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fist_intra_force.F
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fist_intra_force.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \par History
!> Torsions added (DG) 05-Dec-2000
!> Variable names changed (DG) 05-Dec-2000
!> \author CJM
! **************************************************************************************************
MODULE fist_intra_force
USE atprop_types, ONLY: atprop_type
USE cell_types, ONLY: cell_type,&
pbc
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_type
USE distribution_1d_types, ONLY: distribution_1d_type
USE kinds, ONLY: dp
USE mol_force, ONLY: force_bends,&
force_bonds,&
force_imp_torsions,&
force_opbends,&
force_torsions,&
get_pv_bend,&
get_pv_bond,&
get_pv_torsion
USE molecule_kind_types, ONLY: &
bend_type, bond_type, get_molecule_kind, impr_type, molecule_kind_type, opbend_type, &
shell_type, torsion_type, ub_type
USE molecule_types, ONLY: get_molecule,&
molecule_type
USE particle_types, ONLY: particle_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'fist_intra_force'
PUBLIC :: force_intra_control
CONTAINS
! **************************************************************************************************
!> \brief Computes the the intramolecular energies, forces, and pressure tensors
!> \param molecule_set ...
!> \param molecule_kind_set ...
!> \param local_molecules ...
!> \param particle_set ...
!> \param shell_particle_set ...
!> \param core_particle_set ...
!> \param pot_bond ...
!> \param pot_bend ...
!> \param pot_urey_bradley ...
!> \param pot_torsion ...
!> \param pot_imp_torsion ...
!> \param pot_opbend ...
!> \param pot_shell ...
!> \param pv_bond ...
!> \param pv_bend ...
!> \param pv_urey_bradley ...
!> \param pv_torsion ...
!> \param pv_imp_torsion ...
!> \param pv_opbend ...
!> \param f_bond ...
!> \param f_bend ...
!> \param f_torsion ...
!> \param f_ub ...
!> \param f_imptor ...
!> \param f_opbend ...
!> \param cell ...
!> \param use_virial ...
!> \param atprop_env ...
!> \par History
!> none
!> \author CJM
! **************************************************************************************************
SUBROUTINE force_intra_control(molecule_set, molecule_kind_set, &
local_molecules, particle_set, shell_particle_set, core_particle_set, &
pot_bond, pot_bend, pot_urey_bradley, pot_torsion, pot_imp_torsion, &
pot_opbend, pot_shell, pv_bond, pv_bend, pv_urey_bradley, pv_torsion, &
pv_imp_torsion, pv_opbend, f_bond, f_bend, f_torsion, f_ub, &
f_imptor, f_opbend, cell, use_virial, atprop_env)
TYPE(molecule_type), POINTER :: molecule_set(:)
TYPE(molecule_kind_type), POINTER :: molecule_kind_set(:)
TYPE(distribution_1d_type), POINTER :: local_molecules
TYPE(particle_type), POINTER :: particle_set(:), shell_particle_set(:), &
core_particle_set(:)
REAL(KIND=dp), INTENT(INOUT) :: pot_bond, pot_bend, pot_urey_bradley, &
