:00
w90_convert.py added new test in w90_convert.py for rot_mat_type='hloc_diag' 2020-08-17 19:31:32 +02:00
WANPROJ_L02_S03_A0001.OUT Elk converter (#151) 2020-10-09 08:35:28 -04:00
wien2k_convert.py synchronize dfttools with app4triqs structure 2020-06-10 17:45:53 +02:00
wien2k_convert.ref.h5 synchronize dfttools with app4triqs structure 2020-06-10 17:45:53 +02:00