/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
H A D | save_in_electrons.f90 | 16 USE control_flags, ONLY: n_scf_steps, scf_error 25 n_scf_steps = iter
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H A D | add_qexsd_step.f90 | 28 USE control_flags,ONLY: nstep, n_scf_steps, scf_error, conv_elec 100 force/e2, sigma/e2, conv_elec, n_scf_steps, scf_error, &
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H A D | electrons.f90 | 382 USE control_flags, ONLY : n_scf_steps, scf_error 851 n_scf_steps = iter 993 n_scf_steps = iter
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H A D | pw_restart_new.f90 | 71 llondon, lxdm, ts_vdw, scf_error, n_scf_steps 250 n_scf_steps_ = n_scf_steps 258 n_scf_steps_ = n_scf_steps
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/dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/ |
H A D | qexsd.f90 | 448 … stress, scf_has_converged, n_scf_steps, scf_error, efieldcorr, potstat_contr, & argument 458 INTEGER ,INTENT(IN) :: i_step, max_steps, ntyp, nat, n_scf_steps, ityp(:) local 480 CALL qes_init( scf_conv_obj,"scf_conv", scf_has_converged, n_scf_steps, scf_error )
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H A D | control_flags.f90 | 182 n_scf_steps ! number of scf iterations to reach convergence variable
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H A D | qexsd_init.f90 | 59 SUBROUTINE qexsd_init_convergence_info(obj, n_scf_steps, scf_has_converged, scf_error, & argument 65 INTEGER, INTENT(IN) :: n_scf_steps local 77 call qes_init (scf_conv, "scf_conv", scf_has_converged, n_scf_steps, scf_error)
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H A D | qes_init_module.f90 | 2667 SUBROUTINE qes_init_scf_conv(obj, tagname, convergence_achieved, n_scf_steps, scf_error) argument 2674 INTEGER,INTENT(IN) :: n_scf_steps local 2682 obj%n_scf_steps = n_scf_steps
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H A D | qes_types_module.f90 | 904 INTEGER :: n_scf_steps component
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H A D | qes_write_module.f90 | 2085 CALL xml_addCharacters(xp, obj%n_scf_steps)
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H A D | qes_bcast_module.f90 | 1909 CALL mp_bcast(obj%n_scf_steps, ionode_id, comm)
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H A D | qes_read_module.f90 | 8996 CALL extractDataContent(tmp_node, obj%n_scf_steps, IOSTAT = iostat_ )
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/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/src/ |
H A D | cp_restart_new.f90 | 257 scf_has_converged = .FALSE., n_scf_steps=0, scf_error=0.0_dp, &
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