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cp_ddapc_forces.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright (C) 2000 - 2020 CP2K developers group !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Density Derived atomic point charges from a QM calculation
!> (see J. Chem. Phys. Vol. 103 pp. 7422-7428)
!> \par History
!> 08.2005 created [tlaino]
!> \author Teodoro Laino
! **************************************************************************************************
MODULE cp_ddapc_forces
USE atomic_kind_types, ONLY: atomic_kind_type,&
get_atomic_kind_set
USE cell_types, ONLY: cell_type
USE cp_control_types, ONLY: ddapc_restraint_type
USE cp_para_types, ONLY: cp_para_env_type
USE input_constants, ONLY: do_ddapc_constraint,&
do_ddapc_restraint,&
weight_type_mass,&
weight_type_unit
USE input_section_types, ONLY: section_vals_type,&
section_vals_val_get
USE kinds, ONLY: dp
USE mathconstants, ONLY: fourpi,&
pi,&
rootpi,&
twopi
USE message_passing, ONLY: mp_sum
USE particle_types, ONLY: particle_type
USE pw_spline_utils, ONLY: Eval_d_Interp_Spl3_pbc
USE pw_types, ONLY: pw_type
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
USE qs_force_types, ONLY: qs_force_type
USE spherical_harmonics, ONLY: dlegendre,&
legendre
!NB for reducing results of calculations that use dq, which is now spread over nodes
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_ddapc_forces'
PUBLIC :: ewald_ddapc_force, &
reset_ch_pulay, &
evaluate_restraint_functional, &
restraint_functional_force, &
solvation_ddapc_force
CONTAINS
! **************************************************************************************************
!> \brief Evaluates the Ewald term E2 and E3 energy term for the decoupling/coupling
!> of periodic images
!> \param qs_env ...
!> \param coeff ...
!> \param apply_qmmm_periodic ...
!> \param factor ...
!> \param multipole_section ...
!> \param cell ...
!> \param particle_set ...
!> \param radii ...
!> \param dq ...
!> \param charges ...
!> \par History
!> 08.2005 created [tlaino]
!> \author Teodoro Laino
! **************************************************************************************************
RECURSIVE SUBROUTINE ewald_ddapc_force(qs_env, coeff, apply_qmmm_periodic, &
factor, multipole_section, cell, particle_set, radii, dq, charges)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(pw_type), POINTER :: coeff
LOGICAL, INTENT(IN) :: apply_qmmm_periodic
REAL(KIND=dp), INTENT(IN) :: factor
TYPE(section_vals_type), POINTER :: multipole_section
TYPE(cell_type), POINTER :: cell
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
REAL(KIND=dp), DIMENSION(:), POINTER :: radii
REAL(KIND=dp), DIMENSION(:, :, :), OPTIONAL, &
POINTER :: dq
REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: charges
CHARACTER(len=*), PARAMETER :: routineN = 'ewald_ddapc_force', &
routineP = moduleN//':'//routineN
INTEGER :: handle, ip1, ip2, iparticle1, &
iparticle2, k1, k2, k3, n_rep, nmax1, &
nmax2, nmax3, r1, r2, r3, rmax1, &
rmax2, rmax3
LOGICAL :: analyt
REAL(KIND=dp) :: alpha, eps, fac, fac3, fs, galpha, gsq, &
gsqi, ij_fac, q1t, q2t, r, r2tmp, &
rcut, rcut2, t1, t2, tol, tol1
REAL(KIND=dp), DIMENSION(3) :: drvec, fvec, gvec, ra, rvec
REAL(KIND=dp), DIMENSION(:, :), POINTER :: d_el, M
TYPE(cp_para_env_type), POINTER :: para_env
NULLIFY (d_el, M, para_env)
CALL timeset(routineN, handle)
CALL get_qs_env(qs_env, para_env=para_env)
CPASSERT(PRESENT(charges))
CPASSERT(ASSOCIATED(radii))
CPASSERT(cell%orthorhombic)
rcut = MIN(cell%hmat(1, 1), cell%hmat(2, 2), cell%hmat(3, 3))/2.0_dp
CALL section_vals_val_get(multipole_section, "RCUT", n_rep_val=n_rep)
IF (n_rep == 1) CALL section_vals_val_get(multipole_section, "RCUT", r_val=rcut)
CALL section_vals_val_get(multipole_section, "EWALD_PRECISION", r_val=eps)
CALL section_vals_val_get(multipole_section, "ANALYTICAL_GTERM", l_val=analyt)
rcut2 = rcut**2
!
