mirror of https://gitlab.com/QEF/q-e.git
129 lines
5.2 KiB
Plaintext
129 lines
5.2 KiB
Plaintext
[pw_atom/]
|
|
program = PW
|
|
inputs_args = ('atom.in', ''), ('atom-lsda.in',''), ('atom-occ1.in',''), ('atom-occ2.in',''), ('atom-pbe.in',''), ('atom-sigmapbe.in', '')
|
|
|
|
[pw_b3lyp/]
|
|
program = PW
|
|
inputs_args = ('b3lyp-O.in', ''), ('b3lyp-h2o.in',''), ('x3lyp-O.in', ''), ('x3lyp-h2o.in','')
|
|
|
|
[pw_berry/]
|
|
program = PW
|
|
inputs_args = ('berry.in', ''), ('berry-1.in', ''), ('berry-2.in','')
|
|
|
|
[pw_cluster/]
|
|
program = PW
|
|
inputs_args = ('cluster1.in', ''), ('cluster2.in', ''), ('cluster3.in',''), ('cluster4.in','')
|
|
|
|
[pw_lsda/]
|
|
program = PW
|
|
inputs_args = ('lsda.in', ''), ('lsda-2.in', ''), ('lsda-cg.in', ''), ('lsda-mixing_localTF.in', ''), ('lsda-mixing_ndim.in', ''), ('lsda-mixing_TF.in', ''), ('lsda-nelup+neldw.in', ''), ('lsda-tot_magnetization.in', '')
|
|
|
|
[pw_metal/]
|
|
program = PW
|
|
inputs_args = ('metal.in' ,''), ('metal-2.in' ,''), ('metal-fermi_dirac.in' ,''), ('metal-gaussian.in' ,''), ('metal-tetrahedra-2.in' ,''), ('metal-tetrahedra.in' ,'')
|
|
|
|
[pw_noncolin/]
|
|
program = PW
|
|
inputs_args = ('noncolin.in' ,''), ('noncolin-1.in' ,''), ('noncolin-2.in' ,''), ('noncolin-cg.in' ,''), ('noncolin-constrain_angle.in' ,''), ('noncolin-constrain_atomic.in' ,''), ('noncolin-constrain_total.in' ,''), ('noncolin-hyb.in' ,'')
|
|
|
|
[pw_pawatom/]
|
|
program = PW
|
|
inputs_args = ('paw-atom.in', ''), ('paw-atom_l=2.in', ''), ('paw-atom_lda.in',''), ('paw-atom_spin.in',''), ('paw-atom_spin_lda.in',''), ('paw-atom_tqr.in',''), ('paw-bfgs.in',''), ('paw-vcbfgs.in','')
|
|
|
|
[pw_scf/]
|
|
program = PW
|
|
inputs_args = ('scf.in' ,''), ('scf-1.in' ,''), ('scf-2.in' ,''), ('scf-allfrac.in' ,''), ('scf-cg.in' ,''), ('scf-disk_io.in' ,''), ('scf-disk_io-1.in' ,''), ('scf-disk_io-2.in' ,''), ('scf-gamma.in' ,''), ('scf-k0.in' ,''), ('scf-kauto.in' ,''), ('scf-kcrys.in' ,''), ('scf-mixing_TF.in' ,''), ('scf-mixing_beta.in' ,''), ('scf-mixing_localTF.in' ,''), ('scf-mixing_ndim.in' ,''), ('scf-ncpp.in' ,''), ('scf-nofrac.in' ,''), ('scf-occ.in' ,''), ('scf-wf_collect.in' ,'')
|
|
|
|
[pw_spinorbit/]
|
|
program = PW
|
|
inputs_args = ('spinorbit.in' ,''), ('spinorbit-1.in' ,''), ('spinorbit-3.in' ,'')
|
|
|
|
[pw_uspp/]
|
|
program = PW
|
|
inputs_args = ('uspp.in' ,''), ('uspp-2.in' ,''), ('uspp-cg.in' ,''), ('uspp-hyb-g.in' ,''), ('uspp-hyb-k.in',''), ('uspp-mixing_TF.in' ,''), ('uspp-mixing_localTF.in' ,''), ('uspp-mixing_ndim.in' ,''), ('uspp-singlegrid.in' ,''), ('uspp1-coulomb.in' ,''), ('uspp1.in' ,''), ('uspp2.in' ,'')
|
|
|
|
[pw_vdw/]
|
|
program = PW
|
|
inputs_args = ('vdw1.in' ,''), ('vdw2.in' ,''), ('vdw3.in' ,''), ('vdw5.in' ,''), ('vdw6.in' ,''), ('vdw-d2.in',''), ('vdw-d3.in',''),('vdw-ts.in',''),('xdm.in','')
|
|
|
|
[ph_base/]
|
|
program = PH
|
|
inputs_args = ('c.scf.in', '1'), ('c.phG.in', '2'), ('ni.scf.in', '1'), ('ni.phX.in', '2'), ('si.scf.in', '1'), ('si.phG.in', '2'), ('si.phX.in', '2')