pot_torsion, pot_imp_torsion, &
pot_opbend, pot_shell
REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: pv_bond, pv_bend, pv_urey_bradley, &
pv_torsion, pv_imp_torsion, pv_opbend
REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT), &
OPTIONAL :: f_bond, f_bend, f_torsion, f_ub, &
f_imptor, f_opbend
TYPE(cell_type), POINTER :: cell
LOGICAL, INTENT(IN) :: use_virial
TYPE(atprop_type), POINTER :: atprop_env
CHARACTER(len=*), PARAMETER :: routineN = 'force_intra_control'
INTEGER :: first_atom, handle, i, ibend, ibond, ikind, imol, imul, index_a, index_b, &
index_c, index_d, iopbend, ishell, itorsion, nbends, nbonds, nimptors, nkind, &
nmol_per_kind, nopbends, nshell, ntorsions, nub
LOGICAL :: atener
REAL(KIND=dp) :: d12, d32, dist, dist1, dist2, energy, &
fscalar, id12, id32, is32, ism, isn, &
k2_spring, k4_spring, r2, s32, sm, sn, &
theta
REAL(KIND=dp), DIMENSION(3) :: b12, b32, g1, g2, g3, gt1, gt2, gt3, &
gt4, k1, k2, k3, k4, rij, t12, t32, &
t34, t41, t42, t43, tm, tn
REAL(KIND=dp), DIMENSION(:), POINTER :: ener_a
TYPE(bend_type), POINTER :: bend_list(:)
TYPE(bond_type), POINTER :: bond_list(:)
TYPE(cp_logger_type), POINTER :: logger
TYPE(impr_type), POINTER :: impr_list(:)
TYPE(molecule_kind_type), POINTER :: molecule_kind
TYPE(molecule_type), POINTER :: molecule
TYPE(opbend_type), POINTER :: opbend_list(:)
TYPE(shell_type), POINTER :: shell_list(:)
TYPE(torsion_type), POINTER :: torsion_list(:)
TYPE(ub_type), POINTER :: ub_list(:)
CALL timeset(routineN, handle)
NULLIFY (logger)
logger => cp_get_default_logger()
IF (PRESENT(f_bond)) f_bond = 0.0_dp
IF (PRESENT(f_bend)) f_bend = 0.0_dp
IF (PRESENT(f_torsion)) f_torsion = 0.0_dp
IF (PRESENT(f_imptor)) f_imptor = 0.0_dp
IF (PRESENT(f_ub)) f_ub = 0.0_dp
pot_bond = 0.0_dp
pot_bend = 0.0_dp
pot_urey_bradley = 0.0_dp
pot_torsion = 0.0_dp
pot_imp_torsion = 0.0_dp
pot_opbend = 0.0_dp
pot_shell = 0.0_dp
atener = atprop_env%energy
IF (atener) ener_a => atprop_env%atener
nkind = SIZE(molecule_kind_set)
MOL: DO ikind = 1, nkind
nmol_per_kind = local_molecules%n_el(ikind)
DO imol = 1, nmol_per_kind
i = local_molecules%list(ikind)%array(imol)
molecule => molecule_set(i)
molecule_kind => molecule%molecule_kind
CALL get_molecule_kind(molecule_kind, nbend=nbends, nbond=nbonds, &
nimpr=nimptors, nub=nub, ntorsion=ntorsions, &
nopbend=nopbends, nshell=nshell, &
bond_list=bond_list, ub_list=ub_list, &
bend_list=bend_list, torsion_list=torsion_list, &
impr_list=impr_list, opbend_list=opbend_list, &
shell_list=shell_list)
CALL get_molecule(molecule, first_atom=first_atom)
BOND: DO ibond = 1, nbonds
index_a = bond_list(ibond)%a + first_atom - 1
index_b = bond_list(ibond)%b + first_atom - 1
rij = particle_set(index_a)%r - particle_set(index_b)%r
rij = pbc(rij, cell)
CALL force_bonds(bond_list(ibond)%bond_kind%id_type, rij, &
bond_list(ibond)%bond_kind%r0, &
bond_list(ibond)%bond_kind%k, &
bond_list(ibond)%bond_kind%cs, &