! Setting-up parameters for Ewald summation
!
eps = MIN(ABS(eps), 0.5_dp)
tol = SQRT(ABS(LOG(eps*rcut)))
alpha = SQRT(ABS(LOG(eps*rcut*tol)))/rcut
galpha = 1.0_dp/(4.0_dp*alpha*alpha)
tol1 = SQRT(-LOG(eps*rcut*(2.0_dp*tol*alpha)**2))
nmax1 = NINT(0.25_dp + cell%hmat(1, 1)*alpha*tol1/pi)
nmax2 = NINT(0.25_dp + cell%hmat(2, 2)*alpha*tol1/pi)
nmax3 = NINT(0.25_dp + cell%hmat(3, 3)*alpha*tol1/pi)
rmax1 = CEILING(rcut/cell%hmat(1, 1))
rmax2 = CEILING(rcut/cell%hmat(2, 2))
rmax3 = CEILING(rcut/cell%hmat(3, 3))
ALLOCATE (d_el(3, SIZE(particle_set)))
d_el = 0.0_dp
fac = 1.e0_dp/cell%deth
fac3 = fac/8.0_dp
fvec = twopi/(/cell%hmat(1, 1), cell%hmat(2, 2), cell%hmat(3, 3)/)
!
DO iparticle1 = 1, SIZE(particle_set)
!NB parallelization
IF (MOD(iparticle1, para_env%num_pe) /= para_env%mepos) CYCLE
ip1 = (iparticle1 - 1)*SIZE(radii)
q1t = SUM(charges(ip1 + 1:ip1 + SIZE(radii)))
DO iparticle2 = 1, iparticle1
ij_fac = 1.0_dp
IF (iparticle1 == iparticle2) ij_fac = 0.5_dp
ip2 = (iparticle2 - 1)*SIZE(radii)
q2t = SUM(charges(ip2 + 1:ip2 + SIZE(radii)))
!
! Real-Space Contribution
!
rvec = particle_set(iparticle1)%r - particle_set(iparticle2)%r
IF (iparticle1 /= iparticle2) THEN
ra = rvec
r2tmp = DOT_PRODUCT(ra, ra)
IF (r2tmp <= rcut2) THEN
r = SQRT(r2tmp)
t1 = erfc(alpha*r)/r
drvec = ra/r*q1t*q2t*factor
t2 = -2.0_dp*alpha*EXP(-alpha*alpha*r*r)/(r*rootpi) - t1/r
d_el(1:3, iparticle1) = d_el(1:3, iparticle1) - t2*drvec
d_el(1:3, iparticle2) = d_el(1:3, iparticle2) + t2*drvec
END IF
END IF
DO r1 = -rmax1, rmax1
DO r2 = -rmax2, rmax2
DO r3 = -rmax3, rmax3
IF ((r1 == 0) .AND. (r2 == 0) .AND. (r3 == 0)) CYCLE
ra(1) = rvec(1) + cell%hmat(1, 1)*r1
ra(2) = rvec(2) + cell%hmat(2, 2)*r2
ra(3) = rvec(3) + cell%hmat(3, 3)*r3
r2tmp = DOT_PRODUCT(ra, ra)
IF (r2tmp <= rcut2) THEN
r = SQRT(r2tmp)
t1 = erfc(alpha*r)/r
drvec = ra/r*q1t*q2t*factor*ij_fac
t2 = -2.0_dp*alpha*EXP(-alpha*alpha*r*r)/(r*rootpi) - t1/r
d_el(1, iparticle1) = d_el(1, iparticle1) - t2*drvec(1)
d_el(2, iparticle1) = d_el(2, iparticle1) - t2*drvec(2)
d_el(3, iparticle1) = d_el(3, iparticle1) - t2*drvec(3)
d_el(1, iparticle2) = d_el(1, iparticle2) + t2*drvec(1)
d_el(2, iparticle2) = d_el(2, iparticle2) + t2*drvec(2)
d_el(3, iparticle2) = d_el(3, iparticle2) + t2*drvec(3)
END IF
END DO
END DO
END DO
!
! G-space Contribution
!
