Searched defs:qexsd_step_addstep (Results 1 – 1 of 1) sorted by relevance
| /dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/ |
| H A D | qexsd.f90 | 458 INTEGER ,INTENT(IN) :: i_step, max_steps, ntyp, nat, n_scf_steps, ityp(:)
459 …REAL(DP),INTENT(IN) :: tau(3,nat), alat, a1(3), a2(3), a3(3), etot, eband, ehart, vtxc…
460 etxc, ewald, scf_error, forces(3,nat), stress(3,3)
462 REAL(DP),OPTIONAL,INTENT(IN) :: degauss, demet, gatefield_en, efieldcorr
463 REAL(DP),OPTIONAL,INTENT (IN) :: potstat_contr, fcp_force, fcp_tot_charge
464 CHARACTER(LEN=*),INTENT(IN) :: atm(:)
465 TYPE (step_type) :: step_obj
466 TYPE ( scf_conv_type ) :: scf_conv_obj
467 TYPE ( atomic_structure_type ) :: atomic_struct_obj
468 TYPE ( total_energy_type ) :: tot_en_obj
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