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Check on input variable consistency displaced to where it belongs 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7835 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2011-06-05 19:36:23 +00:00
parent 59b91676ae
commit 192b4b2ad1
2 changed files with 11 additions and 28 deletions
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6
PW/dynamics_module.f90
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@ -407,7 +407,7 @@ CONTAINS
SUBROUTINE md_init()
!--------------------------------------------------------------------
!
USE input_parameters, ONLY: tavel, sp_vel, sp_pos, rd_vel
USE input_parameters, ONLY: tavel,rd_vel
IMPLICIT NONE
!
istep = 0
@ -487,10 +487,6 @@ CONTAINS
!
IF ( tavel ) THEN ! initial velocities available from input file
!
IF ( ANY ( sp_pos(:) /= sp_vel(:) ) ) &
CALL errore("md_init","list of species in block ATOMIC_VELOCITIES &
& must be identical to those in ATOMIC_POSITIONS")
!
vel(:,:) = rd_vel(:,:) / alat
!
ELSEIF ( control_temp ) THEN

33
PW/input.f90
View File

@ -1249,46 +1249,28 @@ SUBROUTINE iosys()
CASE( 'makov-payne', 'm-p', 'mp' )
!
do_makov_payne = .true.
! do_comp = .false.
! do_coarse = .false.
! do_mltgrid = .false.
do_comp_mt = .false.
do_comp_esm = .false.
!
CASE( 'dcc' )
!
CALL errore('iosys','density countercharge correction currently disabled',1)
! do_comp = .true.
! do_coarse = .false.
! do_mltgrid = .true.
do_makov_payne = .false.
do_comp_mt = .false.
do_comp_esm = .false.
!
CASE( 'martyna-tuckerman', 'm-t', 'mt' )
!
do_comp_mt = .true.
! do_comp = .false.
! do_coarse = .false.
! do_mltgrid = .false.
do_makov_payne = .false.
do_comp_esm = .false.
!
CASE( 'esm' )
!
do_comp_esm = .true.
! do_comp = .false.
! do_coarse = .false.
! do_mltgrid = .false.
do_comp_mt = .false.
do_makov_payne = .false.
!
CASE( 'none' )
!
do_makov_payne = .false.
! do_comp = .false.
! do_coarse = .false.
! do_mltgrid = .false.
do_comp_mt = .false.
do_comp_esm = .false.
!
@ -1314,6 +1296,8 @@ SUBROUTINE iosys()
!
IF ( tefield ) ALLOCATE( forcefield( 3, nat_ ) )
!
! ... note that read_cards_pw no longer reads cards!
!
CALL read_cards_pw ( psfile, tau_format )
!
! ... set up atomic positions and crystal lattice
@ -1495,7 +1479,7 @@ SUBROUTINE read_cards_pw ( psfile, tau_format )
tapos, rd_pos, atomic_positions, if_pos, &
sp_pos, k_points, xk, wk, nk1, nk2, nk3, &
k1, k2, k3, nkstot, cell_symmetry, rd_ht, &
trd_ht, f_inp, rd_for
trd_ht, f_inp, rd_for, tavel, sp_vel
USE cell_base, ONLY : at, ibrav, symm_type
USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau, atm, extfor
USE start_k, ONLY : nk1_ => nk1, &
@ -1514,7 +1498,6 @@ SUBROUTINE read_cards_pw ( psfile, tau_format )
if_pos_ => if_pos
USE ions_base, ONLY : amass
USE control_flags, ONLY : lfixatom, gamma_only, textfor
USE read_cards_module, ONLY : read_cards
!
IMPLICIT NONE
!
@ -1529,7 +1512,6 @@ SUBROUTINE read_cards_pw ( psfile, tau_format )
!
amass = 0
!
!
IF ( .not. taspc ) &
CALL errore( 'read_cards_pw', 'atomic species info missing', 1 )
IF ( .not. tapos ) &
@ -1559,11 +1541,16 @@ SUBROUTINE read_cards_pw ( psfile, tau_format )
!
ENDDO
!
! ... check for initial velocities read from input file
!
IF ( tavel .AND. ANY ( sp_pos(:) /= sp_vel(:) ) ) &
CALL errore("cards","list of species in block ATOMIC_VELOCITIES &
& must be identical to those in ATOMIC_POSITIONS")
!
! ... calculate fixatom
!
fixatom = 0
!
IF ( any( if_pos(:,1:nat) == 0 ) ) lfixatom = .true.
lfixatom = any( if_pos(:,1:nat) == 0 )
!
DO ia = 1, nat
!