IF (analyt) THEN
DO k1 = 0, nmax1
DO k2 = -nmax2, nmax2
DO k3 = -nmax3, nmax3
IF (k1 == 0 .AND. k2 == 0 .AND. k3 == 0) CYCLE
fs = 2.0_dp; IF (k1 == 0) fs = 1.0_dp
gvec = fvec*(/REAL(k1, KIND=dp), REAL(k2, KIND=dp), REAL(k3, KIND=dp)/)
gsq = DOT_PRODUCT(gvec, gvec)
gsqi = fs/gsq
t1 = fac*gsqi*EXP(-galpha*gsq)
t2 = -SIN(DOT_PRODUCT(gvec, rvec))*t1*q1t*q2t*factor*fourpi
d_el(1:3, iparticle1) = d_el(1:3, iparticle1) - t2*gvec
d_el(1:3, iparticle2) = d_el(1:3, iparticle2) + t2*gvec
END DO
END DO
END DO
ELSE
gvec = Eval_d_Interp_Spl3_pbc(rvec, coeff)*q1t*q2t*factor*fourpi
d_el(1:3, iparticle1) = d_el(1:3, iparticle1) - gvec
d_el(1:3, iparticle2) = d_el(1:3, iparticle2) + gvec
END IF
IF (iparticle1 /= iparticle2) THEN
ra = rvec
r = SQRT(DOT_PRODUCT(ra, ra))
t2 = -1.0_dp/(r*r)*factor
drvec = ra/r*q1t*q2t
d_el(1:3, iparticle1) = d_el(1:3, iparticle1) + t2*drvec
d_el(1:3, iparticle2) = d_el(1:3, iparticle2) - t2*drvec
END IF
END DO ! iparticle2
END DO ! iparticle1
!NB parallelization
CALL mp_sum(d_el, para_env%group)
M => qs_env%cp_ddapc_env%Md
IF (apply_qmmm_periodic) M => qs_env%cp_ddapc_env%Mr
CALL cp_decpl_ddapc_forces(qs_env, M, charges, dq, d_el, particle_set)
DEALLOCATE (d_el)
CALL timestop(handle)
END SUBROUTINE ewald_ddapc_force
! **************************************************************************************************
!> \brief Evaluation of the pulay forces due to the fitted charge density
!> \param qs_env ...
!> \param M ...
!> \param charges ...
!> \param dq ...
!> \param d_el ...
!> \param particle_set ...
!> \par History
!> 08.2005 created [tlaino]
!> \author Teodoro Laino
! **************************************************************************************************
SUBROUTINE cp_decpl_ddapc_forces(qs_env, M, charges, dq, d_el, particle_set)
TYPE(qs_environment_type), POINTER :: qs_env
REAL(KIND=dp), DIMENSION(:, :), POINTER :: M
REAL(KIND=dp), DIMENSION(:), POINTER :: charges
REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: dq
REAL(KIND=dp), DIMENSION(:, :), POINTER :: d_el
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
CHARACTER(len=*), PARAMETER :: routineN = 'cp_decpl_ddapc_forces', &
routineP = moduleN//':'//routineN
INTEGER :: handle, i, iatom, ikind, j, k, natom
INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: uv
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: chf
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(cp_para_env_type), POINTER :: para_env
TYPE(qs_force_type), DIMENSION(:), POINTER :: force
NULLIFY (para_env)
CALL timeset(routineN, handle)
natom = SIZE(particle_set)
CALL get_qs_env(qs_env=qs_env, &
atomic_kind_set=atomic_kind_set, &
para_env=para_env, &
force=force)
ALLOCATE (atom_of_kind(natom))
ALLOCATE (kind_of(natom))
ALLOCATE (chf(3, natom))
CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, &
atom_of_kind=atom_of_kind, &
kind_of=kind_of)
ALLOCATE (uv(SIZE(M, 1)))
uv(:) = MATMUL(M, charges)
DO k = 1, natom
DO j = 1, 3
chf(j, k) = DOT_PRODUCT(uv, dq(:, k, j))
END DO
END DO
!NB now that get_ddapc returns dq that's spread over nodes, must reduce chf here
CALL mp_sum(chf, para_env%group)
DO iatom = 1, natom
ikind = kind_of(iatom)
i = atom_of_kind(iatom)
force(ikind)%ch_pulay(1:3, i) = force(ikind)%ch_pulay(1:3, i) + chf(1:3, iatom) + d_el(1:3, iatom)
END DO
DEALLOCATE (atom_of_kind)
DEALLOCATE (kind_of)
DEALLOCATE (chf)
DEALLOCATE (uv)
CALL timestop(handle)
END SUBROUTINE cp_decpl_ddapc_forces
! **************************************************************************************************
!> \brief Evaluation of the pulay forces due to the fitted charge density
!> \param qs_env ...
