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constraint.F
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constraint.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
!> Teodoro Laino [tlaino] 2007 - Extension to Intermolecular constraints
! **************************************************************************************************
MODULE constraint
USE atomic_kind_types, ONLY: atomic_kind_type,&
get_atomic_kind
USE cell_types, ONLY: cell_type
USE colvar_types, ONLY: colvar_counters
USE constraint_3x3, ONLY: rattle_3x3_ext,&
rattle_3x3_int,&
rattle_roll_3x3_ext,&
rattle_roll_3x3_int,&
shake_3x3_ext,&
shake_3x3_int,&
shake_roll_3x3_ext,&
shake_roll_3x3_int
USE constraint_4x6, ONLY: rattle_4x6_ext,&
rattle_4x6_int,&
rattle_roll_4x6_ext,&
rattle_roll_4x6_int,&
shake_4x6_ext,&
shake_4x6_int,&
shake_roll_4x6_ext,&
shake_roll_4x6_int
USE constraint_clv, ONLY: &
rattle_colv_ext, rattle_colv_int, rattle_roll_colv_ext, rattle_roll_colv_int, &
shake_colv_ext, shake_colv_int, shake_roll_colv_ext, shake_roll_colv_int, &
shake_update_colv_ext, shake_update_colv_int
USE constraint_util, ONLY: check_tol,&
get_roll_matrix,&
restore_temporary_set,&
update_temporary_set
USE constraint_vsite, ONLY: shake_vsite_ext,&
shake_vsite_int
USE cp_log_handling, ONLY: cp_to_string
USE distribution_1d_types, ONLY: distribution_1d_type
USE input_constants, ONLY: npt_f_ensemble,&
npt_i_ensemble,&
npt_ia_ensemble
USE input_section_types, ONLY: section_vals_get_subs_vals,&
section_vals_type
USE kinds, ONLY: default_string_length,&
dp
USE memory_utilities, ONLY: reallocate
USE message_passing, ONLY: mp_comm_type,&
mp_para_env_type
USE molecule_kind_types, ONLY: get_molecule_kind,&
get_molecule_kind_set,&
molecule_kind_type
USE molecule_types, ONLY: global_constraint_type,&
molecule_type
USE particle_types, ONLY: particle_type
USE simpar_types, ONLY: simpar_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
PUBLIC :: shake_control, &
rattle_control, &
shake_roll_control, &
rattle_roll_control, &
shake_update_targets
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'constraint'
INTEGER, PARAMETER, PRIVATE :: Max_Shake_Iter = 1000
CONTAINS
! **************************************************************************************************
!> \brief ...
!> \param gci ...
!> \param local_molecules ...
!> \param molecule_set ...
!> \param molecule_kind_set ...
!> \param particle_set ...
!> \param pos ...
!> \param vel ...
!> \param dt ...
!> \param shake_tol ...
!> \param log_unit ...
!> \param lagrange_mult ...
!> \param dump_lm ...
!> \param cell ...
!> \param group ...
!> \param local_particles ...
!> \par History
!> Teodoro Laino [tlaino] 2007 - Extension to Intermolecular constraints
! **************************************************************************************************
SUBROUTINE shake_control(gci, local_molecules, molecule_set, molecule_kind_set, &
particle_set, pos, vel, dt, shake_tol, log_unit, lagrange_mult, dump_lm, &
cell, group, local_particles)
TYPE(global_constraint_type), POINTER :: gci
TYPE(distribution_1d_type), POINTER :: local_molecules
TYPE(molecule_type), POINTER :: molecule_set(:)
TYPE(molecule_kind_type), POINTER :: molecule_kind_set(:)
TYPE(particle_type), POINTER :: particle_set(:)
REAL(KIND=dp), INTENT(INOUT) :: pos(:, :), vel(:, :)
REAL(kind=dp), INTENT(in) :: dt, shake_tol
INTEGER, INTENT(in) :: log_unit, lagrange_mult