energy, fscalar)
pot_bond = pot_bond + energy
IF (atener) THEN
ener_a(index_a) = ener_a(index_a) + 0.5_dp*energy
ener_a(index_b) = ener_a(index_b) + 0.5_dp*energy
END IF
particle_set(index_a)%f(1) = particle_set(index_a)%f(1) - rij(1)*fscalar
particle_set(index_a)%f(2) = particle_set(index_a)%f(2) - rij(2)*fscalar
particle_set(index_a)%f(3) = particle_set(index_a)%f(3) - rij(3)*fscalar
particle_set(index_b)%f(1) = particle_set(index_b)%f(1) + rij(1)*fscalar
particle_set(index_b)%f(2) = particle_set(index_b)%f(2) + rij(2)*fscalar
particle_set(index_b)%f(3) = particle_set(index_b)%f(3) + rij(3)*fscalar
! computing the pressure tensor
k2 = -rij*fscalar
IF (use_virial) CALL get_pv_bond(k2, rij, pv_bond)
! the contribution from the bonds. ONLY FOR DEBUG
IF (PRESENT(f_bond)) THEN
f_bond(1, index_a) = f_bond(1, index_a) - rij(1)*fscalar
f_bond(2, index_a) = f_bond(2, index_a) - rij(2)*fscalar
f_bond(3, index_a) = f_bond(3, index_a) - rij(3)*fscalar
f_bond(1, index_b) = f_bond(1, index_b) + rij(1)*fscalar
f_bond(2, index_b) = f_bond(2, index_b) + rij(2)*fscalar
f_bond(3, index_b) = f_bond(3, index_b) + rij(3)*fscalar
END IF
END DO BOND
SHELL: DO ishell = 1, nshell
index_a = shell_list(ishell)%a + first_atom - 1
index_b = particle_set(index_a)%shell_index
rij = core_particle_set(index_b)%r - shell_particle_set(index_b)%r
rij = pbc(rij, cell)
k2_spring = shell_list(ishell)%shell_kind%k2_spring
k4_spring = shell_list(ishell)%shell_kind%k4_spring
r2 = DOT_PRODUCT(rij, rij)
energy = 0.5_dp*(k2_spring + k4_spring*r2/12.0_dp)*r2
fscalar = k2_spring + k4_spring*r2/6.0_dp
pot_shell = pot_shell + energy
IF (atener) THEN
ener_a(index_a) = ener_a(index_a) + energy
END IF
core_particle_set(index_b)%f(1) = core_particle_set(index_b)%f(1) - rij(1)*fscalar
core_particle_set(index_b)%f(2) = core_particle_set(index_b)%f(2) - rij(2)*fscalar
core_particle_set(index_b)%f(3) = core_particle_set(index_b)%f(3) - rij(3)*fscalar
shell_particle_set(index_b)%f(1) = shell_particle_set(index_b)%f(1) + rij(1)*fscalar
shell_particle_set(index_b)%f(2) = shell_particle_set(index_b)%f(2) + rij(2)*fscalar
shell_particle_set(index_b)%f(3) = shell_particle_set(index_b)%f(3) + rij(3)*fscalar
! Compute the pressure tensor, if requested
IF (use_virial) THEN
k1 = -rij*fscalar
CALL get_pv_bond(k1, rij, pv_bond)
END IF
END DO SHELL
UREY_BRADLEY: DO ibend = 1, nub
index_a = ub_list(ibend)%a + first_atom - 1
index_b = ub_list(ibend)%c + first_atom - 1
rij = particle_set(index_a)%r - particle_set(index_b)%r
rij = pbc(rij, cell)
CALL force_bonds(ub_list(ibend)%ub_kind%id_type, rij, &
ub_list(ibend)%ub_kind%r0, &
ub_list(ibend)%ub_kind%k, 0.0_dp, energy, fscalar)
pot_urey_bradley = pot_urey_bradley + energy
IF (atener) THEN
ener_a(index_a) = ener_a(index_a) + 0.5_dp*energy
ener_a(index_b) = ener_a(index_b) + 0.5_dp*energy
END IF
particle_set(index_a)%f(1) = particle_set(index_a)%f(1) - rij(1)*fscalar
