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- calculation = 'fpmd' is going to be dropped, since 

'fpmd' has been completely merged with 'cp'.
  Now cp.x stops with an error when fpmd is specified.
  For the time being the fpmd main is kept in the repository.

- Computation of empty states is going to dropped
  (PW at gamma can be used to compute empty states as well,
   and it can restart from CP wavefunctions )
  Now cp.x stops with an error inviting the user to use pw.x instead.
  For the time being the empty states module is kept in the repository.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5957 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
ccavazzoni 2009-09-19 17:25:32 +00:00
parent 190839d0c6
commit 258eb13bd8
1 changed files with 8 additions and 0 deletions
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8
Modules/read_namelists.f90
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@ -1479,6 +1479,9 @@ MODULE read_namelists_module
CALL errore( sub_name, ' fnosee less or equal 0 ',1) CALL errore( sub_name, ' fnosee less or equal 0 ',1)
IF( ekincw <= 0.0_DP ) & IF( ekincw <= 0.0_DP ) &
CALL errore( sub_name, ' ekincw less or equal 0 ',1) CALL errore( sub_name, ' ekincw less or equal 0 ',1)
IF( empty_states_nbnd /= 0 ) &
CALL errore( sub_name, &
& ' Empty states no more supported in CP, use PW instead ',1)
IF( empty_states_nbnd < 0 ) & IF( empty_states_nbnd < 0 ) &
CALL errore( sub_name, & CALL errore( sub_name, &
& ' invalid empty_states_nbnd, less than 0 ',1) & ' invalid empty_states_nbnd, less than 0 ',1)
@ -1944,6 +1947,11 @@ MODULE read_namelists_module
CALL control_bcast( ) CALL control_bcast( )
CALL control_checkin( prog ) CALL control_checkin( prog )
! !
IF( TRIM( calculation ) == 'fpmd' .OR. TRIM( calculation ) == 'fpmd-neb' ) THEN
CALL errore( ' read_namelists ', &
& ' fpmd calculation no more supported, use cp instead ', 1 )
END IF
!
! ... fixval changes some default values according to the value ! ... fixval changes some default values according to the value
! ... of "calculation" read in CONTROL namelist ! ... of "calculation" read in CONTROL namelist
! !