!> \par History
!> 08.2005 created [tlaino]
!> \author Teodoro Laino
! **************************************************************************************************
SUBROUTINE reset_ch_pulay(qs_env)
TYPE(qs_environment_type), POINTER :: qs_env
CHARACTER(len=*), PARAMETER :: routineN = 'reset_ch_pulay', routineP = moduleN//':'//routineN
INTEGER :: handle, ind
TYPE(qs_force_type), DIMENSION(:), POINTER :: force
CALL timeset(routineN, handle)
CALL get_qs_env(qs_env=qs_env, &
force=force)
DO ind = 1, SIZE(force)
force(ind)%ch_pulay = 0.0_dp
END DO
CALL timestop(handle)
END SUBROUTINE reset_ch_pulay
! **************************************************************************************************
!> \brief computes energy and derivatives given a set of charges
!> \param ddapc_restraint_control ...
!> \param n_gauss ...
!> \param uv derivate of energy wrt the corresponding charge entry
!> \param charges current value of the charges (one number for each gaussian used)
!>
!> \param energy_res energy due to the restraint
!> \par History
!> 02.2006 [Joost VandeVondele]
!> modified [Teo]
!> \note
!> should be easy to adapt for other specialized cases
! **************************************************************************************************
SUBROUTINE evaluate_restraint_functional(ddapc_restraint_control, n_gauss, uv, &
charges, energy_res)
TYPE(ddapc_restraint_type), INTENT(INOUT) :: ddapc_restraint_control
INTEGER, INTENT(in) :: n_gauss
REAL(KIND=dp), DIMENSION(:) :: uv
REAL(KIND=dp), DIMENSION(:), POINTER :: charges
REAL(KIND=dp), INTENT(INOUT) :: energy_res
CHARACTER(len=*), PARAMETER :: routineN = 'evaluate_restraint_functional', &
routineP = moduleN//':'//routineN
INTEGER :: I, ind
REAL(KIND=dp) :: dE, order_p
! order parameter (i.e. the sum of the charges of the selected atoms)
order_p = 0.0_dp
DO I = 1, ddapc_restraint_control%natoms
ind = (ddapc_restraint_control%atoms(I) - 1)*n_gauss
order_p = order_p + ddapc_restraint_control%coeff(I)*SUM(charges(ind + 1:ind + n_gauss))
ENDDO
ddapc_restraint_control%ddapc_order_p = order_p
SELECT CASE (ddapc_restraint_control%functional_form)
CASE (do_ddapc_restraint)
! the restraint energy
energy_res = ddapc_restraint_control%strength*(order_p - ddapc_restraint_control%target)**2.0_dp
! derivative of the energy
dE = 2.0_dp*ddapc_restraint_control%strength*(order_p - ddapc_restraint_control%target)
DO I = 1, ddapc_restraint_control%natoms
ind = (ddapc_restraint_control%atoms(I) - 1)*n_gauss
uv(ind + 1:ind + n_gauss) = dE*ddapc_restraint_control%coeff(I)
ENDDO
CASE (do_ddapc_constraint)
energy_res = ddapc_restraint_control%strength*(order_p - ddapc_restraint_control%target)
! derivative of the energy
DO I = 1, ddapc_restraint_control%natoms
ind = (ddapc_restraint_control%atoms(I) - 1)*n_gauss
uv(ind + 1:ind + n_gauss) = ddapc_restraint_control%strength*ddapc_restraint_control%coeff(I)
ENDDO
CASE DEFAULT
CPABORT("")
END SELECT
END SUBROUTINE evaluate_restraint_functional
! **************************************************************************************************
!> \brief computes derivatives for DDAPC restraint
!> \param qs_env ...
!> \param ddapc_restraint_control ...
!> \param dq ...
!> \param charges ...
!> \param n_gauss ...
!> \param particle_set ...