particle_set(index_a)%f(2) = particle_set(index_a)%f(2) - rij(2)*fscalar
particle_set(index_a)%f(3) = particle_set(index_a)%f(3) - rij(3)*fscalar
particle_set(index_b)%f(1) = particle_set(index_b)%f(1) + rij(1)*fscalar
particle_set(index_b)%f(2) = particle_set(index_b)%f(2) + rij(2)*fscalar
particle_set(index_b)%f(3) = particle_set(index_b)%f(3) + rij(3)*fscalar
! computing the pressure tensor
k2 = -rij*fscalar
IF (use_virial) CALL get_pv_bond(k2, rij, pv_urey_bradley)
! the contribution from the ub. ONLY FOR DEBUG
IF (PRESENT(f_ub)) THEN
f_ub(:, index_a) = f_ub(:, index_a) - rij*fscalar
f_ub(:, index_b) = f_ub(:, index_b) + rij*fscalar
END IF
END DO UREY_BRADLEY
BEND: DO ibend = 1, nbends
index_a = bend_list(ibend)%a + first_atom - 1
index_b = bend_list(ibend)%b + first_atom - 1
index_c = bend_list(ibend)%c + first_atom - 1
b12 = particle_set(index_a)%r - particle_set(index_b)%r
b32 = particle_set(index_c)%r - particle_set(index_b)%r
b12 = pbc(b12, cell)
b32 = pbc(b32, cell)
d12 = SQRT(DOT_PRODUCT(b12, b12))
id12 = 1.0_dp/d12
d32 = SQRT(DOT_PRODUCT(b32, b32))
id32 = 1.0_dp/d32
dist = DOT_PRODUCT(b12, b32)
theta = (dist*id12*id32)
IF (theta < -1.0_dp) theta = -1.0_dp
IF (theta > +1.0_dp) theta = +1.0_dp
theta = ACOS(theta)
CALL force_bends(bend_list(ibend)%bend_kind%id_type, &
b12, b32, d12, d32, id12, id32, dist, theta, &
bend_list(ibend)%bend_kind%theta0, &
bend_list(ibend)%bend_kind%k, &
bend_list(ibend)%bend_kind%cb, &
bend_list(ibend)%bend_kind%r012, &
bend_list(ibend)%bend_kind%r032, &
bend_list(ibend)%bend_kind%kbs12, &
bend_list(ibend)%bend_kind%kbs32, &
bend_list(ibend)%bend_kind%kss, &
bend_list(ibend)%bend_kind%legendre, &
g1, g2, g3, energy, fscalar)
pot_bend = pot_bend + energy
IF (atener) THEN
ener_a(index_a) = ener_a(index_a) + energy/3._dp
ener_a(index_b) = ener_a(index_b) + energy/3._dp
ener_a(index_c) = ener_a(index_c) + energy/3._dp
END IF
particle_set(index_a)%f(1) = particle_set(index_a)%f(1) + g1(1)*fscalar
particle_set(index_a)%f(2) = particle_set(index_a)%f(2) + g1(2)*fscalar
particle_set(index_a)%f(3) = particle_set(index_a)%f(3) + g1(3)*fscalar
particle_set(index_b)%f(1) = particle_set(index_b)%f(1) + g2(1)*fscalar
particle_set(index_b)%f(2) = particle_set(index_b)%f(2) + g2(2)*fscalar
particle_set(index_b)%f(3) = particle_set(index_b)%f(3) + g2(3)*fscalar
particle_set(index_c)%f(1) = particle_set(index_c)%f(1) + g3(1)*fscalar
particle_set(index_c)%f(2) = particle_set(index_c)%f(2) + g3(2)*fscalar
particle_set(index_c)%f(3) = particle_set(index_c)%f(3) + g3(3)*fscalar
! computing the pressure tensor
k1 = fscalar*g1
k3 = fscalar*g3
IF (use_virial) CALL get_pv_bend(k1, k3, b12, b32, pv_bend)
! the contribution from the bends. ONLY FOR DEBUG
IF (PRESENT(f_bend)) THEN
f_bend(:, index_a) = f_bend(:, index_a) + fscalar*g1
f_bend(:, index_b) = f_bend(:, index_b) + fscalar*g2
f_bend(:, index_c) = f_bend(:, index_c) + fscalar*g3
