mirror of https://gitlab.com/QEF/q-e.git
339 lines
13 KiB
Plaintext
339 lines
13 KiB
Plaintext
# Note: unless a specific oreder of execution is desired,
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# there is no need to have for each set of tests a field below
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[pw_atom/]
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program = PW
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inputs_args = ('atom.in', ''), ('atom-lsda.in',''), ('atom-occ1.in',''), ('atom-occ2.in',''), ('atom-pbe.in',''), ('atom-sigmapbe.in', '')
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[pw_b3lyp/]
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program = PW
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inputs_args = ('b3lyp-O.in', ''), ('b3lyp-h2o.in',''), ('x3lyp-O.in', ''), ('x3lyp-h2o.in','')
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[pw_berry/]
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program = PW
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inputs_args = ('berry.in', ''), ('berry-1.in', ''), ('berry-2.in','')
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[pw_cluster/]
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program = PW
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inputs_args = ('cluster1.in', ''), ('cluster2.in', ''), ('cluster3.in',''), ('cluster4.in',''), ('cluster5.in',''), ('cluster6.in',''),
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[pw_lsda/]
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program = PW
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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', '')
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[pw_metal/]
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program = PW
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inputs_args = ('metal.in' ,''), ('metal-2.in' ,''), ('metal-fermi_dirac.in' ,''), ('metal-gaussian.in' ,''), ('metal-tetrahedra.in' ,''), ('metal-tetrahedra-1.in' ,''), ('metal-tetrahedra-2.in','')
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[pw_noncolin/]
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program = PW
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inputs_args = ('noncolin.in' ,''), ('noncolin-1.in' ,''), ('noncolin-2.in' ,''), ('noncolin-cg.in' ,''), ('noncolin-rmm.in',''), ('noncolin-constrain_angle.in' ,''), ('noncolin-constrain_atomic.in' ,''), ('noncolin-constrain_total.in' ,''), ('noncolin-hyb.in' ,''), ('noncolin-pbe.in','')
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[pw_electric/]
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program = PW
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inputs_args = ('electric.in' ,''), ('electric-1.in' ,''), ('electric-2.in' ,'')
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[pw_pawatom/]
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program = PW
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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','')
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[pw_plugins/]
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program = PW
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inputs_args = ('plugin-pw2casino_1.in', '1'), ('plugin-pw2casino_2.in', '1')
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[pw_scf/]
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program = PW
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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-paro-gamma.in',''), ('scf-paro-k.in',''), ('scf-rmm-gamma.in',''), ('scf-rmm-paro-gamma.in',''), ('scf-rmm-k.in',''), ('scf-rmm-paro-k.in',''), ('scf-ppcg-gamma.in',''), ('scf-ppcg-k.in',''), ('scf-gth.in','')
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[pw_spinorbit/]
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program = PW
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inputs_args = ('spinorbit.in' ,''), ('spinorbit-1.in' ,''), ('spinorbit-3.in' ,''), ('spinorbit-pbe.in' ,''), ('spinorbit-paw.in','')
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[pw_twochem/]
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program = PW
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inputs_args = ('scf_twochem.in', ''), ('nscf_twochem.in',''), ('relax_twochem.in',''), ('vc-relax_twochem.in','')
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[pw_uspp/]
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program = PW
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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' ,''), ('uspp-paro-gamma.in',''), ('uspp-paro-k.in',''), ('uspp-ppcg-gamma.in',''), ('uspp-ppcg-k.in','')
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[pw_workflow_vc-relax_dos/]
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program = PW
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inputs_args = ('vc-relax-dos-1.in' ,'1'), ('vc-relax-dos-2.in' ,'2')
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[pw_workflow_relax_relax/]
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program = PW
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inputs_args = ('relax-1.in' ,'1'), ('relax-2.in' ,'2')
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[pw_workflow_vc-relax_scf/]
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program = PW
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inputs_args = ('vc-relax-scf-1.in' ,'1'), ('vc-relax-scf-2.in' ,'2')
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[pw_workflow_scf_dos/]
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program = PW
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inputs_args = ('scf-dos-1.in' ,'1'), ('scf-dos-2.in' ,'2')
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[pw_workflow_exx_nscf/]
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program = PW
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inputs_args = ('ncpp-k-1.in' ,'1'), ('ncpp-k-2.in' ,'2'), ('uspp-gamma-1.in' ,'1'), ('uspp-gamma-2.in' ,'2'), ('uspp-k-smearing-1.in' ,'1'), ('uspp-k-smearing-2.in' ,'2'), ('ncpp-gamma-restart-1.in','1'), ('ncpp-gamma-restart-2.in','2'), ('uspp-k-restart-1.in','1'), ('uspp-k-restart-2.in','2')
