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ewalds_multipole_sr.fypp
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ewalds_multipole_sr.fypp
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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 !
#!-------------------------------------------------------------------------------------------------!
#:mute
#:def ewalds_multipole_sr_macro(mode, damping=False, store_energy=False, store_forces=False)
! Compute the Short Range constribution according the task
f = HUGE(0.0_dp)
tij = HUGE(0.0_dp)
tij_a = HUGE(0.0_dp)
tij_ab = HUGE(0.0_dp)
tij_abc = HUGE(0.0_dp)
tij_abcd = HUGE(0.0_dp)
tij_abcde = HUGE(0.0_dp)
r = SQRT(rab2)
irab2 = 1.0_dp/rab2
ir = 1.0_dp/r
! Compute the radial function
#:if mode=="SCREENED_COULOMB_ERFC"
! code for point multipole with screening
IF (debug_this_module .AND. debug_r_space .AND. (.NOT. debug_g_space)) THEN
f(0) = ir
tmp = 0.0_dp
ELSE
f(0) = erfc(alpha*r)*ir
tmp = EXP(-alpha**2*rab2)*oorootpi
END IF
fac = 1.0_dp
DO i = 1, 5
fac = fac*REAL(2*i - 1, KIND=dp)
f(i) = irab2*(f(i - 1) + tmp*((2.0_dp*alpha**2)**i)/(fac*alpha))
END DO
#:elif mode=="SCREENED_COULOMB_GAUSS"
! code for gaussian multipole with screening
IF (debug_this_module .AND. debug_r_space .AND. (.NOT. debug_g_space)) THEN
f(0) = ir
tmp1 = 0.0_dp
tmp2 = 0.0_dp
ELSE
f(0) = erf(beta*r)*ir - erf(alpha*r)*ir
tmp1 = EXP(-alpha**2*rab2)*oorootpi
tmp2 = EXP(-beta**2*rab2)*oorootpi
END IF
fac = 1.0_dp
DO i = 1, 5
fac = fac*REAL(2*i - 1, KIND=dp)
f(i) = irab2*(f(i - 1) + tmp1*((2.0_dp*alpha**2)**i)/(fac*alpha) - tmp2*((2.0_dp*beta**2)**i)/(fac*beta))
END DO
#:elif mode=="SCREENED_COULOMB_ERF"
IF (debug_this_module .AND. debug_r_space .AND. (.NOT. debug_g_space)) THEN
f(0) = ir
tmp = 0.0_dp
ELSE
f(0) = erf(alpha*r)*ir
tmp = EXP(-alpha**2*rab2)*oorootpi
END IF
fac = 1.0_dp
DO i = 1, 5
fac = fac*REAL(2*i - 1, KIND=dp)
f(i) = irab2*(f(i - 1) - tmp*((2.0_dp*alpha**2)**i)/(fac*alpha))
END DO
#:elif mode=="PURE_COULOMB"
! code for point multipole without screening
f(0) = ir
DO i = 1, 5
f(i) = irab2*f(i - 1)
END DO
#:elif mode=="PURE_COULOMB_GAUSS"
! code for gaussian multipole without screening
IF (debug_this_module .AND. debug_r_space .AND. (.NOT. debug_g_space)) THEN
f(0) = ir
tmp = 0.0_dp
ELSE
f(0) = erf(beta*r)*ir
tmp = EXP(-beta**2*rab2)*oorootpi
END IF
fac = 1.0_dp
PRINT *, "CHECK", f(0)
DO i = 1, 5
fac = fac*REAL(2*i - 1, KIND=dp)
f(i) = irab2*(f(i - 1) - tmp*((2.0_dp*beta**2)**i)/(fac*beta))
END DO
#:else
#:stop "Unknown mode: "+mode
#:endif
! Compute the Tensor components
force_eval = do_stress
IF (task(1, 1)) THEN
tij = f(0)*fac_ij
force_eval = do_forces .OR. do_efield1
END IF
IF (task(2, 2)) force_eval = force_eval .OR. do_efield0
IF (task(1, 2) .OR. force_eval) THEN
force_eval = do_stress
tij_a = -rab*f(1)*fac_ij
IF (task(1, 2)) force_eval = force_eval .OR. do_forces
END IF
IF (task(1, 1)) force_eval = force_eval .OR. do_efield2
IF (task(3, 3)) force_eval = force_eval .OR. do_efield0
IF (task(2, 2) .OR. task(3, 1) .OR. force_eval) THEN
force_eval = do_stress
DO b = 1, 3
DO a = 1, 3
tmp = rab(a)*rab(b)*fac_ij
tij_ab(a, b) = 3.0_dp*tmp*f(2)
IF (a == b) tij_ab(a, b) = tij_ab(a, b) - f(1)*fac_ij
END DO
END DO
IF (task(2, 2) .OR. task(3, 1)) force_eval = force_eval .OR. do_forces
END IF
IF (task(2, 2)) force_eval = force_eval .OR. do_efield2
IF (task(3, 3)) force_eval = force_eval .OR. do_efield1
IF (task(3, 2) .OR. force_eval) THEN
force_eval = do_stress
DO c = 1, 3
DO b = 1, 3
DO a = 1, 3
tmp = rab(a)*rab(b)*rab(c)*fac_ij
tij_abc(a, b, c) = -15.0_dp*tmp*f(3)
tmp = 3.0_dp*f(2)*fac_ij
IF (a == b) tij_abc(a, b, c) = tij_abc(a, b, c) + tmp*rab(c)
IF (a == c) tij_abc(a, b, c) = tij_abc(a, b, c) + tmp*rab(b)
IF (b == c) tij_abc(a, b, c) = tij_abc(a, b, c) + tmp*rab(a)
END DO
END DO
END DO
IF (task(3, 2)) force_eval = force_eval .OR. do_forces
END IF
IF (task(3, 3) .OR. force_eval) THEN
force_eval = do_stress