LOGICAL, INTENT(IN) :: dump_lm
TYPE(cell_type), POINTER :: cell
CLASS(mp_comm_type), INTENT(in) :: group
TYPE(distribution_1d_type), POINTER :: local_particles
CHARACTER(LEN=*), PARAMETER :: routineN = 'shake_control'
INTEGER :: handle, i, ikind, imol, ishake_ext, &
ishake_int, k, n3x3con, n4x6con, &
nconstraint, nkind, nmol_per_kind, &
nvsitecon
LOGICAL :: do_ext_constraint
REAL(KIND=dp) :: int_max_sigma, mass, max_sigma
REAL(KIND=dp), DIMENSION(SIZE(pos, 2)) :: imass
TYPE(atomic_kind_type), POINTER :: atomic_kind
TYPE(colvar_counters) :: ncolv
TYPE(molecule_kind_type), POINTER :: molecule_kind
TYPE(molecule_type), POINTER :: molecule
CALL timeset(routineN, handle)
nkind = SIZE(molecule_kind_set)
DO k = 1, SIZE(pos, 2)
atomic_kind => particle_set(k)%atomic_kind
CALL get_atomic_kind(atomic_kind=atomic_kind, mass=mass)
imass(k) = 1.0_dp/MAX(mass, EPSILON(0.0_dp))
END DO
do_ext_constraint = (gci%ntot /= 0)
ishake_ext = 0
max_sigma = -1.0E+10_dp
Shake_Inter_Loop: DO WHILE ((ABS(max_sigma) >= shake_tol) .AND. (ishake_ext <= Max_Shake_Iter))
max_sigma = 0.0_dp
ishake_ext = ishake_ext + 1
! Intramolecular Constraints
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, ncolv=ncolv, &
ng3x3=n3x3con, ng4x6=n4x6con, &
nconstraint=nconstraint, nvsite=nvsitecon)
IF (nconstraint == 0) CYCLE
ishake_int = 0
int_max_sigma = -1.0E+10_dp
Shake_Intra_Loop: DO WHILE ((ABS(int_max_sigma) >= shake_tol) .AND. (ishake_int <= Max_Shake_Iter))
int_max_sigma = 0.0_dp
ishake_int = ishake_int + 1
! 3x3
IF (n3x3con /= 0) &
CALL shake_3x3_int(molecule, particle_set, pos, vel, dt, ishake_int, &
int_max_sigma)
! 4x6
IF (n4x6con /= 0) &
CALL shake_4x6_int(molecule, particle_set, pos, vel, dt, ishake_int, &
int_max_sigma)
! Collective Variables
IF (ncolv%ntot /= 0) &
CALL shake_colv_int(molecule, particle_set, pos, vel, dt, ishake_int, &
cell, imass, int_max_sigma)
END DO Shake_Intra_Loop
max_sigma = MAX(max_sigma, int_max_sigma)
CALL shake_int_info(log_unit, i, ishake_int, max_sigma)
! Virtual Site
IF (nvsitecon /= 0) &
CALL shake_vsite_int(molecule, pos)
END DO
END DO MOL
! Intermolecular constraints
IF (do_ext_constraint) THEN
CALL update_temporary_set(group, pos=pos, vel=vel)
! 3x3
IF (gci%ng3x3 /= 0) &
CALL shake_3x3_ext(gci, particle_set, pos, vel, dt, ishake_ext, &
max_sigma)
! 4x6
IF (gci%ng4x6 /= 0) &
CALL shake_4x6_ext(gci, particle_set, pos, vel, dt, ishake_ext, &
max_sigma)
! Collective Variables
IF (gci%ncolv%ntot /= 0) &
CALL shake_colv_ext(gci, particle_set, pos, vel, dt, ishake_ext, &
cell, imass, max_sigma)
! Virtual Site
IF (gci%nvsite /= 0) &
CALL shake_vsite_ext(gci, pos)
CALL restore_temporary_set(particle_set, local_particles, pos=pos, vel=vel)
END IF
CALL shake_ext_info(log_unit, ishake_ext, max_sigma)
END DO Shake_Inter_Loop
CALL dump_lagrange_mult(dump_lm, lagrange_mult, local_molecules, molecule_set, gci, &
molecule_kind_set, group, "S")
CALL timestop(handle)
END SUBROUTINE shake_control
! **************************************************************************************************
!> \brief ...
!> \param gci ...
!> \param local_molecules ...
!> \param molecule_set ...
!> \param molecule_kind_set ...
!> \param particle_set ...
!> \param vel ...
!> \param dt ...
!> \param rattle_tol ...
!> \param log_unit ...
!> \param lagrange_mult ...
!> \param dump_lm ...
!> \param cell ...
!> \param group ...
!> \param local_particles ...
