Searched defs:scf_error (Results 1 – 7 of 7) sorted by relevance
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/utilities/ |
H A D | nwpw_scf_mixing.F | 98 subroutine nwpw_scf_mixing(vout,vnew,deltae,scf_error) argument 103 real*8 scf_error local
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/utilities/ |
H A D | nwpw_scf_mixing.F | 106 subroutine nwpw_scf_mixing(vout,vnew,deltae,scf_error) argument 111 real*8 scf_error local
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/dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/ |
H A D | control_flags.f90 | 186 scf_error=0.0 ! actual convergence reached variable
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H A D | qexsd.f90 | 448 … stress, scf_has_converged, n_scf_steps, scf_error, efieldcorr, potstat_contr, & argument 460 etxc, ewald, scf_error, forces(3,nat), stress(3,3) local
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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 67 REAL(DP), INTENT(IN) :: scf_error local
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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 2675 REAL(DP),INTENT(IN) :: scf_error local
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H A D | qes_types_module.f90 | 905 REAL(DP) :: scf_error component
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