DO d = 1, 3
DO c = 1, 3
DO b = 1, 3
DO a = 1, 3
tmp = rab(a)*rab(b)*rab(c)*rab(d)*fac_ij
tij_abcd(a, b, c, d) = 105.0_dp*tmp*f(4)
tmp1 = 15.0_dp*f(3)*fac_ij
tmp2 = 3.0_dp*f(2)*fac_ij
IF (a == b) THEN
tij_abcd(a, b, c, d) = tij_abcd(a, b, c, d) - tmp1*rab(c)*rab(d)
IF (c == d) tij_abcd(a, b, c, d) = tij_abcd(a, b, c, d) + tmp2
END IF
IF (a == c) THEN
tij_abcd(a, b, c, d) = tij_abcd(a, b, c, d) - tmp1*rab(b)*rab(d)
IF (b == d) tij_abcd(a, b, c, d) = tij_abcd(a, b, c, d) + tmp2
END IF
IF (a == d) tij_abcd(a, b, c, d) = tij_abcd(a, b, c, d) - tmp1*rab(b)*rab(c)
IF (b == c) THEN
tij_abcd(a, b, c, d) = tij_abcd(a, b, c, d) - tmp1*rab(a)*rab(d)
IF (a == d) tij_abcd(a, b, c, d) = tij_abcd(a, b, c, d) + tmp2
END IF
IF (b == d) tij_abcd(a, b, c, d) = tij_abcd(a, b, c, d) - tmp1*rab(a)*rab(c)
IF (c == d) tij_abcd(a, b, c, d) = tij_abcd(a, b, c, d) - tmp1*rab(a)*rab(b)
END DO
END DO
END DO
END DO
IF (task(3, 3)) force_eval = force_eval .OR. do_forces
END IF
IF (force_eval) THEN
force_eval = do_stress
DO e = 1, 3
DO d = 1, 3
DO c = 1, 3
DO b = 1, 3
DO a = 1, 3
tmp = rab(a)*rab(b)*rab(c)*rab(d)*rab(e)*fac_ij
tij_abcde(a, b, c, d, e) = -945.0_dp*tmp*f(5)
tmp1 = 105.0_dp*f(4)*fac_ij
tmp2 = 15.0_dp*f(3)*fac_ij
IF (a == b) THEN
tij_abcde(a, b, c, d, e) = tij_abcde(a, b, c, d, e) + tmp1*rab(c)*rab(d)*rab(e)
IF (c == d) tij_abcde(a, b, c, d, e) = tij_abcde(a, b, c, d, e) - tmp2*rab(e)
IF (c == e) tij_abcde(a, b, c, d, e) = tij_abcde(a, b, c, d, e) - tmp2*rab(d)
IF (d == e) tij_abcde(a, b, c, d, e) = tij_abcde(a, b, c, d, e) - tmp2*rab(c)
END IF
IF (a == c) THEN
tij_abcde(a, b, c, d, e) = tij_abcde(a, b, c, d, e) + tmp1*rab(b)*rab(d)*rab(e)
IF (b == d) tij_abcde(a, b, c, d, e) = tij_abcde(a, b, c, d, e) - tmp2*rab(e)
IF (b == e) tij_abcde(a, b, c, d, e) = tij_abcde(a, b, c, d, e) - tmp2*rab(d)
IF (d == e) tij_abcde(a, b, c, d, e) = tij_abcde(a, b, c, d, e) - tmp2*rab(b)
END IF
IF (a == d) THEN
tij_abcde(a, b, c, d, e) = tij_abcde(a, b, c, d, e) + tmp1*rab(b)*rab(c)*rab(e)
IF (b == c) tij_abcde(a, b, c, d, e) = tij_abcde(a, b, c, d, e) - tmp2*rab(e)
IF (b == e) tij_abcde(a, b, c, d, e) = tij_abcde(a, b, c, d, e) - tmp2*rab(c)
IF (c == e) tij_abcde(a, b, c, d, e) = tij_abcde(a, b, c, d, e) - tmp2*rab(b)
END IF
IF (a == e) THEN
tij_abcde(a, b, c, d, e) = tij_abcde(a, b, c, d, e) + tmp1*rab(b)*rab(c)*rab(d)
IF (b == c) tij_abcde(a, b, c, d, e) = tij_abcde(a, b, c, d, e) - tmp2*rab(d)
IF (b == d) tij_abcde(a, b, c, d, e) = tij_abcde(a, b, c, d, e) - tmp2*rab(c)
IF (c == d) tij_abcde(a, b, c, d, e) = tij_abcde(a, b, c, d, e) - tmp2*rab(b)
END IF
IF (b == c) THEN
tij_abcde(a, b, c, d, e) = tij_abcde(a, b, c, d, e) + tmp1*rab(a)*rab(d)*rab(e)
IF (d == e) tij_abcde(a, b, c, d, e) = tij_abcde(a, b, c, d, e) - tmp2*rab(a)
END IF
IF (b == d) THEN
tij_abcde(a, b, c, d, e) = tij_abcde(a, b, c, d, e) + tmp1*rab(a)*rab(c)*rab(e)
IF (c == e) tij_abcde(a, b, c, d, e) = tij_abcde(a, b, c, d, e) - tmp2*rab(a)
END IF
IF (b == e) THEN
tij_abcde(a, b, c, d, e) = tij_abcde(a, b, c, d, e) + tmp1*rab(a)*rab(c)*rab(d)
IF (c == d) tij_abcde(a, b, c, d, e) = tij_abcde(a, b, c, d, e) - tmp2*rab(a)
END IF
IF (c == d) tij_abcde(a, b, c, d, e) = tij_abcde(a, b, c, d, e) + tmp1*rab(a)*rab(b)*rab(e)
IF (c == e) tij_abcde(a, b, c, d, e) = tij_abcde(a, b, c, d, e) + tmp1*rab(a)*rab(b)*rab(d)
IF (d == e) tij_abcde(a, b, c, d, e) = tij_abcde(a, b, c, d, e) + tmp1*rab(a)*rab(b)*rab(c)
END DO
END DO
END DO
END DO
END DO
END IF
eloc = 0.0_dp
fr = 0.0_dp
ef0_i = 0.0_dp
ef0_j = 0.0_dp
ef1_j = 0.0_dp
ef1_i = 0.0_dp
ef2_j = 0.0_dp
ef2_i = 0.0_dp
#:if damping
! Initialize the damping function.
IF (kind_a == ikind) THEN
! for atom i
SELECT CASE (itype_ij)
CASE (tang_toennies)
dampsumfi = 1.0_dp
xf = 1.0_dp
factorial = 1.0_dp
DO kk = 1, nkdamp_ij
xf = xf*dampa_ij*r
factorial = factorial*REAL(kk, KIND=dp)
dampsumfi = dampsumfi + (xf/factorial)
END DO
dampaexpi = dexp(-dampa_ij*r)