!> \par History
!> 02.2006 [Joost VandeVondele]
!> modified [Teo]
!> \note
!> should be easy to adapt for other specialized cases
! **************************************************************************************************
SUBROUTINE restraint_functional_force(qs_env, ddapc_restraint_control, dq, charges, &
n_gauss, particle_set)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(ddapc_restraint_type), INTENT(INOUT) :: ddapc_restraint_control
REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: dq
REAL(KIND=dp), DIMENSION(:), POINTER :: charges
INTEGER, INTENT(in) :: n_gauss
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
CHARACTER(len=*), PARAMETER :: routineN = 'restraint_functional_force', &
routineP = moduleN//':'//routineN
INTEGER :: handle, i, iatom, ikind, j, k, natom
INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of
REAL(kind=dp) :: dum
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: uv
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: chf
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(cp_para_env_type), POINTER :: para_env
TYPE(qs_force_type), DIMENSION(:), POINTER :: force
NULLIFY (para_env)
CALL timeset(routineN, handle)
natom = SIZE(particle_set)
CALL get_qs_env(qs_env=qs_env, &
atomic_kind_set=atomic_kind_set, &
para_env=para_env, &
force=force)
ALLOCATE (atom_of_kind(natom))
ALLOCATE (kind_of(natom))
ALLOCATE (chf(3, natom))
CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, &
atom_of_kind=atom_of_kind, &
kind_of=kind_of)
ALLOCATE (uv(SIZE(dq, 1)))
uv = 0.0_dp
CALL evaluate_restraint_functional(ddapc_restraint_control, n_gauss, uv, &
charges, dum)
DO k = 1, natom
DO j = 1, 3
chf(j, k) = DOT_PRODUCT(uv, dq(:, k, j))
END DO
END DO
!NB now that get_ddapc returns dq that's spread over nodes, must reduce chf here
CALL mp_sum(chf, para_env%group)
DO iatom = 1, natom
ikind = kind_of(iatom)
i = atom_of_kind(iatom)
force(ikind)%ch_pulay(1:3, i) = force(ikind)%ch_pulay(1:3, i) + chf(1:3, iatom)
END DO
DEALLOCATE (atom_of_kind)
DEALLOCATE (kind_of)
DEALLOCATE (chf)
DEALLOCATE (uv)
CALL timestop(handle)
END SUBROUTINE restraint_functional_force
! **************************************************************************************************
!> \brief Evaluates the electrostatic potential due to a simple solvation model
!> Spherical cavity in a dieletric medium
!> \param qs_env ...
!> \param solvation_section ...
!> \param particle_set ...
!> \param radii ...
!> \param dq ...
!> \param charges ...
!> \par History
!> 08.2006 created [tlaino]
!> \author Teodoro Laino
! **************************************************************************************************
SUBROUTINE solvation_ddapc_force(qs_env, solvation_section, particle_set, &
radii, dq, charges)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(section_vals_type), POINTER :: solvation_section
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
REAL(KIND=dp), DIMENSION(:), POINTER :: radii
REAL(KIND=dp), DIMENSION(:, :, :), OPTIONAL, &
POINTER :: dq
REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: charges
CHARACTER(len=*), PARAMETER :: routineN = 'solvation_ddapc_force', &
routineP = moduleN//':'//routineN
INTEGER :: i, ip1, ip2, iparticle1, iparticle2, l, &
lmax, n_rep1, n_rep2, weight
INTEGER, DIMENSION(:), POINTER :: list
LOGICAL :: fixed_center
REAL(KIND=dp) :: center(3), dcos1(3), dcos2(3), dpos1(3), dpos2(3), eps_in, eps_out, &
factor1(3), factor2(3), lr, mass, mycos, pos1, pos1i, pos2, pos2i, ptcos, q1t, q2t, &
r1(3), r1s, r2(3), r2s, Rs, rvec(3)
REAL(KIND=dp), DIMENSION(:), POINTER :: pos, R0
REAL(KIND=dp), DIMENSION(:, :), POINTER :: d_el, LocP, M
fixed_center = .FALSE.