END IF
END DO BEND
TORSION: DO itorsion = 1, ntorsions
index_a = torsion_list(itorsion)%a + first_atom - 1
index_b = torsion_list(itorsion)%b + first_atom - 1
index_c = torsion_list(itorsion)%c + first_atom - 1
index_d = torsion_list(itorsion)%d + first_atom - 1
t12 = particle_set(index_a)%r - particle_set(index_b)%r
t32 = particle_set(index_c)%r - particle_set(index_b)%r
t34 = particle_set(index_c)%r - particle_set(index_d)%r
t43 = particle_set(index_d)%r - particle_set(index_c)%r
t12 = pbc(t12, cell)
t32 = pbc(t32, cell)
t34 = pbc(t34, cell)
t43 = pbc(t43, cell)
! t12 x t32
tm(1) = t12(2)*t32(3) - t32(2)*t12(3)
tm(2) = -t12(1)*t32(3) + t32(1)*t12(3)
tm(3) = t12(1)*t32(2) - t32(1)*t12(2)
! t32 x t34
tn(1) = t32(2)*t34(3) - t34(2)*t32(3)
tn(2) = -t32(1)*t34(3) + t34(1)*t32(3)
tn(3) = t32(1)*t34(2) - t34(1)*t32(2)
sm = SQRT(DOT_PRODUCT(tm, tm))
ism = 1.0_dp/sm
sn = SQRT(DOT_PRODUCT(tn, tn))
isn = 1.0_dp/sn
s32 = SQRT(DOT_PRODUCT(t32, t32))
is32 = 1.0_dp/s32
dist1 = DOT_PRODUCT(t12, t32)
dist2 = DOT_PRODUCT(t34, t32)
DO imul = 1, torsion_list(itorsion)%torsion_kind%nmul
CALL force_torsions(torsion_list(itorsion)%torsion_kind%id_type, &
s32, is32, ism, isn, dist1, dist2, tm, tn, t12, &
torsion_list(itorsion)%torsion_kind%k(imul), &
torsion_list(itorsion)%torsion_kind%phi0(imul), &
torsion_list(itorsion)%torsion_kind%m(imul), &
gt1, gt2, gt3, gt4, energy, fscalar)
pot_torsion = pot_torsion + energy
IF (atener) THEN
ener_a(index_a) = ener_a(index_a) + energy*0.25_dp
ener_a(index_b) = ener_a(index_b) + energy*0.25_dp
ener_a(index_c) = ener_a(index_c) + energy*0.25_dp
ener_a(index_d) = ener_a(index_d) + energy*0.25_dp
END IF
particle_set(index_a)%f(1) = particle_set(index_a)%f(1) + gt1(1)*fscalar
particle_set(index_a)%f(2) = particle_set(index_a)%f(2) + gt1(2)*fscalar
particle_set(index_a)%f(3) = particle_set(index_a)%f(3) + gt1(3)*fscalar
particle_set(index_b)%f(1) = particle_set(index_b)%f(1) + gt2(1)*fscalar
particle_set(index_b)%f(2) = particle_set(index_b)%f(2) + gt2(2)*fscalar
particle_set(index_b)%f(3) = particle_set(index_b)%f(3) + gt2(3)*fscalar
particle_set(index_c)%f(1) = particle_set(index_c)%f(1) + gt3(1)*fscalar
particle_set(index_c)%f(2) = particle_set(index_c)%f(2) + gt3(2)*fscalar
particle_set(index_c)%f(3) = particle_set(index_c)%f(3) + gt3(3)*fscalar
particle_set(index_d)%f(1) = particle_set(index_d)%f(1) + gt4(1)*fscalar
particle_set(index_d)%f(2) = particle_set(index_d)%f(2) + gt4(2)*fscalar
particle_set(index_d)%f(3) = particle_set(index_d)%f(3) + gt4(3)*fscalar
! computing the pressure tensor
k1 = fscalar*gt1
k3 = fscalar*gt3
k4 = fscalar*gt4
IF (use_virial) CALL get_pv_torsion(k1, k3, k4, t12, t32, t43, pv_torsion)
! the contribution from the torsions. ONLY FOR DEBUG
IF (PRESENT(f_torsion)) THEN
f_torsion(:, index_a) = f_torsion(:, index_a) + fscalar*gt1
f_torsion(:, index_b) = f_torsion(:, index_b) + fscalar*gt2