dampfunci = dampsumfi*dampaexpi*dampfac_ij
dampfuncdiffi = -dampa_ij*dampaexpi* &
dampfac_ij*(((dampa_ij*r)**nkdamp_ij)/ &
factorial)
CASE DEFAULT
dampfunci = 0.0_dp
dampfuncdiffi = 0.0_dp
END SELECT
! for atom j
SELECT CASE (itype_ji)
CASE (tang_toennies)
dampsumfj = 1.0_dp
xf = 1.0_dp
factorial = 1.0_dp
DO kk = 1, nkdamp_ji
xf = xf*dampa_ji*r
factorial = factorial*REAL(kk, KIND=dp)
dampsumfj = dampsumfj + (xf/factorial)
END DO
dampaexpj = dexp(-dampa_ji*r)
dampfuncj = dampsumfj*dampaexpj*dampfac_ji
dampfuncdiffj = -dampa_ji*dampaexpj* &
dampfac_ji*(((dampa_ji*r)**nkdamp_ji)/ &
factorial)
CASE DEFAULT
dampfuncj = 0.0_dp
dampfuncdiffj = 0.0_dp
END SELECT
ELSE
SELECT CASE (itype_ij)
CASE (tang_toennies)
dampsumfj = 1.0_dp
xf = 1.0_dp
factorial = 1.0_dp
DO kk = 1, nkdamp_ij
xf = xf*dampa_ij*r
factorial = factorial*REAL(kk, KIND=dp)
dampsumfj = dampsumfj + (xf/factorial)
END DO
dampaexpj = dexp(-dampa_ij*r)
dampfuncj = dampsumfj*dampaexpj*dampfac_ij
dampfuncdiffj = -dampa_ij*dampaexpj* &
dampfac_ij*(((dampa_ij*r)**nkdamp_ij)/ &
factorial)
CASE DEFAULT
dampfuncj = 0.0_dp
dampfuncdiffj = 0.0_dp
END SELECT
!for j
SELECT CASE (itype_ji)
CASE (tang_toennies)
dampsumfi = 1.0_dp
xf = 1.0_dp
factorial = 1.0_dp
DO kk = 1, nkdamp_ji
xf = xf*dampa_ji*r
factorial = factorial*REAL(kk, KIND=dp)
dampsumfi = dampsumfi + (xf/factorial)
END DO
dampaexpi = dexp(-dampa_ji*r)
dampfunci = dampsumfi*dampaexpi*dampfac_ji
dampfuncdiffi = -dampa_ji*dampaexpi* &
dampfac_ji*(((dampa_ji*r)**nkdamp_ji)/ &
factorial)
CASE DEFAULT
dampfunci = 0.0_dp
dampfuncdiffi = 0.0_dp
END SELECT
END IF
damptij_a = -rab*dampfunci*fac_ij*irab2*ir
damptji_a = -rab*dampfuncj*fac_ij*irab2*ir
DO b = 1, 3
DO a = 1, 3
tmp = rab(a)*rab(b)*fac_ij
damptij_ab(a, b) = tmp*(-dampfuncdiffi*irab2*irab2 + 3.0_dp*dampfunci*irab2*irab2*ir)
damptji_ab(a, b) = tmp*(-dampfuncdiffj*irab2*irab2 + 3.0_dp*dampfuncj*irab2*irab2*ir)
IF (a == b) damptij_ab(a, b) = damptij_ab(a, b) - dampfunci*fac_ij*irab2*ir
IF (a == b) damptji_ab(a, b) = damptji_ab(a, b) - dampfuncj*fac_ij*irab2*ir
END DO
END DO
#:endif
! Initialize the charge, dipole and quadrupole for atom A and B
IF (debug_this_module) THEN
ch_j = HUGE(0.0_dp)
ch_i = HUGE(0.0_dp)
dp_j = HUGE(0.0_dp)
dp_i = HUGE(0.0_dp)
qp_j = HUGE(0.0_dp)
qp_i = HUGE(0.0_dp)
END IF
IF (ANY(task(1, :))) THEN
ch_j = charges(atom_a)
ch_i = charges(atom_b)
END IF
IF (ANY(task(2, :))) THEN
dp_j = dipoles(:, atom_a)
dp_i = dipoles(:, atom_b)
END IF
IF (ANY(task(3, :))) THEN
qp_j = quadrupoles(:, :, atom_a)
qp_i = quadrupoles(:, :, atom_b)
END IF
IF (task(1, 1)) THEN
! Charge - Charge
eloc = eloc + ch_i*tij*ch_j
! Forces on particle i (locally b)
IF (do_forces .OR. do_stress) THEN
fr(1) = fr(1) - ch_j*tij_a(1)*ch_i
fr(2) = fr(2) - ch_j*tij_a(2)*ch_i
fr(3) = fr(3) - ch_j*tij_a(3)*ch_i
END IF
! Electric fields
IF (do_efield) THEN
! Potential
IF (do_efield0) THEN
ef0_i = ef0_i + tij*ch_j
ef0_j = ef0_j + tij*ch_i
END IF
! Electric field
IF (do_efield1) THEN
ef1_i(1) = ef1_i(1) - tij_a(1)*ch_j
ef1_i(2) = ef1_i(2) - tij_a(2)*ch_j
ef1_i(3) = ef1_i(3) - tij_a(3)*ch_j
ef1_j(1) = ef1_j(1) + tij_a(1)*ch_i
ef1_j(2) = ef1_j(2) + tij_a(2)*ch_i
ef1_j(3) = ef1_j(3) + tij_a(3)*ch_i
#:if damping
ef1_i(1) = ef1_i(1) + damptij_a(1)*ch_j
ef1_i(2) = ef1_i(2) + damptij_a(2)*ch_j
ef1_i(3) = ef1_i(3) + damptij_a(3)*ch_j
ef1_j(1) = ef1_j(1) - damptji_a(1)*ch_i
ef1_j(2) = ef1_j(2) - damptji_a(2)*ch_i
ef1_j(3) = ef1_j(3) - damptji_a(3)*ch_i
#:endif
END IF
! Electric field gradient
IF (do_efield2) THEN
ef2_i(1, 1) = ef2_i(1, 1) - tij_ab(1, 1)*ch_j
ef2_i(2, 1) = ef2_i(2, 1) - tij_ab(2, 1)*ch_j
ef2_i(3, 1) = ef2_i(3, 1) - tij_ab(3, 1)*ch_j
ef2_i(1, 2) = ef2_i(1, 2) - tij_ab(1, 2)*ch_j
ef2_i(2, 2) = ef2_i(2, 2) - tij_ab(2, 2)*ch_j
ef2_i(3, 2) = ef2_i(3, 2) - tij_ab(3, 2)*ch_j
ef2_i(1, 3) = ef2_i(1, 3) - tij_ab(1, 3)*ch_j
ef2_i(2, 3) = ef2_i(2, 3) - tij_ab(2, 3)*ch_j
ef2_i(3, 3) = ef2_i(3, 3) - tij_ab(3, 3)*ch_j