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[ph_base/]
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program = PH
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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'), ('nipaw.scf.in', '1'), ('nipaw.phX.in', '2')
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[ph_metal/]
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program = PH
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inputs_args = ('al.scf.fit.in', '1'), ('al.scf.in', '1'), ('al.elph.in', '2'), ('al.elph.notrans.in', '2'), ('q2r.in', '3'), ('matdyn.in.freq', '4'), ('matdyn.in.dos', '4'), ('lambda.in', '5')
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[ph_U_metal_us/]
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program = PH
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inputs_args = ('Fe.scf.in', '1'), ('Fe.ph.in', '2')
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[ph_U_insulator_us/]
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program = PH
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inputs_args = ('BN.scf.in', '1'), ('BN.phG.in', '2'), ('BN.phq.in', '2')
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[ph_U_metal_paw/]
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program = PH
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inputs_args = ('Ni.scf.in', '1'), ('Ni.phq.in', '2')
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[ph_U_insulator_paw/]
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program = PH
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inputs_args = ('BN.scf.in', '1'), ('BN.phG.in', '2'), ('BN.phq.in', '2')
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[ph_interpol_metal/]
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program = PH
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inputs_args = ('al.scf.in', '1'), ('al.ph.in', '2'), ('al.dvscfq2r.in', '6'), ('al.elph.in', '2'), ('al.elph.interpol.in', '2')
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[ph_ahc_diam/]
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program = PH
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inputs_args = ('diam.scf.in', '1'), ('diam.ph.in', '2'), ('diam.q2r.in', '3'), ('diam.matdyn1.in', '4'), ('diam.matdyn2.in', '4'), ('diam.matdyn3.in', '4'), ('diam.dvscfq2r.in', '6'), ('diam.dvscfq2r.doneutral.in', '6'), ('diam.nscf.in', '1'), ('diam.ahc1.in', '2'), ('diam.nscf.nosym.in', '1'), ('diam.ahc2.in', '2'), ('diam.ahc3.in', '2'), ('diam.postahc1.in', '7'), ('diam.postahc2.in', '7'), ('diam.postahc3.in', '7')
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[ph_Ni_nc_spinorbit_mag/]
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program = PH
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inputs_args = ('Ni.scf.in', '1'), ('Ni.ph.in', '2')
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[ph_insulator_us_magn/]
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program = PH
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inputs_args = ('NiO.scf.1.in', '1'), ('NiO.scf.2.in', '1'), ('NiO.phG.in', '2')
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[ph_insulator_paw_magn/]
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program = PH
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inputs_args = ('O2.scf.1.in', '1'), ('O2.scf.2.in', '1'), ('O2.phG.in', '2')
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[ph_2d/]
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program = PH
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inputs_args = ('scf.in', '1'), ('ph.in', '2'), ('q2r1.in', '3'), ('matdyn1.in', '8'), ('q2r2.in', '3'), ('matdyn2.in', '8')
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[epw_base/]
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program = EPW
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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'), ('epw12.in', '3'), ('epw13.in', '3'), ('epw9.in', '3'), ('epw10.in', '3'), ('epw11.in', '3')
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[epw_trev/]
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program = EPW
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inputs_args = ('scf.in', '1'), ('ph.in', '2'), ('scf_epw.in', '1'), ('nscf_epw.in', '1'), ('epw1.in', '3')
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[epw_trev_uspp/]
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program = EPW
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inputs_args = ('scf.in', '1'), ('ph.in', '2'), ('scf.in', '1'), ('nscf.in', '1'), ('epw1.in', '3')
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[epw_trev_paw/]
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program = EPW
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inputs_args = ('scf.in', '1'), ('ph.in', '2'), ('scf.in', '1'), ('nscf.in', '1'), ('epw1.in', '3')
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[epw_metal/]
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program = EPW
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inputs_args = ('scf_epw.in', '1'), ('nscf_epw.in', '1'), ('epw1.in', '3'), ('epw2.in', '3'), ('epw3.in', '3'), ('epw4.in', '3')
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[epw_soc/]
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program = EPW
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inputs_args = ('scf_epw.in', '1'), ('nscf_epw.in', '1'), ('epw1.in', '3'), ('epw2.in', '3')
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[epw_super/]
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program = EPW
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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')
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[epw_polar/]
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program = EPW
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inputs_args = ('scf.in', '1'), ('ph.in', '2'), ('scf_epw.in', '1'), ('nscf_epw.in', '1'), ('epw1.in', '3'), ('epw3.in', '3')