|
|
|
|
[ph_metal/]
|
|
program = PH
|
|
inputs_args = ('al.scf.fit.in', '1'), ('al.scf.in', '1'), ('al.elph.in', '2'), ('q2r.in', '3'), ('matdyn.in.freq', '4'), ('matdyn.in.dos', '4'), ('lambda.in', '5')
|
|
|
|
[epw_base/]
|
|
program = EPW
|
|
inputs_args = ('scf.in', '1'), ('ph.in', '2'), ('scf_epw.in', '1'), ('nscf_epw.in', '1'), ('epw1.in', '3'), ('epw2.in', '3'), ('epw3.in', '3'), ('epw4.in', '3'), ('epw5.in', '3'), ('epw6.in', '3'), ('epw7.in', '3'), ('epw8.in', '3'), ('epw9.in', '3'), ('epw10.in', '3')
|
|
|
|
[epw_trev/]
|
|
program = EPW
|
|
inputs_args = ('scf.in', '1'), ('ph.in', '2'), ('scf_epw.in', '1'), ('nscf_epw.in', '1'), ('epw.in', '3')
|
|
|
|
[epw_trev_uspp/]
|
|
program = EPW
|
|
inputs_args = ('scf.in', '1'), ('ph.in', '2'), ('scf.in', '1'), ('nscf.in', '1'), ('epw1.in', '3')
|
|
|
|
[epw_metal/]
|
|
program = EPW
|
|
inputs_args = ('scf_epw.in', '1'), ('nscf_epw.in', '1'), ('epw.in', '3'), ('epw2.in', '3')
|
|
|
|
[epw_soc/]
|
|
program = EPW
|
|
inputs_args = ('scf_epw.in', '1'), ('nscf_epw.in', '1'), ('epw.in', '3'), ('epw2.in', '3')
|
|
|
|
[epw_super/]
|
|
program = EPW
|
|
inputs_args = ('scf.in', '1'), ('ph.in', '2'), ('scf_epw.in', '1'), ('nscf_epw.in', '1'), ('epw_iso.in', '3'), ('epw_aniso.in', '3')
|
|
|
|
[epw_polar/]
|
|
program = EPW
|
|
inputs_args = ('scf.in', '1'), ('ph.in', '2'), ('scf_epw.in', '1'), ('nscf_epw.in', '1'), ('epw1.in', '3'), ('epw2.in', '3'), ('epw3.in', '3')
|
|
|
|
[epw_pl/]
|
|
program = EPW
|
|
inputs_args = ('scf.in', '1'), ('ph.in', '2'), ('scf_epw.in', '1'), ('nscf_epw.in', '1'), ('epw1.in', '3')
|
|
|
|
[epw_mob/]
|
|
program = EPW
|
|
inputs_args = ('scf.in', '1'), ('ph.in', '2'), ('q2r.in', '4'), ('scf.in', '1'), ('nscf.in', '1'), ('epw1.in', '3'), ('epw2.in', '3'), ('epw3.in', '3'), ('epw4.in', '3')
|
|
|
|
[epw_mob_ibte/]
|
|
program = EPW
|
|
inputs_args = ('scf.in', '1'), ('ph.in', '2'), ('q2r.in', '4'), ('scf.in', '1'), ('nscf.in', '1'), ('epw1.in', '3'), ('epw2.in', '3'), ('epw3.in', '3')
|
|
|
|
[epw_mob_ibte_sym/]
|
|
program = EPW
|
|
inputs_args = ('scf.in', '1'), ('ph.in', '2'), ('q2r.in', '4'), ('scf.in', '1'), ('nscf.in', '1'), ('epw1.in', '3'), ('epw2.in', '3'), ('epw3.in', '3')
|
|
|
|
[tddfpt_CH4/]
|
|
program = TDDFPT
|
|
inputs_args = ('CH4.pw-in', '1'), ('CH4.tddfpt-in', '2'), ('CH4.tddfpt_pp-in', '3')
|
|
|
|
[tddfpt_eels-si/]
|
|
program = TDDFPT
|
|
inputs_args = ('Si.pw-in', '1'), ('Si.tddfpt-eels-in', '5'), ('Si.tddfpt_pp_eels-in', '4')
|
|
|
|
[pw_*/]
|
|
program = PW
|
|
|
|
[cp_*/]
|
|
program = CP
|
|
|
|
[ph_*/]
|
|
program = PH
|
|
|
|
[epw_*/]
|
|
program = EPW
|
|
|
|
[categories]
|
|
pw_all = pw_*??
|
|
cp_all = cp_*??
|
|
ph_all = ph_*??
|
|
epw_all = epw_*??
|
|
epw_partial = epw_base epw_trev epw_trev_uspp epw_metal epw_soc epw_super epw_polar epw_pl epw_mob
|
|
tddfpt_all = tddfpt_*??
|
|
_default_ = pw_*?? cp_*?? ph_*?? epw_*?? tddfpt_*??
|