ef2_j(1, 1) = ef2_j(1, 1) - tij_ab(1, 1)*ch_i
ef2_j(2, 1) = ef2_j(2, 1) - tij_ab(2, 1)*ch_i
ef2_j(3, 1) = ef2_j(3, 1) - tij_ab(3, 1)*ch_i
ef2_j(1, 2) = ef2_j(1, 2) - tij_ab(1, 2)*ch_i
ef2_j(2, 2) = ef2_j(2, 2) - tij_ab(2, 2)*ch_i
ef2_j(3, 2) = ef2_j(3, 2) - tij_ab(3, 2)*ch_i
ef2_j(1, 3) = ef2_j(1, 3) - tij_ab(1, 3)*ch_i
ef2_j(2, 3) = ef2_j(2, 3) - tij_ab(2, 3)*ch_i
ef2_j(3, 3) = ef2_j(3, 3) - tij_ab(3, 3)*ch_i
END IF
END IF
END IF
IF (task(2, 2)) THEN
! Dipole - Dipole
tmp = -(dp_i(1)*(tij_ab(1, 1)*dp_j(1) + &
tij_ab(2, 1)*dp_j(2) + &
tij_ab(3, 1)*dp_j(3)) + &
dp_i(2)*(tij_ab(1, 2)*dp_j(1) + &
tij_ab(2, 2)*dp_j(2) + &
tij_ab(3, 2)*dp_j(3)) + &
dp_i(3)*(tij_ab(1, 3)*dp_j(1) + &
tij_ab(2, 3)*dp_j(2) + &
tij_ab(3, 3)*dp_j(3)))
eloc = eloc + tmp
! Forces on particle i (locally b)
IF (do_forces .OR. do_stress) THEN
DO k = 1, 3
fr(k) = fr(k) + dp_i(1)*(tij_abc(1, 1, k)*dp_j(1) + &
tij_abc(2, 1, k)*dp_j(2) + &
tij_abc(3, 1, k)*dp_j(3)) &
+ dp_i(2)*(tij_abc(1, 2, k)*dp_j(1) + &
tij_abc(2, 2, k)*dp_j(2) + &
tij_abc(3, 2, k)*dp_j(3)) &
+ dp_i(3)*(tij_abc(1, 3, k)*dp_j(1) + &
tij_abc(2, 3, k)*dp_j(2) + &
tij_abc(3, 3, k)*dp_j(3))
END DO
END IF
! Electric fields
IF (do_efield) THEN
! Potential
IF (do_efield0) THEN
ef0_i = ef0_i - (tij_a(1)*dp_j(1) + &
tij_a(2)*dp_j(2) + &
tij_a(3)*dp_j(3))
ef0_j = ef0_j + (tij_a(1)*dp_i(1) + &
tij_a(2)*dp_i(2) + &
tij_a(3)*dp_i(3))
END IF
! Electric field
IF (do_efield1) THEN
ef1_i(1) = ef1_i(1) + (tij_ab(1, 1)*dp_j(1) + &
tij_ab(2, 1)*dp_j(2) + &
tij_ab(3, 1)*dp_j(3))
ef1_i(2) = ef1_i(2) + (tij_ab(1, 2)*dp_j(1) + &
tij_ab(2, 2)*dp_j(2) + &
tij_ab(3, 2)*dp_j(3))
ef1_i(3) = ef1_i(3) + (tij_ab(1, 3)*dp_j(1) + &
tij_ab(2, 3)*dp_j(2) + &
tij_ab(3, 3)*dp_j(3))
ef1_j(1) = ef1_j(1) + (tij_ab(1, 1)*dp_i(1) + &
tij_ab(2, 1)*dp_i(2) + &
tij_ab(3, 1)*dp_i(3))
ef1_j(2) = ef1_j(2) + (tij_ab(1, 2)*dp_i(1) + &
tij_ab(2, 2)*dp_i(2) + &
tij_ab(3, 2)*dp_i(3))
ef1_j(3) = ef1_j(3) + (tij_ab(1, 3)*dp_i(1) + &
tij_ab(2, 3)*dp_i(2) + &
tij_ab(3, 3)*dp_i(3))
END IF
! Electric field gradient
IF (do_efield2) THEN
ef2_i(1, 1) = ef2_i(1, 1) + (tij_abc(1, 1, 1)*dp_j(1) + &
tij_abc(2, 1, 1)*dp_j(2) + &
tij_abc(3, 1, 1)*dp_j(3))
ef2_i(1, 2) = ef2_i(1, 2) + (tij_abc(1, 1, 2)*dp_j(1) + &
tij_abc(2, 1, 2)*dp_j(2) + &
tij_abc(3, 1, 2)*dp_j(3))
ef2_i(1, 3) = ef2_i(1, 3) + (tij_abc(1, 1, 3)*dp_j(1) + &
tij_abc(2, 1, 3)*dp_j(2) + &
tij_abc(3, 1, 3)*dp_j(3))
ef2_i(2, 1) = ef2_i(2, 1) + (tij_abc(1, 2, 1)*dp_j(1) + &
tij_abc(2, 2, 1)*dp_j(2) + &
tij_abc(3, 2, 1)*dp_j(3))
ef2_i(2, 2) = ef2_i(2, 2) + (tij_abc(1, 2, 2)*dp_j(1) + &
tij_abc(2, 2, 2)*dp_j(2) + &
tij_abc(3, 2, 2)*dp_j(3))
ef2_i(2, 3) = ef2_i(2, 3) + (tij_abc(1, 2, 3)*dp_j(1) + &
tij_abc(2, 2, 3)*dp_j(2) + &
tij_abc(3, 2, 3)*dp_j(3))
ef2_i(3, 1) = ef2_i(3, 1) + (tij_abc(1, 3, 1)*dp_j(1) + &
tij_abc(2, 3, 1)*dp_j(2) + &
tij_abc(3, 3, 1)*dp_j(3))
ef2_i(3, 2) = ef2_i(3, 2) + (tij_abc(1, 3, 2)*dp_j(1) + &
tij_abc(2, 3, 2)*dp_j(2) + &
tij_abc(3, 3, 2)*dp_j(3))
ef2_i(3, 3) = ef2_i(3, 3) + (tij_abc(1, 3, 3)*dp_j(1) + &
tij_abc(2, 3, 3)*dp_j(2) + &
tij_abc(3, 3, 3)*dp_j(3))
ef2_j(1, 1) = ef2_j(1, 1) - (tij_abc(1, 1, 1)*dp_i(1) + &
tij_abc(2, 1, 1)*dp_i(2) + &
tij_abc(3, 1, 1)*dp_i(3))
ef2_j(1, 2) = ef2_j(1, 2) - (tij_abc(1, 1, 2)*dp_i(1) + &
tij_abc(2, 1, 2)*dp_i(2) + &
tij_abc(3, 1, 2)*dp_i(3))
ef2_j(1, 3) = ef2_j(1, 3) - (tij_abc(1, 1, 3)*dp_i(1) + &
tij_abc(2, 1, 3)*dp_i(2) + &
tij_abc(3, 1, 3)*dp_i(3))
ef2_j(2, 1) = ef2_j(2, 1) - (tij_abc(1, 2, 1)*dp_i(1) + &
tij_abc(2, 2, 1)*dp_i(2) + &
tij_abc(3, 2, 1)*dp_i(3))
ef2_j(2, 2) = ef2_j(2, 2) - (tij_abc(1, 2, 2)*dp_i(1) + &
tij_abc(2, 2, 2)*dp_i(2) + &
tij_abc(3, 2, 2)*dp_i(3))
ef2_j(2, 3) = ef2_j(2, 3) - (tij_abc(1, 2, 3)*dp_i(1) + &
tij_abc(2, 2, 3)*dp_i(2) + &
tij_abc(3, 2, 3)*dp_i(3))
ef2_j(3, 1) = ef2_j(3, 1) - (tij_abc(1, 3, 1)*dp_i(1) + &
tij_abc(2, 3, 1)*dp_i(2) + &
tij_abc(3, 3, 1)*dp_i(3))
ef2_j(3, 2) = ef2_j(3, 2) - (tij_abc(1, 3, 2)*dp_i(1) + &
