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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
This commit is contained in:
giannozz 2013-08-06 13:13:12 +00:00
parent bc9490f4fb
commit a3edf93be9
2 changed files with 0 additions and 61 deletions
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42
Modules/input_parameters.f90
View File

@ -648,48 +648,6 @@ MODULE input_parameters
env_ioncc_concentration, zion, rhopb, &
solvent_temperature
#endif
!
!=----------------------------------------------------------------------------=!
! EE Namelist Input Parameters
!=----------------------------------------------------------------------------=!
!
! kinetic energy cutoff for the coarse (MultiGrid) grid
REAL(DP) :: ecutcoarse = 100.0d0
! amount of "new" correction introduced when mixing
REAL(DP) :: mixing_charge_compensation = 1.0
! error tolerance for the multigrid solver
REAL(DP) :: errtol = 1.d-22
! how early in scf itarations should the corrective pot start being calculated
REAL(DP) :: comp_thr = 1.d-2
! nlev number of grid levels in the multigrid solver
INTEGER :: nlev = 2
! itmax maximum number of iterations in the multigrid solver
INTEGER :: itmax = 1000
! whichbc 0 if aperiodic
INTEGER :: whichbc(3) = 0
! sets after how many scf cycles the corrective potential should be calculated
INTEGER :: n_charge_compensation = 5
!
INTEGER :: ncompx = 1
INTEGER :: ncompy = 1
INTEGER :: ncompz = 1
! ONLY PWSCF
!
INTEGER :: mr1 = 0
INTEGER :: mr2 = 0
INTEGER :: mr3 = 0
REAL(DP) :: cellmin( 3 ) = 0.D0
! ONLY PWSCF
REAL(DP) :: cellmax( 3 ) = 1.D0
NAMELIST / ee / comp_thr, &
ncompx,n_charge_compensation, &
ncompy, ncompz,mixing_charge_compensation, &
mr1, mr2, mr3, ecutcoarse, &
errtol, nlev, itmax, whichbc, &
cellmin, cellmax
!=----------------------------------------------------------------------------=!
! ELECTRONS Namelist Input Parameters

19
Modules/read_xml_fields.f90
View File

@ -219,13 +219,6 @@ CONTAINS
CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
cell_velocities = clean_str(tmpstr)
!
! CASE ( 'CI_scheme' )
! CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
! CI_scheme = clean_str(tmpstr)
!
CASE ( 'comp_thr' )
CALL iotk_scan_dat_inside( xmlinputunit, comp_thr, ierr = ierr )
!
CASE ( 'constrained_magnetization' )
CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
constrained_magnetization = clean_str(tmpstr)
@ -336,9 +329,6 @@ CONTAINS
CASE ( 'eamp' )
CALL iotk_scan_dat_inside( xmlinputunit, eamp, ierr = ierr )
!
CASE ( 'ecutcoarse' )
CALL iotk_scan_dat_inside( xmlinputunit, ecutcoarse, ierr = ierr )
!
CASE ( 'ekin_conv_thr' )
CALL iotk_scan_dat_inside( xmlinputunit, ekin_conv_thr, ierr = ierr )
!
@ -495,9 +485,6 @@ CONTAINS
CASE ( 'mixing_beta' )
CALL iotk_scan_dat_inside( xmlinputunit, mixing_beta, ierr = ierr )
!
CASE ( 'mixing_charge_compensation' )
CALL iotk_scan_dat_inside( xmlinputunit, mixing_charge_compensation, ierr = ierr )
!
CASE ( 'mixing_fixed_ns' )
CALL iotk_scan_dat_inside( xmlinputunit, mixing_fixed_ns, ierr = ierr )
!
@ -508,9 +495,6 @@ CONTAINS
CASE ( 'mixing_ndim' )
CALL iotk_scan_dat_inside( xmlinputunit, mixing_ndim, ierr = ierr )
!
CASE ( 'n_charge_compensation' )
CALL iotk_scan_dat_inside( xmlinputunit, n_charge_compensation, ierr = ierr )
!
CASE ( 'n_inner' )
CALL iotk_scan_dat_inside( xmlinputunit, n_inner, ierr = ierr )
!
@ -544,9 +528,6 @@ CONTAINS
CASE ( 'niter_cg_restart' )
CALL iotk_scan_dat_inside( xmlinputunit, niter_cg_restart, ierr = ierr )
!
CASE ( 'nlev' )
CALL iotk_scan_dat_inside( xmlinputunit, nlev, ierr = ierr )
!
CASE ( 'noinv' )
CALL iotk_scan_dat_inside( xmlinputunit, noinv, ierr = ierr )
!