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[epw_pl/]
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program = EPW
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inputs_args = ('scf.in', '1'), ('ph.in', '2'), ('scf_epw.in', '1'), ('nscf_epw.in', '1'), ('epw1.in', '3')
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[epw_plrn/]
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program = EPW
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inputs_args = ('scf.in', '1'), ('ph.in', '2'), ('nscf.in', '1'), ('epw1.in', '3'), ('epw2.in', '3')
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[epw_mob/]
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program = EPW
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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'), ('epw5.in', '3'), ('epw6.in', '3')
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[epw_mob_ibte/]
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program = EPW
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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')
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[epw_mob_ibte_sym/]
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program = EPW
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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', '5'), ('epw5.in', '3'), ('epw6.in', '5'), ('epw7.in', '3'), ('epw8.in', '5'), ('epw9.in', '5')
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[epw_mob_polar/]
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program = EPW
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inputs_args = ('scf.in', '1'), ('ph.in', '2'), ('scf.in', '1'), ('nscf.in', '1'), ('epw1.in', '3'), ('epw2.in', '3'), ('epw3.in', '5')
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[epw_hall/]
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program = EPW
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inputs_args = ('scf.in', '0'), ('ph.in', '2'), ('scf.in', '0'), ('nscf.in', '1'), ('epw1.in', '3'), ('epw2.in', '3'), ('epw3.in', '5'), ('epw4.in', '5')
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[epw_qdpt/]
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program = EPW
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inputs_args = ('scf.in', '1'), ('ph.in', '2'), ('q2r.in', '4'), ('scf.in', '1'), ('nscf.in', '1'), ('epw1.in', '3'), ('epw2.in', '3')
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[epw_2D/]
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program = EPW
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inputs_args = ('scf.in', '0'), ('ph.in', '2'), ('scf_epw.in', '0'), ('nscf_epw.in', '1'), ('epw1.in', '3'), ('epw2.in', '3'), ('epw3.in', '5'), ('epw4.in', '5'), ('epw5.in', '5'), ('epw6.in', '5')
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[epw_wfpt/]
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program = EPW
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inputs_args = ('scf.in', '1'), ('ph.in', '2'), ('q2r.in', '4'), ('matdyn.in', '6'), ('scf.in', '1'), ('nscf1.in', '1'), ('ahc1.in', '7'), ('epw11.in', '3'), ('epw12.in', '3'), ('nscf2.in', '1'), ('ahc2.in', '7'), ('epw21.in', '3'), ('epw22.in', '3'), ('epw23.in', '3')
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####[epw_scdm/]
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####program = EPW
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####inputs_args = ('scf.in', '1'), ('ph.in', '2'), ('scf.in', '1'), ('nscf.in', '1'), ('epw1.in', '3'), ('epw2.in', '3')
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[zg_conf/]
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program = ZG
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inputs_args = ('zg.in', '0')
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[tddfpt_CH4/]
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program = TDDFPT
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inputs_args = ('CH4.pw.in', '1'), ('CH4.tddfpt.in', '2'), ('CH4.tddfpt_pp.in', '3')
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[tddfpt_eels-si/]
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program = TDDFPT
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inputs_args = ('Si.pw.in', '1'), ('Si.tddfpt-eels.in', '5'), ('Si.tddfpt_pp_eels.in', '4')
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[tddfpt_magnons_fe/]
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program = TDDFPT
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inputs_args = ('Fe.pw.in', '1'), ('Fe.tddfpt-magnons.in', '6'), ('Fe.tddfpt_pp_magnons.in', '7')
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[hp_insulator_us/]
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program = HP
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inputs_args = ('LiCoO2.scf.in', '1'), ('LiCoO2.hp.in', '3'), ('LiCoO2.scf.in', '2'), ('LiCoO2.hp.in', '4')
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[hp_insulator_us_intersiteV/]
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program = HP
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inputs_args = ('LiCoO2.scf.in', '1'), ('LiCoO2.hp.in', '3'), ('LiCoO2.scf.in', '2'), ('LiCoO2.hp.in', '4')
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[hp_insulator_us_magn/]
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program = HP
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inputs_args = ('NiO.scf.1.in', '1'), ('NiO.scf.2.in', '1'), ('NiO.hp.in', '3'), ('NiO.scf.1.in', '2'), ('NiO.scf.2.in', '2'), ('NiO.hp.in', '4')
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[hp_insulator_paw/]
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program = HP
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inputs_args = ('BN.scf.in', '1'), ('BN.hp.in', '3'), ('BN.scf.in', '2'), ('BN.hp.in', '4')
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[hp_insulator_paw_magn/]
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program = HP
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inputs_args = ('CrI3.scf.1.in', '1'), ('CrI3.scf.2.in', '1'), ('CrI3.hp.in', '3')
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[hp_metal_us_magn/]
