torsion_geomgrad Subroutine

public subroutine torsion_geomgrad(bds, grad)

Uses

  • proc~~torsion_geomgrad~~UsesGraph proc~torsion_geomgrad torsion_geomgrad module~mod_jacobian_mat mod_jacobian_mat proc~torsion_geomgrad->module~mod_jacobian_mat module~mod_memory mod_memory module~mod_jacobian_mat->module~mod_memory module~mod_io mod_io module~mod_memory->module~mod_io module~mod_constants mod_constants module~mod_memory->module~mod_constants iso_c_binding iso_c_binding module~mod_memory->iso_c_binding module~mod_io->module~mod_constants module~mod_constants->iso_c_binding

Compute torsion potential

Arguments

Type IntentOptional Attributes Name
type(ommp_bonded_type), intent(in) :: bds
real(kind=rp), intent(inout) :: grad(3,bds%top%mm_atoms)

Gradients of bond stretching terms of potential energy

Calls

proc~~torsion_geomgrad~~CallsGraph proc~torsion_geomgrad torsion_geomgrad proc~torsion_angle_jacobian torsion_angle_jacobian proc~torsion_geomgrad->proc~torsion_angle_jacobian proc~cross_product cross_product proc~torsion_angle_jacobian->proc~cross_product proc~versor_der versor_der proc~torsion_angle_jacobian->proc~versor_der proc~vec_skw vec_skw proc~torsion_angle_jacobian->proc~vec_skw

Called by

proc~~torsion_geomgrad~~CalledByGraph proc~torsion_geomgrad torsion_geomgrad proc~link_atom_torsion_geomgrad link_atom_torsion_geomgrad proc~link_atom_torsion_geomgrad->proc~torsion_geomgrad proc~ommp_torsion_geomgrad ommp_torsion_geomgrad proc~ommp_torsion_geomgrad->proc~torsion_geomgrad proc~ommp_torsion_geomgrad->proc~link_atom_torsion_geomgrad proc~ommp_full_bnd_geomgrad ommp_full_bnd_geomgrad proc~ommp_full_bnd_geomgrad->proc~torsion_geomgrad proc~ommp_full_bnd_geomgrad->proc~link_atom_torsion_geomgrad proc~qm_helper_link_atom_geomgrad qm_helper_link_atom_geomgrad proc~qm_helper_link_atom_geomgrad->proc~link_atom_torsion_geomgrad proc~c_ommp_full_bnd_geomgrad C_ommp_full_bnd_geomgrad proc~c_ommp_full_bnd_geomgrad->proc~ommp_full_bnd_geomgrad proc~c_ommp_torsion_geomgrad C_ommp_torsion_geomgrad proc~c_ommp_torsion_geomgrad->proc~ommp_torsion_geomgrad proc~ommp_full_geomgrad ommp_full_geomgrad proc~ommp_full_geomgrad->proc~ommp_full_bnd_geomgrad proc~ommp_qm_helper_link_atom_geomgrad ommp_qm_helper_link_atom_geomgrad proc~ommp_qm_helper_link_atom_geomgrad->proc~qm_helper_link_atom_geomgrad proc~c_ommp_full_geomgrad C_ommp_full_geomgrad proc~c_ommp_full_geomgrad->proc~ommp_full_geomgrad proc~c_ommp_qm_helper_link_atom_geomgrad C_ommp_qm_helper_link_atom_geomgrad proc~c_ommp_qm_helper_link_atom_geomgrad->proc~ommp_qm_helper_link_atom_geomgrad

Contents

Source Code

torsion_geomgrad

Source Code

    subroutine torsion_geomgrad(bds, grad)
        !! Compute torsion potential
        use mod_jacobian_mat, only: torsion_angle_jacobian

        implicit none

        type(ommp_bonded_type), intent(in) :: bds
        ! Bonded potential data structure
        real(rp), intent(inout) :: grad(3,bds%top%mm_atoms)
        !! Gradients of bond stretching terms of potential energy
        real(rp) :: thet, g, J_a(3), J_b(3), J_c(3), J_d(3)
        integer(ip) :: i, j, ia, ib, ic, id
        logical :: sk_a, sk_b, sk_c, sk_d
        
        if(.not. bds%use_torsion) return

        !$omp parallel do default(shared) &
        !$omp private(i,ia,ib,ic,id,sk_a,sk_b,sk_c,sk_d,j,thet,J_a,J_b,J_c,J_d,g)
        do i=1, bds%ntorsion
            ia = bds%torsionat(1,i)
            ib = bds%torsionat(2,i)
            ic = bds%torsionat(3,i)
            id = bds%torsionat(4,i) 

            if(bds%top%use_frozen) then
                sk_a = bds%top%frozen(ia)
                sk_b = bds%top%frozen(ib)
                sk_c = bds%top%frozen(ic)
                sk_d = bds%top%frozen(id)
                if(sk_a .and. sk_b .and. sk_c .and. sk_d) cycle
            else
                sk_a = .false.
                sk_b = .false.
                sk_c = .false.
                sk_d = .false.
            end if

            call torsion_angle_jacobian(bds%top%cmm(:,ia), &
                                        bds%top%cmm(:,ib), &
                                        bds%top%cmm(:,ic), &
                                        bds%top%cmm(:,id), &
                                        thet, J_a, J_b, J_c, J_d)
            
            do j=1, 6
                if(bds%torsn(j,i) < 1) exit
                g = -real(bds%torsn(j,i)) * sin(real(bds%torsn(j,i))* thet &
                                                - bds%torsphase(j,i)) &
                    * bds%torsamp(j,i)
                if(.not. sk_a) then
                    !$omp atomic update
                    grad(1, ia) = grad(1, ia) + J_a(1) * g
                    !$omp atomic update
                    grad(2, ia) = grad(2, ia) + J_a(2) * g
                    !$omp atomic update
                    grad(3, ia) = grad(3, ia) + J_a(3) * g
                end if
                if(.not. sk_b) then
                    !$omp atomic update
                    grad(1, ib) = grad(1, ib) + J_b(1) * g
                    !$omp atomic update
                    grad(2, ib) = grad(2, ib) + J_b(2) * g
                    !$omp atomic update
                    grad(3, ib) = grad(3, ib) + J_b(3) * g
                end if
                if(.not. sk_c) then
                    !$omp atomic update
                    grad(1, ic) = grad(1, ic) + J_c(1) * g
                    !$omp atomic update
                    grad(2, ic) = grad(2, ic) + J_c(2) * g
                    !$omp atomic update
                    grad(3, ic) = grad(3, ic) + J_c(3) * g
                end if
                if(.not. sk_d) then
                    !$omp atomic update
                    grad(1, id) = grad(1, id) + J_d(1) * g
                    !$omp atomic update
                    grad(2, id) = grad(2, id) + J_d(2) * g
                    !$omp atomic update
                    grad(3, id) = grad(3, id) + J_d(3) * g
                end if
            end do
        end do

    end subroutine torsion_geomgrad