f_torsion(:, index_c) = f_torsion(:, index_c) + fscalar*gt3
f_torsion(:, index_d) = f_torsion(:, index_d) + fscalar*gt4
END IF
END DO
END DO TORSION
IMP_TORSION: DO itorsion = 1, nimptors
index_a = impr_list(itorsion)%a + first_atom - 1
index_b = impr_list(itorsion)%b + first_atom - 1
index_c = impr_list(itorsion)%c + first_atom - 1
index_d = impr_list(itorsion)%d + first_atom - 1
t12 = particle_set(index_a)%r - particle_set(index_b)%r
t32 = particle_set(index_c)%r - particle_set(index_b)%r
t34 = particle_set(index_c)%r - particle_set(index_d)%r
t43 = particle_set(index_d)%r - particle_set(index_c)%r
t12 = pbc(t12, cell)
t32 = pbc(t32, cell)
t34 = pbc(t34, cell)
t43 = pbc(t43, cell)
! t12 x t32
tm(1) = t12(2)*t32(3) - t32(2)*t12(3)
tm(2) = -t12(1)*t32(3) + t32(1)*t12(3)
tm(3) = t12(1)*t32(2) - t32(1)*t12(2)
! t32 x t34
tn(1) = t32(2)*t34(3) - t34(2)*t32(3)
tn(2) = -t32(1)*t34(3) + t34(1)*t32(3)
tn(3) = t32(1)*t34(2) - t34(1)*t32(2)
sm = SQRT(DOT_PRODUCT(tm, tm))
ism = 1.0_dp/sm
sn = SQRT(DOT_PRODUCT(tn, tn))
isn = 1.0_dp/sn
s32 = SQRT(DOT_PRODUCT(t32, t32))
is32 = 1.0_dp/s32
dist1 = DOT_PRODUCT(t12, t32)
dist2 = DOT_PRODUCT(t34, t32)
CALL force_imp_torsions(impr_list(itorsion)%impr_kind%id_type, &
s32, is32, ism, isn, dist1, dist2, tm, tn, t12, &
impr_list(itorsion)%impr_kind%k, &
impr_list(itorsion)%impr_kind%phi0, &
gt1, gt2, gt3, gt4, energy, fscalar)
pot_imp_torsion = pot_imp_torsion + energy
IF (atener) THEN
ener_a(index_a) = ener_a(index_a) + energy*0.25_dp
ener_a(index_b) = ener_a(index_b) + energy*0.25_dp
ener_a(index_c) = ener_a(index_c) + energy*0.25_dp
ener_a(index_d) = ener_a(index_d) + energy*0.25_dp
END IF
particle_set(index_a)%f(1) = particle_set(index_a)%f(1) + gt1(1)*fscalar
particle_set(index_a)%f(2) = particle_set(index_a)%f(2) + gt1(2)*fscalar
particle_set(index_a)%f(3) = particle_set(index_a)%f(3) + gt1(3)*fscalar
particle_set(index_b)%f(1) = particle_set(index_b)%f(1) + gt2(1)*fscalar
particle_set(index_b)%f(2) = particle_set(index_b)%f(2) + gt2(2)*fscalar
particle_set(index_b)%f(3) = particle_set(index_b)%f(3) + gt2(3)*fscalar
particle_set(index_c)%f(1) = particle_set(index_c)%f(1) + gt3(1)*fscalar
particle_set(index_c)%f(2) = particle_set(index_c)%f(2) + gt3(2)*fscalar
particle_set(index_c)%f(3) = particle_set(index_c)%f(3) + gt3(3)*fscalar
particle_set(index_d)%f(1) = particle_set(index_d)%f(1) + gt4(1)*fscalar
particle_set(index_d)%f(2) = particle_set(index_d)%f(2) + gt4(2)*fscalar
particle_set(index_d)%f(3) = particle_set(index_d)%f(3) + gt4(3)*fscalar
! computing the pressure tensor
k1 = fscalar*gt1
k3 = fscalar*gt3
k4 = fscalar*gt4
IF (use_virial) CALL get_pv_torsion(k1, k3, k4, t12, t32, t43, pv_imp_torsion)
! the contribution from the torsions. ONLY FOR DEBUG
IF (PRESENT(f_imptor)) THEN
f_imptor(:, index_a) = f_imptor(:, index_a) + fscalar*gt1
f_imptor(:, index_b) = f_imptor(:, index_b) + fscalar*gt2
