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Fixed some bugs in the implementation of velocities from input. 

C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1864 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
sbraccia 2005-05-16 19:00:07 +00:00
parent 8949481005
commit 7e7dd4b365
4 changed files with 38 additions and 45 deletions
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8
CPV/ions_positions.f90
View File

@ -23,11 +23,10 @@ MODULE ions_positions
CONTAINS
!
!--------------------------------------------------------------------------
SUBROUTINE ions_hmove( taus, tausm, vels, &
iforce, pmass, fion, ainv, delt, na, nsp )
SUBROUTINE ions_hmove( taus, tausm, iforce, pmass, fion, ainv, delt, na, nsp )
!--------------------------------------------------------------------------
!
REAL(KIND=dbl), INTENT(IN) :: tausm(:,:), vels(:,:), pmass(:), fion(:,:)
REAL(KIND=dbl), INTENT(IN) :: tausm(:,:), pmass(:), fion(:,:)
INTEGER, INTENT(IN) :: iforce(:,:)
REAL(KIND=dbl), INTENT(IN) :: ainv(3,3), delt
REAL(KIND=dbl), INTENT(OUT) :: taus(:,:)
@ -56,8 +55,7 @@ MODULE ions_positions
!
END DO
!
taus(:,isa) = tausm(:,isa) + &
delt * vels(:,isa) + iforce(:,isa) * fac * fions(:)
taus(:,isa) = tausm(:,isa) + iforce(:,isa) * fac * fions(:)
!
END DO

7
CPV/restart_sub.f90
View File

@ -265,14 +265,11 @@ MODULE from_restart_module
!
CALL r_to_s( vel, vels, na, nsp, h )
!
CALL ions_hmove( taus, tausm, vels, iforce, &
pmass, fion, ainv, delt, na, nsp )
taus(:,:) = tausm(:,:) + delt * vels(:,:)
!
ELSE
!
vels = 0.D0
!
CALL ions_hmove( taus, tausm, vels, iforce, &
CALL ions_hmove( taus, tausm, iforce, &
pmass, fion, ainv, delt, na, nsp )
!
END IF

30
Modules/read_cards.f90
View File

@ -159,13 +159,13 @@ MODULE read_cards_module
!
CALL card_setnfi( input_line )
IF ( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
WRITE( stdout,'(A)') 'Warning: card '//trim(input_line)//' ignored'
WRITE( stdout,'(A)') 'Warning: card '//TRIM(input_line)//' ignored'
!
ELSE IF ( TRIM(card) == 'OPTICAL' ) THEN
!
CALL card_optical( input_line )
IF ( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
WRITE( stdout,'(A)') 'Warning: card '//trim(input_line)//' ignored'
WRITE( stdout,'(A)') 'Warning: card '//TRIM(input_line)//' ignored'
!
ELSE IF ( TRIM(card) == 'CONSTRAINTS' ) THEN
!
@ -175,43 +175,41 @@ MODULE read_cards_module
!
CALL card_vhmean( input_line )
IF ( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
WRITE( stdout,'(A)') 'Warning: card '//trim(input_line)//' ignored'
WRITE( stdout,'(A)') 'Warning: card '//TRIM(input_line)//' ignored'
!
ELSE IF ( TRIM(card) == 'DIPOLE' ) THEN
!
CALL card_dipole( input_line )
IF ( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
WRITE( stdout,'(A)') 'Warning: card '//trim(input_line)//' ignored'
WRITE( stdout,'(A)') 'Warning: card '//TRIM(input_line)//' ignored'
!
ELSE IF ( TRIM(card) == 'ESR' ) THEN
!
CALL card_esr( input_line )
IF ( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
WRITE( stdout,'(A)') 'Warning: card '//trim(input_line)//' ignored'
WRITE( stdout,'(A)') 'Warning: card '//TRIM(input_line)//' ignored'
!
ELSE IF ( TRIM(card) == 'K_POINTS' ) THEN
!
CALL card_kpoints( input_line )
IF ( prog == 'CP' .AND. ionode ) &
WRITE( stdout,'(A)') 'Warning: card '//trim(input_line)//' ignored'
WRITE( stdout,'(A)') 'Warning: card '//TRIM(input_line)//' ignored'
!
ELSE IF ( TRIM(card) == 'NEIGHBOURS' ) THEN
!
CALL card_neighbours( input_line )
IF ( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
WRITE( stdout,'(A)') 'Warning: card '//trim(input_line)//' ignored'
WRITE( stdout,'(A)') 'Warning: card '//TRIM(input_line)//' ignored'
!
ELSE IF ( TRIM(card) == 'OCCUPATIONS' ) THEN
!
CALL card_occupations( input_line )
! IF ( prog == 'PW' .AND. ionode ) &
! WRITE( stdout,'(A)') 'Warning: card '//trim(input_line)//' ignored'
!
ELSE IF ( TRIM(card) == 'PSTAB' ) THEN
!
CALL card_pstab( input_line )
IF ( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
WRITE( stdout,'(A)') 'Warning: card '//trim(input_line)//' ignored'
WRITE( stdout,'(A)') 'Warning: card '//TRIM(input_line)//' ignored'
!
ELSE IF ( TRIM(card) == 'CELL_PARAMETERS' ) THEN
!
@ -221,31 +219,31 @@ MODULE read_cards_module
!
CALL card_turbo( input_line )
IF ( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
WRITE( stdout,'(A)') 'Warning: card '//trim(input_line)//' ignored'
WRITE( stdout,'(A)') 'Warning: card '//TRIM(input_line)//' ignored'
!
ELSE IF ( TRIM(card) == 'ION_VELOCITIES' ) THEN
!
CALL card_ion_velocities( input_line )
IF ( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
WRITE( stdout,'(A)') 'Warning: card '//trim(input_line)//' ignored'
IF ( ( prog == 'PW' ) .AND. ionode ) &
WRITE( stdout,'(A)') 'Warning: card '//TRIM(input_line)//' ignored'
!
ELSE IF ( TRIM(card) == 'KSOUT' ) THEN
!
CALL card_ksout( input_line )
IF ( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
WRITE( stdout,'(a)') 'Warning: card '//trim(input_line)//' ignored'
WRITE( stdout,'(a)') 'Warning: card '//TRIM(input_line)//' ignored'
!
ELSE IF ( TRIM(card) == 'KSOUT_EMPTY' ) THEN
!
CALL card_ksout_empty( input_line )
IF ( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
WRITE( stdout,'(A)') 'Warning: card '//trim(input_line)//' ignored'
WRITE( stdout,'(A)') 'Warning: card '//TRIM(input_line)//' ignored'
!
ELSE IF ( TRIM(card) == 'RHOOUT' ) THEN
!
CALL card_rhoout( input_line )
IF ( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
WRITE( stdout,'(A)') 'Warning: card '//trim(input_line)//' ignored'
WRITE( stdout,'(A)') 'Warning: card '//TRIM(input_line)//' ignored'
!
ELSE IF ( TRIM(card) == 'CLIMBING_IMAGES' ) THEN
!