Initialize torsion-torsion correction potential arrays
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
type(ommp_bonded_type), | intent(inout) | :: | bds | |||
integer(kind=ip) | :: | n |
Number of torsion-torsion 'map' functions in the potential energy of the system |
subroutine tortor_init(bds, n)
!! Initialize torsion-torsion correction potential arrays
use mod_memory, only: mallocate
implicit none
type(ommp_bonded_type), intent(inout) :: bds
! Bonded potential data structure
integer(ip) :: n
!! Number of torsion-torsion 'map' functions in the potential
!! energy of the system
if( n < 1 ) return
bds%use_tortor = .true.
call mallocate('torsion_init [tortorprm]', n, bds%tortorprm )
call mallocate('torsion_init [tortorat]', 5_ip, n, bds%tortorat)
bds%ntortor = n
end subroutine tortor_init