f_imptor(:, index_c) = f_imptor(:, index_c) + fscalar*gt3
f_imptor(:, index_d) = f_imptor(:, index_d) + fscalar*gt4
END IF
END DO IMP_TORSION
OPBEND: DO iopbend = 1, nopbends
index_a = opbend_list(iopbend)%a + first_atom - 1
index_b = opbend_list(iopbend)%b + first_atom - 1
index_c = opbend_list(iopbend)%c + first_atom - 1
index_d = opbend_list(iopbend)%d + first_atom - 1
t12 = particle_set(index_a)%r - particle_set(index_b)%r
t32 = particle_set(index_c)%r - particle_set(index_b)%r
t34 = particle_set(index_c)%r - particle_set(index_d)%r
t43 = particle_set(index_d)%r - particle_set(index_c)%r
t41 = particle_set(index_d)%r - particle_set(index_a)%r
t42 = pbc(t41 + t12, cell)
t12 = pbc(t12, cell)
t32 = pbc(t32, cell)
t41 = pbc(t41, cell)
t43 = pbc(t43, cell)
! tm = t32 x t12
tm(1) = t32(2)*t12(3) - t12(2)*t32(3)
tm(2) = -t32(1)*t12(3) + t12(1)*t32(3)
tm(3) = t32(1)*t12(2) - t12(1)*t32(2)
sm = SQRT(DOT_PRODUCT(tm, tm))
s32 = SQRT(DOT_PRODUCT(t32, t32))
CALL force_opbends(opbend_list(iopbend)%opbend_kind%id_type, &
s32, tm, t41, t42, t43, &
opbend_list(iopbend)%opbend_kind%k, &
opbend_list(iopbend)%opbend_kind%phi0, &
gt1, gt2, gt3, gt4, energy, fscalar)
pot_opbend = pot_opbend + energy
IF (atener) THEN
ener_a(index_a) = ener_a(index_a) + energy*0.25_dp
ener_a(index_b) = ener_a(index_b) + energy*0.25_dp
ener_a(index_c) = ener_a(index_c) + energy*0.25_dp
ener_a(index_d) = ener_a(index_d) + energy*0.25_dp
END IF
particle_set(index_a)%f(1) = particle_set(index_a)%f(1) + gt1(1)*fscalar
particle_set(index_a)%f(2) = particle_set(index_a)%f(2) + gt1(2)*fscalar
particle_set(index_a)%f(3) = particle_set(index_a)%f(3) + gt1(3)*fscalar
particle_set(index_b)%f(1) = particle_set(index_b)%f(1) + gt2(1)*fscalar
particle_set(index_b)%f(2) = particle_set(index_b)%f(2) + gt2(2)*fscalar
particle_set(index_b)%f(3) = particle_set(index_b)%f(3) + gt2(3)*fscalar
particle_set(index_c)%f(1) = particle_set(index_c)%f(1) + gt3(1)*fscalar
particle_set(index_c)%f(2) = particle_set(index_c)%f(2) + gt3(2)*fscalar
particle_set(index_c)%f(3) = particle_set(index_c)%f(3) + gt3(3)*fscalar
particle_set(index_d)%f(1) = particle_set(index_d)%f(1) + gt4(1)*fscalar
particle_set(index_d)%f(2) = particle_set(index_d)%f(2) + gt4(2)*fscalar
particle_set(index_d)%f(3) = particle_set(index_d)%f(3) + gt4(3)*fscalar
! computing the pressure tensor
k1 = fscalar*gt1
k3 = fscalar*gt3
k4 = fscalar*gt4
IF (use_virial) CALL get_pv_torsion(k1, k3, k4, t12, t32, t43, pv_opbend)
! the contribution from the opbends. ONLY FOR DEBUG
IF (PRESENT(f_opbend)) THEN
f_opbend(:, index_a) = f_opbend(:, index_a) + fscalar*gt1
f_opbend(:, index_b) = f_opbend(:, index_b) + fscalar*gt2
f_opbend(:, index_c) = f_opbend(:, index_c) + fscalar*gt3
f_opbend(:, index_d) = f_opbend(:, index_d) + fscalar*gt4
END IF
END DO OPBEND
END DO
END DO MOL
CALL timestop(handle)
END SUBROUTINE force_intra_control
END MODULE fist_intra_force