NULLIFY (d_el, M)
eps_in = 1.0_dp
CALL section_vals_val_get(solvation_section, "EPS_OUT", r_val=eps_out)
CALL section_vals_val_get(solvation_section, "LMAX", i_val=lmax)
CALL section_vals_val_get(solvation_section, "SPHERE%RADIUS", r_val=Rs)
CALL section_vals_val_get(solvation_section, "SPHERE%CENTER%XYZ", n_rep_val=n_rep1)
IF (n_rep1 /= 0) THEN
CALL section_vals_val_get(solvation_section, "SPHERE%CENTER%XYZ", r_vals=R0)
center = R0
ELSE
CALL section_vals_val_get(solvation_section, "SPHERE%CENTER%ATOM_LIST", &
n_rep_val=n_rep2)
IF (n_rep2 /= 0) THEN
CALL section_vals_val_get(solvation_section, "SPHERE%CENTER%ATOM_LIST", i_vals=list)
CALL section_vals_val_get(solvation_section, "SPHERE%CENTER%WEIGHT_TYPE", i_val=weight)
ALLOCATE (R0(SIZE(list)))
SELECT CASE (weight)
CASE (weight_type_unit)
R0 = 0.0_dp
DO i = 1, SIZE(list)
R0 = R0 + particle_set(list(i))%r
END DO
R0 = R0/REAL(SIZE(list), KIND=dp)
CASE (weight_type_mass)
R0 = 0.0_dp
mass = 0.0_dp
DO i = 1, SIZE(list)
R0 = R0 + particle_set(list(i))%r*particle_set(list(i))%atomic_kind%mass
mass = mass + particle_set(list(i))%atomic_kind%mass
END DO
R0 = R0/mass
END SELECT
center = R0
DEALLOCATE (R0)
END IF
END IF
CPASSERT(n_rep1 /= 0 .OR. n_rep2 /= 0)
! Potential calculation
ALLOCATE (LocP(0:lmax, SIZE(particle_set)))
ALLOCATE (pos(SIZE(particle_set)))
ALLOCATE (d_el(3, SIZE(particle_set)))
d_el = 0.0_dp
! Determining the single atomic contribution to the dielectric dipole
DO i = 1, SIZE(particle_set)
rvec = particle_set(i)%r - center
r2s = DOT_PRODUCT(rvec, rvec)
r1s = SQRT(r2s)
LocP(:, i) = 0.0_dp
IF (r1s /= 0.0_dp) THEN
DO l = 0, lmax
LocP(l, i) = (r1s**l*REAL(l + 1, KIND=dp)*(eps_in - eps_out))/ &
(Rs**(2*l + 1)*eps_in*(REAL(l, KIND=dp)*eps_in + REAL(l + 1, KIND=dp)*eps_out))
END DO
END IF
pos(i) = r1s
END DO
! Computes the full derivatives of the interaction energy
DO iparticle1 = 1, SIZE(particle_set)
ip1 = (iparticle1 - 1)*SIZE(radii)
q1t = SUM(charges(ip1 + 1:ip1 + SIZE(radii)))
DO iparticle2 = 1, iparticle1
ip2 = (iparticle2 - 1)*SIZE(radii)
q2t = SUM(charges(ip2 + 1:ip2 + SIZE(radii)))
!
r1 = particle_set(iparticle1)%r - center
r2 = particle_set(iparticle2)%r - center
pos1 = pos(iparticle1)
pos2 = pos(iparticle2)
factor1 = 0.0_dp
factor2 = 0.0_dp
IF (pos1*pos2 /= 0.0_dp) THEN
pos1i = 1.0_dp/pos1
pos2i = 1.0_dp/pos2
dpos1 = pos1i*r1
dpos2 = pos2i*r2
ptcos = DOT_PRODUCT(r1, r2)
mycos = ptcos/(pos1*pos2)
IF (ABS(mycos) > 1.0_dp) mycos = SIGN(1.0_dp, mycos)
dcos1 = (r2*(pos1*pos2) - pos2*dpos1*ptcos)/(pos1*pos2)**2
dcos2 = (r1*(pos1*pos2) - pos1*dpos2*ptcos)/(pos1*pos2)**2
DO l = 1, lmax
lr = REAL(l, KIND=dp)
factor1 = factor1 + lr*LocP(l, iparticle2)*pos1**(l - 1)*legendre(mycos, l, 0)*dpos1 &
+ LocP(l, iparticle2)*pos1**l*dlegendre(mycos, l, 0)*dcos1
factor2 = factor2 + lr*LocP(l, iparticle1)*pos2**(l - 1)*legendre(mycos, l, 0)*dpos2 &
+ LocP(l, iparticle1)*pos2**l*dlegendre(mycos, l, 0)*dcos2
END DO
END IF
factor1 = factor1*q1t*q2t
factor2 = factor2*q1t*q2t
d_el(1:3, iparticle1) = d_el(1:3, iparticle1) + 0.5_dp*factor1
d_el(1:3, iparticle2) = d_el(1:3, iparticle2) + 0.5_dp*factor2
END DO
END DO
DEALLOCATE (pos)
DEALLOCATE (LocP)
M => qs_env%cp_ddapc_env%Ms
CALL cp_decpl_ddapc_forces(qs_env, M, charges, dq, d_el, particle_set)
DEALLOCATE (d_el)
END SUBROUTINE solvation_ddapc_force
END MODULE cp_ddapc_forces