Store in module memory the data describing a new torsion-torsion map
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
type(ommp_bonded_type), | intent(inout) | :: | bds | |||
integer(kind=ip), | intent(in) | :: | d1 |
Dimensions of the new map to be saved |
||
integer(kind=ip), | intent(in) | :: | d2 |
Dimensions of the new map to be saved |
||
real(kind=rp), | intent(in) | :: | ang1(:) |
Value of torsion1 for the new map |
||
real(kind=rp), | intent(in) | :: | ang2(:) |
Value of torsion2 for the new map |
||
real(kind=rp), | intent(in) | :: | v(:) |
Value of potential for the new map |
subroutine tortor_newmap(bds, d1, d2, ang1, ang2, v)
!! Store in module memory the data describing a new torsion-torsion
!! map
use mod_memory, only: mallocate, mfree
use mod_utils, only: cyclic_spline
implicit none
type(ommp_bonded_type), intent(inout) :: bds
! Bonded potential data structure
integer(ip), intent(in) :: d1, d2
!! Dimensions of the new map to be saved
real(rp), intent(in) :: ang1(:)
!! Value of torsion1 for the new map
real(rp), intent(in) :: ang2(:)
!! Value of torsion2 for the new map
real(rp), intent(in) :: v(:)
!! Value of potential for the new map
integer :: i, j, ii
real(rp), allocatable, dimension(:) :: a, b, c, d, dx, dy, dxy, tmpx, tmpy
real(rp), allocatable :: rtmp(:)
integer(ip), allocatable :: itmp(:,:)
integer(ip) :: n_data, n_map
if(allocated(bds%ttmap_ang1)) then
! Reallocate the arrays to make space for the new data
n_data = size(bds%ttmap_ang1)
call mallocate('torstors_newmap [rtmp]', n_data, rtmp)
rtmp = bds%ttmap_ang1
call mfree('torstors_newmap [ttmap_ang1]', bds%ttmap_ang1)
call mallocate('torstors_newmap [ttmap_ang1]', &
n_data+d1*d2, bds%ttmap_ang1)
bds%ttmap_ang1(:n_data) = rtmp
rtmp = bds%ttmap_ang2
call mfree('torstors_newmap [ttmap_ang2]', bds%ttmap_ang2)
call mallocate('torstors_newmap [ttmap_ang2]', &
n_data+d1*d2, bds%ttmap_ang2)
bds%ttmap_ang2(:n_data) = rtmp
call mfree('torstors_newmap [rtmp]', rtmp)
n_data = size(bds%ttmap_v)
call mallocate('torstors_newmap [rtmp]', n_data, rtmp)
rtmp = bds%ttmap_v
call mfree('torstors_newmap [ttmap_v]', bds%ttmap_v)
call mallocate('torstors_newmap [ttmap_v]', &
n_data+d1*d2, bds%ttmap_v)
bds%ttmap_v(:n_data) = rtmp
rtmp = bds%ttmap_vx
call mfree('torstors_newmap [ttmap_vx]', bds%ttmap_vx)
call mallocate('torstors_newmap [ttmap_vx]', &
n_data+d1*d2, bds%ttmap_vx)
bds%ttmap_vx(:n_data) = rtmp
rtmp = bds%ttmap_vy
call mfree('torstors_newmap [ttmap_vy]', bds%ttmap_vy)
call mallocate('torstors_newmap [ttmap_vy]', &
n_data+d1*d2, bds%ttmap_vy)
bds%ttmap_vy(:n_data) = rtmp
rtmp = bds%ttmap_vxy
call mfree('torstors_newmap [ttmap_vxy]', bds%ttmap_vxy)
call mallocate('torstors_newmap [ttmap_vxy]', &
n_data+d1*d2, bds%ttmap_vxy)
bds%ttmap_vxy(:n_data) = rtmp
call mfree('torstors_newmap [rtmp]', rtmp)
n_map = size(bds%ttmap_shape, 2)
call mallocate('torstors_newmap [itmp]', 2_ip, n_map, itmp)
itmp = bds%ttmap_shape
call mfree('torstors_newmap [ttmap_shape]', bds%ttmap_shape)
