mirror of https://gitlab.com/QEF/q-e.git
Some "cosmetic" modifications to string method dynamics.
C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1209 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
sbraccia
parent
4f42fdc639
commit
5c7e567708
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@ -150,7 +150,7 @@ MODULE path_base
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!
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! ... mode dependent time step
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!
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FORALL( mode = 1 : ( Nft - 1 ) )
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FORALL( mode = 1 : num_of_modes )
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!
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ds_(mode) = ds
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!
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@ -586,7 +586,7 @@ MODULE path_base
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SUBROUTINE compute_fourier_sin_and_cos()
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!------------------------------------------------------------------------
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!
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USE path_variables, ONLY : Nft, ft_sin, ft_cos
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USE path_variables, ONLY : Nft, num_of_modes, ft_sin, ft_cos
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!
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IMPLICIT NONE
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!
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@ -598,7 +598,7 @@ MODULE path_base
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!
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DO j = 0, Nft
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!
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DO n = 1, ( Nft - 1 )
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DO n = 1, num_of_modes
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!
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x = pi_over_Nft * REAL( n * j )
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!
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@ -618,7 +618,7 @@ MODULE path_base
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!-----------------------------------------------------------------------
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!
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USE path_variables, ONLY : dim, path_length, pos, ft_pos, &
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num_of_images, num_of_modes, Nft_smooth
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num_of_images, num_of_modes, Nft, Nft_smooth
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USE basic_algebra_routines
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!
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IMPLICIT NONE
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@ -638,12 +638,11 @@ MODULE path_base
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!
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r_h(:) = pos(:,1)
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!
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DO i = 1, ( num_of_images - 1 )
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DO i = 1, Nft
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!
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DO j = 0, ( Nft_smooth - 1 )
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!
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x = REAL( Nft_smooth * ( i - 1 ) + j ) / &
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REAL( Nft_smooth * ( num_of_images - 1 ) )
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x = REAL( Nft_smooth * ( i - 1 ) + j ) / REAL( Nft_smooth * Nft )
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!
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r_n(:) = pos(:,1) + x * delta_pos(:)
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!
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@ -678,13 +677,13 @@ MODULE path_base
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!-----------------------------------------------------------------------
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!
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USE path_variables, ONLY : num_of_images, num_of_modes, path_length, &
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dim, pos, ft_pos, pos_star, Nft_smooth
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dim, pos, ft_pos, pos_star, Nft, Nft_smooth
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USE basic_algebra_routines
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!
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IMPLICIT NONE
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!
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INTEGER :: i, j, n, image
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REAL (KIND=DP) :: x, ds
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REAL (KIND=DP) :: x, arc_length, scale
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REAL (KIND=DP), ALLOCATABLE :: r_h(:), r_n(:), delta_pos(:)
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!
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!
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@ -696,16 +695,17 @@ MODULE path_base
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!
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delta_pos(:) = ( pos(:,num_of_images) - pos(:,1) )
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!
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ds = 0.D0
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arc_length = 0.D0
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!
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scale = path_length / REAL( Nft )
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!
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r_h(:) = pos(:,1)
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!
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DO i = 1, ( num_of_images - 1 )
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DO i = 1, Nft
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!
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DO j = 0, ( Nft_smooth - 1 )
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!
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x = REAL( Nft_smooth * ( i - 1 ) + j ) / &
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REAL( Nft_smooth * ( num_of_images - 1 ) )
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x = REAL( Nft_smooth * ( i - 1 ) + j ) / REAL( Nft_smooth * Nft )
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!
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r_n(:) = pos(:,1) + x * delta_pos(:)
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!
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@ -715,9 +715,9 @@ MODULE path_base
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!
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END DO
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!
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ds = ds + norm( r_n - r_h )
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arc_length = arc_length + norm( r_n - r_h )
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!
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IF ( ds > image * path_length / ( num_of_images - 1 ) ) THEN
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IF ( arc_length > REAL( image ) * scale ) THEN
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!
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image = image + 1
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!
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@ -1067,6 +1067,87 @@ MODULE path_base
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!
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END FUNCTION path_tangent
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!
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!-----------------------------------------------------------------------
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SUBROUTINE find_saddle()
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!-----------------------------------------------------------------------
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!
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! ... the transition state configuration and the forward activation
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! ... energy are computed here
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!
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USE control_flags, ONLY : lneb, lsmd
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USE path_variables, ONLY : dim, num_of_images, num_of_modes, Nft, &
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Nft_smooth, pes, ft_pes, pos, ft_pos, &
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activation_energy, Emax_index
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USE path_io_routines, ONLY : write_ts_config
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!
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IMPLICIT NONE
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!
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INTEGER :: i, j, n
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REAL (KIND=DP) :: E, delta_E, x, x_ts
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REAL (KIND=DP), ALLOCATABLE :: pos_ts(:)
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!
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!
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IF ( lneb ) THEN
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!
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activation_energy = ( pes(Emax_index) - pes(1) ) * au
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!
