mirror of https://gitlab.com/QEF/q-e.git
Obsolete variables for &EE namelist removed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10425 c92efa57-630b-4861-b058-cf58834340f0
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@ -648,48 +648,6 @@ MODULE input_parameters
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env_ioncc_concentration, zion, rhopb, &
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solvent_temperature
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#endif
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!
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!=----------------------------------------------------------------------------=!
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! EE Namelist Input Parameters
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!=----------------------------------------------------------------------------=!
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!
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! kinetic energy cutoff for the coarse (MultiGrid) grid
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REAL(DP) :: ecutcoarse = 100.0d0
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! amount of "new" correction introduced when mixing
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REAL(DP) :: mixing_charge_compensation = 1.0
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! error tolerance for the multigrid solver
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REAL(DP) :: errtol = 1.d-22
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! how early in scf itarations should the corrective pot start being calculated
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REAL(DP) :: comp_thr = 1.d-2
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! nlev number of grid levels in the multigrid solver
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INTEGER :: nlev = 2
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! itmax maximum number of iterations in the multigrid solver
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INTEGER :: itmax = 1000
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! whichbc 0 if aperiodic
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INTEGER :: whichbc(3) = 0
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! sets after how many scf cycles the corrective potential should be calculated
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INTEGER :: n_charge_compensation = 5
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!
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INTEGER :: ncompx = 1
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INTEGER :: ncompy = 1
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INTEGER :: ncompz = 1
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! ONLY PWSCF
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!
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INTEGER :: mr1 = 0
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INTEGER :: mr2 = 0
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INTEGER :: mr3 = 0
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REAL(DP) :: cellmin( 3 ) = 0.D0
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! ONLY PWSCF
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REAL(DP) :: cellmax( 3 ) = 1.D0
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NAMELIST / ee / comp_thr, &
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ncompx,n_charge_compensation, &
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ncompy, ncompz,mixing_charge_compensation, &
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mr1, mr2, mr3, ecutcoarse, &
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errtol, nlev, itmax, whichbc, &
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cellmin, cellmax
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!=----------------------------------------------------------------------------=!
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! ELECTRONS Namelist Input Parameters
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@ -219,13 +219,6 @@ CONTAINS
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CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
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cell_velocities = clean_str(tmpstr)
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!
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! CASE ( 'CI_scheme' )
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! CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
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! CI_scheme = clean_str(tmpstr)
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!
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CASE ( 'comp_thr' )
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CALL iotk_scan_dat_inside( xmlinputunit, comp_thr, ierr = ierr )
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!
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CASE ( 'constrained_magnetization' )
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CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
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constrained_magnetization = clean_str(tmpstr)
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@ -336,9 +329,6 @@ CONTAINS
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CASE ( 'eamp' )
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CALL iotk_scan_dat_inside( xmlinputunit, eamp, ierr = ierr )
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!
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CASE ( 'ecutcoarse' )
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CALL iotk_scan_dat_inside( xmlinputunit, ecutcoarse, ierr = ierr )
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!
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CASE ( 'ekin_conv_thr' )
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CALL iotk_scan_dat_inside( xmlinputunit, ekin_conv_thr, ierr = ierr )
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!
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@ -495,9 +485,6 @@ CONTAINS
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CASE ( 'mixing_beta' )
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CALL iotk_scan_dat_inside( xmlinputunit, mixing_beta, ierr = ierr )
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!
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CASE ( 'mixing_charge_compensation' )
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CALL iotk_scan_dat_inside( xmlinputunit, mixing_charge_compensation, ierr = ierr )
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!
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CASE ( 'mixing_fixed_ns' )
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CALL iotk_scan_dat_inside( xmlinputunit, mixing_fixed_ns, ierr = ierr )
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!
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@ -508,9 +495,6 @@ CONTAINS
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CASE ( 'mixing_ndim' )
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CALL iotk_scan_dat_inside( xmlinputunit, mixing_ndim, ierr = ierr )
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!
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CASE ( 'n_charge_compensation' )
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CALL iotk_scan_dat_inside( xmlinputunit, n_charge_compensation, ierr = ierr )
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!
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CASE ( 'n_inner' )
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CALL iotk_scan_dat_inside( xmlinputunit, n_inner, ierr = ierr )
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!
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@ -544,9 +528,6 @@ CONTAINS
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CASE ( 'niter_cg_restart' )
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CALL iotk_scan_dat_inside( xmlinputunit, niter_cg_restart, ierr = ierr )
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!
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CASE ( 'nlev' )
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CALL iotk_scan_dat_inside( xmlinputunit, nlev, ierr = ierr )
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!
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CASE ( 'noinv' )
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CALL iotk_scan_dat_inside( xmlinputunit, noinv, ierr = ierr )
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!
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