tij_abc(2, 3, 2)*dp_i(2) + &
tij_abc(3, 3, 2)*dp_i(3))
ef2_j(3, 3) = ef2_j(3, 3) - (tij_abc(1, 3, 3)*dp_i(1) + &
tij_abc(2, 3, 3)*dp_i(2) + &
tij_abc(3, 3, 3)*dp_i(3))
END IF
END IF
END IF
IF (task(2, 1)) THEN
! Dipole - Charge
tmp = ch_j*(tij_a(1)*dp_i(1) + &
tij_a(2)*dp_i(2) + &
tij_a(3)*dp_i(3)) &
- ch_i*(tij_a(1)*dp_j(1) + &
tij_a(2)*dp_j(2) + &
tij_a(3)*dp_j(3))
#:if damping
tmp = tmp - ch_j*(damptij_a(1)*dp_i(1) + &
damptij_a(2)*dp_i(2) + &
damptij_a(3)*dp_i(3)) &
+ ch_i*(damptji_a(1)*dp_j(1) + &
damptji_a(2)*dp_j(2) + &
damptji_a(3)*dp_j(3))
#:endif
eloc = eloc + tmp
! Forces on particle i (locally b)
IF (do_forces .OR. do_stress) THEN
DO k = 1, 3
fr(k) = fr(k) - ch_j*(tij_ab(1, k)*dp_i(1) + &
tij_ab(2, k)*dp_i(2) + &
tij_ab(3, k)*dp_i(3)) &
+ ch_i*(tij_ab(1, k)*dp_j(1) + &
tij_ab(2, k)*dp_j(2) + &
tij_ab(3, k)*dp_j(3))
#:if damping
fr(k) = fr(k) + ch_j*(damptij_ab(1, k)*dp_i(1) + &
damptij_ab(2, k)*dp_i(2) + &
damptij_ab(3, k)*dp_i(3)) &
- ch_i*(damptji_ab(1, k)*dp_j(1) + &
damptji_ab(2, k)*dp_j(2) + &
damptji_ab(3, k)*dp_j(3))
#:endif
END DO
END IF
END IF
IF (task(3, 3)) THEN
! Quadrupole - Quadrupole
fac = 1.0_dp/9.0_dp
tmp11 = qp_i(1, 1)*(tij_abcd(1, 1, 1, 1)*qp_j(1, 1) + &
tij_abcd(2, 1, 1, 1)*qp_j(2, 1) + &
tij_abcd(3, 1, 1, 1)*qp_j(3, 1) + &
tij_abcd(1, 2, 1, 1)*qp_j(1, 2) + &
tij_abcd(2, 2, 1, 1)*qp_j(2, 2) + &
tij_abcd(3, 2, 1, 1)*qp_j(3, 2) + &
tij_abcd(1, 3, 1, 1)*qp_j(1, 3) + &
tij_abcd(2, 3, 1, 1)*qp_j(2, 3) + &
tij_abcd(3, 3, 1, 1)*qp_j(3, 3))
tmp21 = qp_i(2, 1)*(tij_abcd(1, 1, 1, 2)*qp_j(1, 1) + &
tij_abcd(2, 1, 1, 2)*qp_j(2, 1) + &
tij_abcd(3, 1, 1, 2)*qp_j(3, 1) + &
tij_abcd(1, 2, 1, 2)*qp_j(1, 2) + &
tij_abcd(2, 2, 1, 2)*qp_j(2, 2) + &
tij_abcd(3, 2, 1, 2)*qp_j(3, 2) + &
tij_abcd(1, 3, 1, 2)*qp_j(1, 3) + &
tij_abcd(2, 3, 1, 2)*qp_j(2, 3) + &
tij_abcd(3, 3, 1, 2)*qp_j(3, 3))
tmp31 = qp_i(3, 1)*(tij_abcd(1, 1, 1, 3)*qp_j(1, 1) + &
tij_abcd(2, 1, 1, 3)*qp_j(2, 1) + &
tij_abcd(3, 1, 1, 3)*qp_j(3, 1) + &
tij_abcd(1, 2, 1, 3)*qp_j(1, 2) + &
tij_abcd(2, 2, 1, 3)*qp_j(2, 2) + &
tij_abcd(3, 2, 1, 3)*qp_j(3, 2) + &
tij_abcd(1, 3, 1, 3)*qp_j(1, 3) + &
tij_abcd(2, 3, 1, 3)*qp_j(2, 3) + &
tij_abcd(3, 3, 1, 3)*qp_j(3, 3))
tmp22 = qp_i(2, 2)*(tij_abcd(1, 1, 2, 2)*qp_j(1, 1) + &
tij_abcd(2, 1, 2, 2)*qp_j(2, 1) + &
tij_abcd(3, 1, 2, 2)*qp_j(3, 1) + &
tij_abcd(1, 2, 2, 2)*qp_j(1, 2) + &
tij_abcd(2, 2, 2, 2)*qp_j(2, 2) + &
tij_abcd(3, 2, 2, 2)*qp_j(3, 2) + &
tij_abcd(1, 3, 2, 2)*qp_j(1, 3) + &
tij_abcd(2, 3, 2, 2)*qp_j(2, 3) + &
tij_abcd(3, 3, 2, 2)*qp_j(3, 3))
tmp32 = qp_i(3, 2)*(tij_abcd(1, 1, 2, 3)*qp_j(1, 1) + &
tij_abcd(2, 1, 2, 3)*qp_j(2, 1) + &
tij_abcd(3, 1, 2, 3)*qp_j(3, 1) + &
tij_abcd(1, 2, 2, 3)*qp_j(1, 2) + &
tij_abcd(2, 2, 2, 3)*qp_j(2, 2) + &
tij_abcd(3, 2, 2, 3)*qp_j(3, 2) + &
tij_abcd(1, 3, 2, 3)*qp_j(1, 3) + &
tij_abcd(2, 3, 2, 3)*qp_j(2, 3) + &
tij_abcd(3, 3, 2, 3)*qp_j(3, 3))
tmp33 = qp_i(3, 3)*(tij_abcd(1, 1, 3, 3)*qp_j(1, 1) + &
tij_abcd(2, 1, 3, 3)*qp_j(2, 1) + &
tij_abcd(3, 1, 3, 3)*qp_j(3, 1) + &
tij_abcd(1, 2, 3, 3)*qp_j(1, 2) + &
tij_abcd(2, 2, 3, 3)*qp_j(2, 2) + &
tij_abcd(3, 2, 3, 3)*qp_j(3, 2) + &
tij_abcd(1, 3, 3, 3)*qp_j(1, 3) + &
tij_abcd(2, 3, 3, 3)*qp_j(2, 3) + &
tij_abcd(3, 3, 3, 3)*qp_j(3, 3))
tmp12 = tmp21
tmp13 = tmp31
tmp23 = tmp32
tmp = tmp11 + tmp12 + tmp13 + &
tmp21 + tmp22 + tmp23 + &
tmp31 + tmp32 + tmp33
eloc = eloc + fac*tmp
! Forces on particle i (locally b)
IF (do_forces .OR. do_stress) THEN
DO k = 1, 3
tmp11 = qp_i(1, 1)*(tij_abcde(1, 1, 1, 1, k)*qp_j(1, 1) + &
tij_abcde(2, 1, 1, 1, k)*qp_j(2, 1) + &
tij_abcde(3, 1, 1, 1, k)*qp_j(3, 1) + &
tij_abcde(1, 2, 1, 1, k)*qp_j(1, 2) + &
tij_abcde(2, 2, 1, 1, k)*qp_j(2, 2) + &
tij_abcde(3, 2, 1, 1, k)*qp_j(3, 2) + &
tij_abcde(1, 3, 1, 1, k)*qp_j(1, 3) + &
tij_abcde(2, 3, 1, 1, k)*qp_j(2, 3) + &
tij_abcde(3, 3, 1, 1, k)*qp_j(3, 3))
tmp21 = qp_i(2, 1)*(tij_abcde(1, 1, 2, 1, k)*qp_j(1, 1) + &
tij_abcde(2, 1, 2, 1, k)*qp_j(2, 1) + &
tij_abcde(3, 1, 2, 1, k)*qp_j(3, 1) + &