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ELSE IF ( lsmd ) THEN
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!
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ALLOCATE( pos_ts( dim ) )
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!
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delta_E = pes(num_of_images) - pes(1)
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!
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activation_energy = 0.D0
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!
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x_ts = 0.D0
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!
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DO i = 1, Nft
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!
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DO j = 0, ( Nft_smooth - 1 )
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!
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x = REAL( Nft_smooth * ( i - 1 ) + j ) / REAL( Nft_smooth * Nft )
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!
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E = x * delta_E
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!
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DO n = 1, num_of_modes
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!
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E = E + ft_pes(n) * SIN( REAL( n ) * pi * x )
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!
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END DO
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!
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E = E * au
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!
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IF ( E > activation_energy ) THEN
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!
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activation_energy = E
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!
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x_ts = x
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!
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END IF
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!
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END DO
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!
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END DO
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!
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pos_ts(:) = pos(:,1) + &
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x_ts * ( pos(:,num_of_images) - pos(:,1) )
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!
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DO n = 1, num_of_modes
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!
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pos_ts(:) = pos_ts(:) + ft_pos(:,n) * SIN( REAL( n ) * pi * x_ts )
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!
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END DO
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!
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CALL write_ts_config( pos_ts )
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!
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DEALLOCATE( pos_ts )
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!
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END IF
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!
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RETURN
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!
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END SUBROUTINE find_saddle
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!
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!------------------------------------------------------------------------
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SUBROUTINE born_oppenheimer_pes( stat )
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!------------------------------------------------------------------------
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@ -1233,6 +1314,11 @@ MODULE path_base
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!
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END IF
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!
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! ... the transition state configuration and the forward activation
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! ... energy are computed here
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!
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CALL find_saddle()
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!
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! ... the error is computed here
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!
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CALL compute_error( err_max )
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@ -1246,8 +1332,7 @@ MODULE path_base
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!
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END IF
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!
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! ... information is written on the files ( activation energy is
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! ... computed in this routine )
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! ... information is written on the files
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!
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CALL write_dat_files()
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!
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@ -23,7 +23,8 @@ MODULE path_io_routines
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PRIVATE
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!
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PUBLIC :: io_path_start, io_path_stop
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PUBLIC :: read_restart, write_restart, write_dat_files, write_output
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PUBLIC :: read_restart
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PUBLIC :: write_restart, write_dat_files, write_output, write_ts_config
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!
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CONTAINS
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!
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@ -735,7 +736,7 @@ MODULE path_io_routines
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USE path_variables, ONLY : pos, grad_pes, pes, num_of_images, &
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activation_energy, path_length, react_coord
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USE path_variables, ONLY : tangent, dim, Emax_index, error
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USE path_variables, ONLY : Nft, Nft_smooth, ft_pes
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USE path_variables, ONLY : num_of_modes, Nft, Nft_smooth, ft_pes
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USE io_files, ONLY : iundat, iunint, iunxyz, iunaxsf, &
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dat_file, int_file, xyz_file, axsf_file
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USE io_global, ONLY : meta_ionode
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@ -776,10 +777,6 @@ MODULE path_io_routines
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ALLOCATE( d( num_of_images - 1 ) )
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ALLOCATE( F( num_of_images ) )
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!
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! ... the forward activation energy is computed here
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!
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activation_energy = ( pes(Emax_index) - pes(1) ) * au
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!
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F = 0.D0
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!
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DO image = 2, ( num_of_images - 1 )
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@ -861,10 +858,6 @@ MODULE path_io_routines
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!
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END DO
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!
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! ... the forward activation energy is computed here
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!
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activation_energy = 0.D0
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!
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delta_E = pes(num_of_images) - pes(1)
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!
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DO i = 1, ( num_of_images - 1 )
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@ -876,7 +869,7 @@ MODULE path_io_routines
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!
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E = x * delta_E
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!
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DO n = 1, ( Nft - 1 )
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DO n = 1, num_of_modes
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!
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E = E + ft_pes(n) * SIN( REAL( n ) * pi * x )
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!
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@ -1049,4 +1042,32 @@ MODULE path_io_routines
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!
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END SUBROUTINE write_output
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!
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!-----------------------------------------------------------------------
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SUBROUTINE write_ts_config( pos_ts )
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!-----------------------------------------------------------------------
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!
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USE io_files, ONLY : iunpath
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USE path_variables, ONLY : dim
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USE ions_base, ONLY : nat, ityp, atm
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!
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IMPLICIT NONE
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!
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REAL (KIND=DP), INTENT(IN) :: pos_ts(3,nat)
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!
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INTEGER :: na
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!
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!
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WRITE( iunpath, '(/,5X,"transition-state coordinates (bohr)",/)' )
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!
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DO na = 1, nat
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!
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WRITE( iunpath,'(A3,3X,3F14.9)') &
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atm(ityp(na)), pos_ts(:,na)
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!
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END DO
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!
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RETURN
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!
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END SUBROUTINE write_ts_config
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!
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END MODULE path_io_routines
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