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program = HP
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inputs_args = ('Ni.scf.in', '1'), ('Ni.hp.in', '3'), ('Ni.scf.in', '2'), ('Ni.hp.in', '4')
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[hp_metal_paw_magn/]
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program = HP
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inputs_args = ('Fe.scf.in', '2'), ('Fe.hp.in', '4')
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[hp_metal_paw_magn_intersiteV/]
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program = HP
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inputs_args = ('LiNiO2.scf.in', '2'), ('LiNiO2.hp.in', '4')
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[hp_soc_U_nc_nonmagn/]
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program = HP
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inputs_args = ('au.scf.in', '1'), ('au.hp.in', '3'), ('au.scf.in', '2'), ('au.hp.in', '4')
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[hp_soc_U_us_magn/]
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program = HP
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inputs_args = ('bn.scf.in', '1'), ('bn.hp.in', '3'), ('bn.scf.in', '2'), ('bn.hp.in', '4')
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[hp_soc_UV_paw_magn/]
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program = HP
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inputs_args = ('bn.scf.in', '1'), ('bn.hp.in', '3'), ('bn.scf.in', '2'), ('bn.hp.in', '4')
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[kcw_wann/]
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program = KCW
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inputs_args = ('Si.scf.in', '1'), ('Si.win', '2'), ('Si.pw2wann.in', '3'), ('Si.win', '4'), ('Si.kcw-wann2kcw.in', '5'), ('Si.kcw-screen.in', '6'), ('Si.kcw-ham.in', '7')
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[kcw_ks/]
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program = KCW
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inputs_args = ('h2o.scf.in', '1'), ('h2o.kcw-wann2kcw.in', '15'), ('h2o.kcw-screen.in', '16'), ('h2o.kcw-ham.in', '7')
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[pp_acf/]
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program = PP
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inputs_args = ('scf_vdw.in', '1'), ('ppacf_fock.in', '2')
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[image_para/]
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program = IMAGE
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inputs_args = ('si.scf.in', '1'), ('si.ph.in', '2')
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[pw_*/]
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program = PW
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[cp_*/]
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program = CP
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[ph_*/]
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program = PH
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[pp_*/]
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program = PP
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[epw_*/]
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program = EPW
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[zg_*/]
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program = ZG
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[hp_*/]
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program = HP
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[QEHeat_rotation/]
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program = QEHeat_h2o_mol
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[QEHeat_translation/]
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program = QEHeat_translation
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[QEHeat_h2o]
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program = QEHeat_h2o_mol_t
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[image_*/]
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program = IMAGE
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[oscdft_pw]
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program = OSCDFT
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inputs_args = ('nooscdft.in', '1'), ('view.in', '2 view.oscdft.in'), ('scf.in', '2 scf.oscdft.in'), ('relax.in', '2 scf.oscdft.in'), ('k.in', '2 k.oscdft.in'), ('normcons.in', '2 normcons.oscdft.in')
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[oscdft_pp]
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program = OSCDFT_PP
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inputs_args = ('view.in', '3 view.oscdft.in pw.in'), ('normalize.in', '3 normalize.oscdft.in pw.in')
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[categories]
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pw_all = pw_*??
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cp_all = cp_*??
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ph_all = ph_*??
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pp_all = pp_*??
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epw_all = epw_*??
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hp_all = hp_*??
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epw_partial = epw_qdpt epw_base epw_trev epw_trev_uspp epw_metal epw_soc epw_super epw_polar epw_pl epw_mob epw_hall
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zg_all = zg_*??
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tddfpt_all = tddfpt_*??
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image_all = image_*??
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all_currents_all = QEHeat_*
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_default_ = pw_*?? cp_*?? ph_*?? epw_*?? tddfpt_*?? hp_*?? all_currents_*??
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kcw_all = kcw_*??
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oscdft_all = oscdft_pw oscdft_pp
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