tij_abcde(1, 2, 2, 1, k)*qp_j(1, 2) + &
tij_abcde(2, 2, 2, 1, k)*qp_j(2, 2) + &
tij_abcde(3, 2, 2, 1, k)*qp_j(3, 2) + &
tij_abcde(1, 3, 2, 1, k)*qp_j(1, 3) + &
tij_abcde(2, 3, 2, 1, k)*qp_j(2, 3) + &
tij_abcde(3, 3, 2, 1, k)*qp_j(3, 3))
tmp31 = qp_i(3, 1)*(tij_abcde(1, 1, 3, 1, k)*qp_j(1, 1) + &
tij_abcde(2, 1, 3, 1, k)*qp_j(2, 1) + &
tij_abcde(3, 1, 3, 1, k)*qp_j(3, 1) + &
tij_abcde(1, 2, 3, 1, k)*qp_j(1, 2) + &
tij_abcde(2, 2, 3, 1, k)*qp_j(2, 2) + &
tij_abcde(3, 2, 3, 1, k)*qp_j(3, 2) + &
tij_abcde(1, 3, 3, 1, k)*qp_j(1, 3) + &
tij_abcde(2, 3, 3, 1, k)*qp_j(2, 3) + &
tij_abcde(3, 3, 3, 1, k)*qp_j(3, 3))
tmp22 = qp_i(2, 2)*(tij_abcde(1, 1, 2, 2, k)*qp_j(1, 1) + &
tij_abcde(2, 1, 2, 2, k)*qp_j(2, 1) + &
tij_abcde(3, 1, 2, 2, k)*qp_j(3, 1) + &
tij_abcde(1, 2, 2, 2, k)*qp_j(1, 2) + &
tij_abcde(2, 2, 2, 2, k)*qp_j(2, 2) + &
tij_abcde(3, 2, 2, 2, k)*qp_j(3, 2) + &
tij_abcde(1, 3, 2, 2, k)*qp_j(1, 3) + &
tij_abcde(2, 3, 2, 2, k)*qp_j(2, 3) + &
tij_abcde(3, 3, 2, 2, k)*qp_j(3, 3))
tmp32 = qp_i(3, 2)*(tij_abcde(1, 1, 3, 2, k)*qp_j(1, 1) + &
tij_abcde(2, 1, 3, 2, k)*qp_j(2, 1) + &
tij_abcde(3, 1, 3, 2, k)*qp_j(3, 1) + &
tij_abcde(1, 2, 3, 2, k)*qp_j(1, 2) + &
tij_abcde(2, 2, 3, 2, k)*qp_j(2, 2) + &
tij_abcde(3, 2, 3, 2, k)*qp_j(3, 2) + &
tij_abcde(1, 3, 3, 2, k)*qp_j(1, 3) + &
tij_abcde(2, 3, 3, 2, k)*qp_j(2, 3) + &
tij_abcde(3, 3, 3, 2, k)*qp_j(3, 3))
tmp33 = qp_i(3, 3)*(tij_abcde(1, 1, 3, 3, k)*qp_j(1, 1) + &
tij_abcde(2, 1, 3, 3, k)*qp_j(2, 1) + &
tij_abcde(3, 1, 3, 3, k)*qp_j(3, 1) + &
tij_abcde(1, 2, 3, 3, k)*qp_j(1, 2) + &
tij_abcde(2, 2, 3, 3, k)*qp_j(2, 2) + &
tij_abcde(3, 2, 3, 3, k)*qp_j(3, 2) + &
tij_abcde(1, 3, 3, 3, k)*qp_j(1, 3) + &
tij_abcde(2, 3, 3, 3, k)*qp_j(2, 3) + &
tij_abcde(3, 3, 3, 3, k)*qp_j(3, 3))
tmp12 = tmp21
tmp13 = tmp31
tmp23 = tmp32
fr(k) = fr(k) - fac*(tmp11 + tmp12 + tmp13 + &
tmp21 + tmp22 + tmp23 + &
tmp31 + tmp32 + tmp33)
END DO
END IF
! Electric field
IF (do_efield) THEN
fac = 1.0_dp/3.0_dp
! Potential
IF (do_efield0) THEN
ef0_i = ef0_i + fac*(tij_ab(1, 1)*qp_j(1, 1) + &
tij_ab(2, 1)*qp_j(2, 1) + &
tij_ab(3, 1)*qp_j(3, 1) + &
tij_ab(1, 2)*qp_j(1, 2) + &
tij_ab(2, 2)*qp_j(2, 2) + &
tij_ab(3, 2)*qp_j(3, 2) + &
tij_ab(1, 3)*qp_j(1, 3) + &
tij_ab(2, 3)*qp_j(2, 3) + &
tij_ab(3, 3)*qp_j(3, 3))
ef0_j = ef0_j + fac*(tij_ab(1, 1)*qp_i(1, 1) + &
tij_ab(2, 1)*qp_i(2, 1) + &
tij_ab(3, 1)*qp_i(3, 1) + &
tij_ab(1, 2)*qp_i(1, 2) + &
tij_ab(2, 2)*qp_i(2, 2) + &
tij_ab(3, 2)*qp_i(3, 2) + &
tij_ab(1, 3)*qp_i(1, 3) + &
tij_ab(2, 3)*qp_i(2, 3) + &
tij_ab(3, 3)*qp_i(3, 3))
END IF
! Electric field
IF (do_efield1) THEN
ef1_i(1) = ef1_i(1) - fac*(tij_abc(1, 1, 1)*qp_j(1, 1) + &
tij_abc(2, 1, 1)*qp_j(2, 1) + &
tij_abc(3, 1, 1)*qp_j(3, 1) + &
tij_abc(1, 2, 1)*qp_j(1, 2) + &
tij_abc(2, 2, 1)*qp_j(2, 2) + &
tij_abc(3, 2, 1)*qp_j(3, 2) + &
tij_abc(1, 3, 1)*qp_j(1, 3) + &
tij_abc(2, 3, 1)*qp_j(2, 3) + &
tij_abc(3, 3, 1)*qp_j(3, 3))
ef1_i(2) = ef1_i(2) - fac*(tij_abc(1, 1, 2)*qp_j(1, 1) + &
tij_abc(2, 1, 2)*qp_j(2, 1) + &
tij_abc(3, 1, 2)*qp_j(3, 1) + &
tij_abc(1, 2, 2)*qp_j(1, 2) + &
tij_abc(2, 2, 2)*qp_j(2, 2) + &
tij_abc(3, 2, 2)*qp_j(3, 2) + &
tij_abc(1, 3, 2)*qp_j(1, 3) + &
tij_abc(2, 3, 2)*qp_j(2, 3) + &
tij_abc(3, 3, 2)*qp_j(3, 3))
ef1_i(3) = ef1_i(3) - fac*(tij_abc(1, 1, 3)*qp_j(1, 1) + &
tij_abc(2, 1, 3)*qp_j(2, 1) + &
tij_abc(3, 1, 3)*qp_j(3, 1) + &
tij_abc(1, 2, 3)*qp_j(1, 2) + &
tij_abc(2, 2, 3)*qp_j(2, 2) + &
tij_abc(3, 2, 3)*qp_j(3, 2) + &
tij_abc(1, 3, 3)*qp_j(1, 3) + &
tij_abc(2, 3, 3)*qp_j(2, 3) + &
tij_abc(3, 3, 3)*qp_j(3, 3))
ef1_j(1) = ef1_j(1) + fac*(tij_abc(1, 1, 1)*qp_i(1, 1) + &
tij_abc(2, 1, 1)*qp_i(2, 1) + &
tij_abc(3, 1, 1)*qp_i(3, 1) + &
tij_abc(1, 2, 1)*qp_i(1, 2) + &
tij_abc(2, 2, 1)*qp_i(2, 2) + &
tij_abc(3, 2, 1)*qp_i(3, 2) + &
tij_abc(1, 3, 1)*qp_i(1, 3) + &
tij_abc(2, 3, 1)*qp_i(2, 3) + &
tij_abc(3, 3, 1)*qp_i(3, 3))
ef1_j(2) = ef1_j(2) + fac*(tij_abc(1, 1, 2)*qp_i(1, 1) + &