call mallocate('torstors_newmap [ttmap_shape]', &
2_ip, n_map+1, bds%ttmap_shape)
bds%ttmap_shape(:,:n_map) = itmp
call mfree('torstors_newmap [itmp]', itmp)
else
! First allocation, n_data and n_map are just set for consistency
n_data = 0
n_map = 0
call mallocate('torstors_newmap [ttmap_ang1]', d1*d2, bds%ttmap_ang1)
call mallocate('torstors_newmap [ttmap_ang2]', d1*d2, bds%ttmap_ang2)
call mallocate('torstors_newmap [ttmap_v]', d1*d2, bds%ttmap_v)
call mallocate('torstors_newmap [ttmap_vx]', d1*d2, bds%ttmap_vx)
call mallocate('torstors_newmap [ttmap_vy]', d1*d2, bds%ttmap_vy)
call mallocate('torstors_newmap [ttmap_vxy]', d1*d2, bds%ttmap_vxy)
call mallocate('torstors_newmap [ttmap_shape]', 2_ip, 1_ip, bds%ttmap_shape)
end if
call mallocate('tortor_newmap [a]', max(d1,d2), a)
call mallocate('tortor_newmap [b]', max(d1,d2), b)
call mallocate('tortor_newmap [c]', max(d1,d2), c)
call mallocate('tortor_newmap [d]', max(d1,d2), d)
call mallocate('tortor_newmap [dx]', d1*d2, dx)
call mallocate('tortor_newmap [dy]', d1*d2, dy)
call mallocate('tortor_newmap [dxy]', d1*d2, dxy)
! This part of the code computes df/dx, df/dy and d^2f/dxdy on the grid.
! Since we are basically interpolating on a sphere, we extract the
! coordinate on a meridian, we interpolate it with a cubic spline, and
! finally we compute the derivative of this curve at the grid intersection
! The same is done in the second direction.
! To compute the mixed derivative we apply the same procedure but using
! the derivative data (basically we apply the procedure used to compute
! df/dx but using df/dy data instead of actual f values.
do i=1, d2
call cyclic_spline(d1, ang1((i-1)*d1+1:i*d1), v((i-1)*d1+1:i*d1), &
a(1:d1), b(1:d1), c(1:d1), d(1:d1))
dx((i-1)*d1+1:i*d1) = b(1:d1)
end do
! df/dy since in this direction data are not contiguous, wa allocate
! temporary arrays
call mallocate('tortor_newmap [tmpx]', d2, tmpx)
call mallocate('tortor_newmap [tmpy]', d2, tmpy)
do i=1, d1
ii = 1
do j=i, (d2-1)*d1+i, d2
tmpx(ii) = ang2(j)
tmpy(ii) = v(j)
ii = ii + 1
end do
call cyclic_spline(d2, tmpx, tmpy, &
a(1:d2), b(1:d2), c(1:d2), d(1:d2))
ii = 1
do j=i, (d2-1)*d1+i, d2
dy(j) = b(ii)
ii = ii + 1
end do
end do
! d^2f/dxdy in this case we use df/dx procedure to exploit data contiguity.
do i=1, d2
call cyclic_spline(d1, ang1((i-1)*d1+1:i*d1), dy((i-1)*d1+1:i*d1), &
a(1:d1), b(1:d1), c(1:d1), d(1:d1))
dxy((i-1)*d1+1:i*d1) = b(1:d1)
end do
call mfree('tortor_newmap [tmpx]', tmpx)
call mfree('tortor_newmap [tmpy]', tmpy)
bds%ttmap_ang1(n_data+1:) = ang1
bds%ttmap_ang2(n_data+1:) = ang2
bds%ttmap_shape(1,n_map+1) = d1
bds%ttmap_shape(2,n_map+1) = d2
bds%ttmap_v(n_data+1:) = v
bds%ttmap_vx(n_data+1:) = dx
bds%ttmap_vy(n_data+1:) = dy
bds%ttmap_vxy(n_data+1:) = dxy
call mfree('tortor_newmap [a]', a)
call mfree('tortor_newmap [b]', b)
call mfree('tortor_newmap [c]', c)
call mfree('tortor_newmap [d]', d)
call mfree('tortor_newmap [dx]', dx)
call mfree('tortor_newmap [dy]', dy)
call mfree('tortor_newmap [dxy]', dxy)
end subroutine tortor_newmap