tij_abc(2, 1, 2)*qp_i(2, 1) + &
tij_abc(3, 1, 2)*qp_i(3, 1) + &
tij_abc(1, 2, 2)*qp_i(1, 2) + &
tij_abc(2, 2, 2)*qp_i(2, 2) + &
tij_abc(3, 2, 2)*qp_i(3, 2) + &
tij_abc(1, 3, 2)*qp_i(1, 3) + &
tij_abc(2, 3, 2)*qp_i(2, 3) + &
tij_abc(3, 3, 2)*qp_i(3, 3))
ef1_j(3) = ef1_j(3) + fac*(tij_abc(1, 1, 3)*qp_i(1, 1) + &
tij_abc(2, 1, 3)*qp_i(2, 1) + &
tij_abc(3, 1, 3)*qp_i(3, 1) + &
tij_abc(1, 2, 3)*qp_i(1, 2) + &
tij_abc(2, 2, 3)*qp_i(2, 2) + &
tij_abc(3, 2, 3)*qp_i(3, 2) + &
tij_abc(1, 3, 3)*qp_i(1, 3) + &
tij_abc(2, 3, 3)*qp_i(2, 3) + &
tij_abc(3, 3, 3)*qp_i(3, 3))
END IF
! Electric field gradient
IF (do_efield2) THEN
tmp11 = fac*(tij_abcd(1, 1, 1, 1)*qp_j(1, 1) + &
tij_abcd(2, 1, 1, 1)*qp_j(2, 1) + &
tij_abcd(3, 1, 1, 1)*qp_j(3, 1) + &
tij_abcd(1, 2, 1, 1)*qp_j(1, 2) + &
tij_abcd(2, 2, 1, 1)*qp_j(2, 2) + &
tij_abcd(3, 2, 1, 1)*qp_j(3, 2) + &
tij_abcd(1, 3, 1, 1)*qp_j(1, 3) + &
tij_abcd(2, 3, 1, 1)*qp_j(2, 3) + &
tij_abcd(3, 3, 1, 1)*qp_j(3, 3))
tmp12 = fac*(tij_abcd(1, 1, 1, 2)*qp_j(1, 1) + &
tij_abcd(2, 1, 1, 2)*qp_j(2, 1) + &
tij_abcd(3, 1, 1, 2)*qp_j(3, 1) + &
tij_abcd(1, 2, 1, 2)*qp_j(1, 2) + &
tij_abcd(2, 2, 1, 2)*qp_j(2, 2) + &
tij_abcd(3, 2, 1, 2)*qp_j(3, 2) + &
tij_abcd(1, 3, 1, 2)*qp_j(1, 3) + &
tij_abcd(2, 3, 1, 2)*qp_j(2, 3) + &
tij_abcd(3, 3, 1, 2)*qp_j(3, 3))
tmp13 = fac*(tij_abcd(1, 1, 1, 3)*qp_j(1, 1) + &
tij_abcd(2, 1, 1, 3)*qp_j(2, 1) + &
tij_abcd(3, 1, 1, 3)*qp_j(3, 1) + &
tij_abcd(1, 2, 1, 3)*qp_j(1, 2) + &
tij_abcd(2, 2, 1, 3)*qp_j(2, 2) + &
tij_abcd(3, 2, 1, 3)*qp_j(3, 2) + &
tij_abcd(1, 3, 1, 3)*qp_j(1, 3) + &
tij_abcd(2, 3, 1, 3)*qp_j(2, 3) + &
tij_abcd(3, 3, 1, 3)*qp_j(3, 3))
tmp22 = fac*(tij_abcd(1, 1, 2, 2)*qp_j(1, 1) + &
tij_abcd(2, 1, 2, 2)*qp_j(2, 1) + &
tij_abcd(3, 1, 2, 2)*qp_j(3, 1) + &
tij_abcd(1, 2, 2, 2)*qp_j(1, 2) + &
tij_abcd(2, 2, 2, 2)*qp_j(2, 2) + &
tij_abcd(3, 2, 2, 2)*qp_j(3, 2) + &
tij_abcd(1, 3, 2, 2)*qp_j(1, 3) + &
tij_abcd(2, 3, 2, 2)*qp_j(2, 3) + &
tij_abcd(3, 3, 2, 2)*qp_j(3, 3))
tmp23 = fac*(tij_abcd(1, 1, 2, 3)*qp_j(1, 1) + &
tij_abcd(2, 1, 2, 3)*qp_j(2, 1) + &
tij_abcd(3, 1, 2, 3)*qp_j(3, 1) + &
tij_abcd(1, 2, 2, 3)*qp_j(1, 2) + &
tij_abcd(2, 2, 2, 3)*qp_j(2, 2) + &
tij_abcd(3, 2, 2, 3)*qp_j(3, 2) + &
tij_abcd(1, 3, 2, 3)*qp_j(1, 3) + &
tij_abcd(2, 3, 2, 3)*qp_j(2, 3) + &
tij_abcd(3, 3, 2, 3)*qp_j(3, 3))
tmp33 = fac*(tij_abcd(1, 1, 3, 3)*qp_j(1, 1) + &
tij_abcd(2, 1, 3, 3)*qp_j(2, 1) + &
tij_abcd(3, 1, 3, 3)*qp_j(3, 1) + &
tij_abcd(1, 2, 3, 3)*qp_j(1, 2) + &
tij_abcd(2, 2, 3, 3)*qp_j(2, 2) + &
tij_abcd(3, 2, 3, 3)*qp_j(3, 2) + &
tij_abcd(1, 3, 3, 3)*qp_j(1, 3) + &
tij_abcd(2, 3, 3, 3)*qp_j(2, 3) + &
tij_abcd(3, 3, 3, 3)*qp_j(3, 3))
ef2_i(1, 1) = ef2_i(1, 1) - tmp11
ef2_i(1, 2) = ef2_i(1, 2) - tmp12
ef2_i(1, 3) = ef2_i(1, 3) - tmp13
ef2_i(2, 1) = ef2_i(2, 1) - tmp12
ef2_i(2, 2) = ef2_i(2, 2) - tmp22
ef2_i(2, 3) = ef2_i(2, 3) - tmp23
ef2_i(3, 1) = ef2_i(3, 1) - tmp13
ef2_i(3, 2) = ef2_i(3, 2) - tmp23
ef2_i(3, 3) = ef2_i(3, 3) - tmp33
tmp11 = fac*(tij_abcd(1, 1, 1, 1)*qp_i(1, 1) + &
tij_abcd(2, 1, 1, 1)*qp_i(2, 1) + &
tij_abcd(3, 1, 1, 1)*qp_i(3, 1) + &
tij_abcd(1, 2, 1, 1)*qp_i(1, 2) + &
tij_abcd(2, 2, 1, 1)*qp_i(2, 2) + &
tij_abcd(3, 2, 1, 1)*qp_i(3, 2) + &
tij_abcd(1, 3, 1, 1)*qp_i(1, 3) + &
tij_abcd(2, 3, 1, 1)*qp_i(2, 3) + &
tij_abcd(3, 3, 1, 1)*qp_i(3, 3))
tmp12 = fac*(tij_abcd(1, 1, 1, 2)*qp_i(1, 1) + &
tij_abcd(2, 1, 1, 2)*qp_i(2, 1) + &
tij_abcd(3, 1, 1, 2)*qp_i(3, 1) + &
tij_abcd(1, 2, 1, 2)*qp_i(1, 2) + &
tij_abcd(2, 2, 1, 2)*qp_i(2, 2) + &
tij_abcd(3, 2, 1, 2)*qp_i(3, 2) + &
tij_abcd(1, 3, 1, 2)*qp_i(1, 3) + &
tij_abcd(2, 3, 1, 2)*qp_i(2, 3) + &
tij_abcd(3, 3, 1, 2)*qp_i(3, 3))
tmp13 = fac*(tij_abcd(1, 1, 1, 3)*qp_i(1, 1) + &
tij_abcd(2, 1, 1, 3)*qp_i(2, 1) + &
tij_abcd(3, 1, 1, 3)*qp_i(3, 1) + &
tij_abcd(1, 2, 1, 3)*qp_i(1, 2) + &
tij_abcd(2, 2, 1, 3)*qp_i(2, 2) + &
tij_abcd(3, 2, 1, 3)*qp_i(3, 2) + &
tij_abcd(1, 3, 1, 3)*qp_i(1, 3) + &
tij_abcd(2, 3, 1, 3)*qp_i(2, 3) + &
tij_abcd(3, 3, 1, 3)*qp_i(3, 3))
tmp22 = fac*(tij_abcd(1, 1, 2, 2)*qp_i(1, 1) + &
tij_abcd(2, 1, 2, 2)*qp_i(2, 1) + &
tij_abcd(3, 1, 2, 2)*qp_i(3, 1) + &
tij_abcd(1, 2, 2, 2)*qp_i(1, 2) + &
tij_abcd(2, 2, 2, 2)*qp_i(2, 2) + &
tij_abcd(3, 2, 2, 2)*qp_i(3, 2) + &
tij_abcd(1, 3, 2, 2)*qp_i(1, 3) + &
tij_abcd(2, 3, 2, 2)*qp_i(2, 3) + &
tij_abcd(3, 3, 2, 2)*qp_i(3, 3))
tmp23 = fac*(tij_abcd(1, 1, 2, 3)*qp_i(1, 1) + &
tij_abcd(2, 1, 2, 3)*qp_i(2, 1) + &
tij_abcd(3, 1, 2, 3)*qp_i(3, 1) + &
tij_abcd(1, 2, 2, 3)*qp_i(1, 2) + &
tij_abcd(2, 2, 2, 3)*qp_i(2, 2) + &
tij_abcd(3, 2, 2, 3)*qp_i(3, 2) + &
tij_abcd(1, 3, 2, 3)*qp_i(1, 3) + &
tij_abcd(2, 3, 2, 3)*qp_i(2, 3) + &
tij_abcd(3, 3, 2, 3)*qp_i(3, 3))
tmp33 = fac*(tij_abcd(1, 1, 3, 3)*qp_i(1, 1) + &
tij_abcd(2, 1, 3, 3)*qp_i(2, 1) + &
tij_abcd(3, 1, 3, 3)*qp_i(3, 1) + &
tij_abcd(1, 2, 3, 3)*qp_i(1, 2) + &
tij_abcd(2, 2, 3, 3)*qp_i(2, 2) + &
tij_abcd(3, 2, 3, 3)*qp_i(3, 2) + &
tij_abcd(1, 3, 3, 3)*qp_i(1, 3) + &
tij_abcd(2, 3, 3, 3)*qp_i(2, 3) + &
tij_abcd(3, 3, 3, 3)*qp_i(3, 3))
ef2_j(1, 1) = ef2_j(1, 1) - tmp11
ef2_j(1, 2) = ef2_j(1, 2) - tmp12
ef2_j(1, 3) = ef2_j(1, 3) - tmp13
ef2_j(2, 1) = ef2_j(2, 1) - tmp12
ef2_j(2, 2) = ef2_j(2, 2) - tmp22
ef2_j(2, 3) = ef2_j(2, 3) - tmp23
ef2_j(3, 1) = ef2_j(3, 1) - tmp13
ef2_j(3, 2) = ef2_j(3, 2) - tmp23
ef2_j(3, 3) = ef2_j(3, 3) - tmp33
END IF
END IF
END IF
IF (task(3, 2)) THEN
! Quadrupole - Dipole
fac = 1.0_dp/3.0_dp
! Dipole i (locally B) - Quadrupole j (locally A)
tmp_ij = dp_i(1)*(tij_abc(1, 1, 1)*qp_j(1, 1) + &
tij_abc(2, 1, 1)*qp_j(2, 1) + &
tij_abc(3, 1, 1)*qp_j(3, 1) + &
tij_abc(1, 2, 1)*qp_j(1, 2) + &
tij_abc(2, 2, 1)*qp_j(2, 2) + &
tij_abc(3, 2, 1)*qp_j(3, 2) + &
tij_abc(1, 3, 1)*qp_j(1, 3) + &
tij_abc(2, 3, 1)*qp_j(2, 3) + &
tij_abc(3, 3, 1)*qp_j(3, 3)) + &
dp_i(2)*(tij_abc(1, 1, 2)*qp_j(1, 1) + &
tij_abc(2, 1, 2)*qp_j(2, 1) + &
tij_abc(3, 1, 2)*qp_j(3, 1) + &
tij_abc(1, 2, 2)*qp_j(1, 2) + &
tij_abc(2, 2, 2)*qp_j(2, 2) + &
tij_abc(3, 2, 2)*qp_j(3, 2) + &
tij_abc(1, 3, 2)*qp_j(1, 3) + &
tij_abc(2, 3, 2)*qp_j(2, 3) + &
tij_abc(3, 3, 2)*qp_j(3, 3)) + &
dp_i(3)*(tij_abc(1, 1, 3)*qp_j(1, 1) + &
tij_abc(2, 1, 3)*qp_j(2, 1) + &
tij_abc(3, 1, 3)*qp_j(3, 1) + &
tij_abc(1, 2, 3)*qp_j(1, 2) + &
tij_abc(2, 2, 3)*qp_j(2, 2) + &
tij_abc(3, 2, 3)*qp_j(3, 2) + &
tij_abc(1, 3, 3)*qp_j(1, 3) + &
tij_abc(2, 3, 3)*qp_j(2, 3) + &
tij_abc(3, 3, 3)*qp_j(3, 3))
! Dipole j (locally A) - Quadrupole i (locally B)
tmp_ji = dp_j(1)*(tij_abc(1, 1, 1)*qp_i(1, 1) + &
tij_abc(2, 1, 1)*qp_i(2, 1) + &
tij_abc(3, 1, 1)*qp_i(3, 1) + &
tij_abc(1, 2, 1)*qp_i(1, 2) + &
tij_abc(2, 2, 1)*qp_i(2, 2) + &
tij_abc(3, 2, 1)*qp_i(3, 2) + &
tij_abc(1, 3, 1)*qp_i(1, 3) + &
tij_abc(2, 3, 1)*qp_i(2, 3) + &
tij_abc(3, 3, 1)*qp_i(3, 3)) + &
dp_j(2)*(tij_abc(1, 1, 2)*qp_i(1, 1) + &
tij_abc(2, 1, 2)*qp_i(2, 1) + &
tij_abc(3, 1, 2)*qp_i(3, 1) + &
tij_abc(1, 2, 2)*qp_i(1, 2) + &
tij_abc(2, 2, 2)*qp_i(2, 2) + &
tij_abc(3, 2, 2)*qp_i(3, 2) + &
tij_abc(1, 3, 2)*qp_i(1, 3) + &
tij_abc(2, 3, 2)*qp_i(2, 3) + &
tij_abc(3, 3, 2)*qp_i(3, 3)) + &
dp_j(3)*(tij_abc(1, 1, 3)*qp_i(1, 1) + &
tij_abc(2, 1, 3)*qp_i(2, 1) + &
tij_abc(3, 1, 3)*qp_i(3, 1) + &
tij_abc(1, 2, 3)*qp_i(1, 2) + &
tij_abc(2, 2, 3)*qp_i(2, 2) + &
tij_abc(3, 2, 3)*qp_i(3, 2) + &
tij_abc(1, 3, 3)*qp_i(1, 3) + &
tij_abc(2, 3, 3)*qp_i(2, 3) + &
tij_abc(3, 3, 3)*qp_i(3, 3))
tmp = fac*(tmp_ij - tmp_ji)
eloc = eloc + tmp
IF (do_forces .OR. do_stress) THEN
DO k = 1, 3
! Dipole i (locally B) - Quadrupole j (locally A)
tmp_ij = dp_i(1)*(tij_abcd(1, 1, 1, k)*qp_j(1, 1) + &
tij_abcd(2, 1, 1, k)*qp_j(2, 1) + &
tij_abcd(3, 1, 1, k)*qp_j(3, 1) + &
tij_abcd(1, 2, 1, k)*qp_j(1, 2) + &
tij_abcd(2, 2, 1, k)*qp_j(2, 2) + &
tij_abcd(3, 2, 1, k)*qp_j(3, 2) + &
tij_abcd(1, 3, 1, k)*qp_j(1, 3) + &
tij_abcd(2, 3, 1, k)*qp_j(2, 3) + &
tij_abcd(3, 3, 1, k)*qp_j(3, 3)) + &
dp_i(2)*(tij_abcd(1, 1, 2, k)*qp_j(1, 1) + &
tij_abcd(2, 1, 2, k)*qp_j(2, 1) + &
tij_abcd(3, 1, 2, k)*qp_j(3, 1) + &