!> \par History
!> Teodoro Laino [tlaino] 2007 - Extension to Intermolecular constraints
! **************************************************************************************************
SUBROUTINE rattle_control(gci, local_molecules, molecule_set, molecule_kind_set, &
particle_set, vel, dt, rattle_tol, log_unit, lagrange_mult, dump_lm, cell, group, &
local_particles)
TYPE(global_constraint_type), POINTER :: gci
TYPE(distribution_1d_type), POINTER :: local_molecules
TYPE(molecule_type), POINTER :: molecule_set(:)
TYPE(molecule_kind_type), POINTER :: molecule_kind_set(:)
TYPE(particle_type), POINTER :: particle_set(:)
REAL(KIND=dp), INTENT(INOUT) :: vel(:, :)
REAL(kind=dp), INTENT(in) :: dt, rattle_tol
INTEGER, INTENT(in) :: log_unit, lagrange_mult
LOGICAL, INTENT(IN) :: dump_lm
TYPE(cell_type), POINTER :: cell
CLASS(mp_comm_type), INTENT(in) :: group
TYPE(distribution_1d_type), POINTER :: local_particles
CHARACTER(LEN=*), PARAMETER :: routineN = 'rattle_control'
INTEGER :: handle, i, ikind, imol, irattle_ext, &
irattle_int, k, n3x3con, n4x6con, &
nconstraint, nkind, nmol_per_kind
LOGICAL :: do_ext_constraint
REAL(KIND=dp) :: int_max_sigma, mass, max_sigma
REAL(KIND=dp), DIMENSION(SIZE(vel, 2)) :: imass
TYPE(atomic_kind_type), POINTER :: atomic_kind
TYPE(colvar_counters) :: ncolv
TYPE(molecule_kind_type), POINTER :: molecule_kind
TYPE(molecule_type), POINTER :: molecule
CALL timeset(routineN, handle)
nkind = SIZE(molecule_kind_set)
DO k = 1, SIZE(vel, 2)
atomic_kind => particle_set(k)%atomic_kind
CALL get_atomic_kind(atomic_kind=atomic_kind, mass=mass)
imass(k) = 1.0_dp/MAX(mass, EPSILON(0.0_dp))
END DO
do_ext_constraint = (gci%ntot /= 0)
irattle_ext = 0
max_sigma = -1.0E+10_dp
Rattle_Inter_Loop: DO WHILE (ABS(max_sigma) >= rattle_tol)
max_sigma = 0.0_dp
irattle_ext = irattle_ext + 1
! Intramolecular Constraints
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, ncolv=ncolv, ng3x3=n3x3con, &
ng4x6=n4x6con, nconstraint=nconstraint)
IF (nconstraint == 0) CYCLE
irattle_int = 0
int_max_sigma = -1.0E+10_dp
Rattle_Intra_Loop: DO WHILE (ABS(int_max_sigma) >= rattle_tol)
int_max_sigma = 0.0_dp
irattle_int = irattle_int + 1
! 3x3
IF (n3x3con /= 0) &
CALL rattle_3x3_int(molecule, particle_set, vel, dt)
! 4x6
IF (n4x6con /= 0) &
CALL rattle_4x6_int(molecule, particle_set, vel, dt)
! Collective Variables
IF (ncolv%ntot /= 0) &
CALL rattle_colv_int(molecule, particle_set, vel, dt, &
irattle_int, cell, imass, int_max_sigma)
END DO Rattle_Intra_Loop
max_sigma = MAX(max_sigma, int_max_sigma)
CALL rattle_int_info(log_unit, i, irattle_int, max_sigma)
END DO
END DO MOL
! Intermolecular Constraints
IF (do_ext_constraint) THEN
CALL update_temporary_set(group, vel=vel)
! 3x3
IF (gci%ng3x3 /= 0) &
CALL rattle_3x3_ext(gci, particle_set, vel, dt)
! 4x6
IF (gci%ng4x6 /= 0) &
CALL rattle_4x6_ext(gci, particle_set, vel, dt)
! Collective Variables
IF (gci%ncolv%ntot /= 0) &
CALL rattle_colv_ext(gci, particle_set, vel, dt, &
irattle_ext, cell, imass, max_sigma)
CALL restore_temporary_set(particle_set, local_particles, vel=vel)
END IF
CALL rattle_ext_info(log_unit, irattle_ext, max_sigma)
END DO Rattle_Inter_Loop
CALL dump_lagrange_mult(dump_lm, lagrange_mult, local_molecules, molecule_set, gci, &
molecule_kind_set, group, "R")
CALL timestop(handle)
END SUBROUTINE rattle_control
! **************************************************************************************************
!> \brief ...
!> \param gci ...
!> \param local_molecules ...
!> \param molecule_set ...
!> \param molecule_kind_set ...
!> \param particle_set ...
!> \param pos ...
!> \param vel ...
!> \param dt ...
!> \param simpar ...
!> \param roll_tol ...
!> \param iroll ...
!> \param vector_r ...
!> \param vector_v ...
!> \param group ...
!> \param u ...
!> \param cell ...
!> \param local_particles ...
!> \par History
!> Teodoro Laino [tlaino] 2007 - Extension to Intermolecular constraints
! **************************************************************************************************
SUBROUTINE shake_roll_control(gci, local_molecules, molecule_set, &
molecule_kind_set, particle_set, pos, vel, dt, simpar, roll_tol, iroll, &
vector_r, vector_v, group, u, cell, local_particles)
TYPE(global_constraint_type), POINTER :: gci
TYPE(distribution_1d_type), POINTER :: local_molecules
TYPE(molecule_type), POINTER :: molecule_set(:)
TYPE(molecule_kind_type), POINTER :: molecule_kind_set(:)
TYPE(particle_type), POINTER :: particle_set(:)
REAL(KIND=dp), INTENT(INOUT) :: pos(:, :), vel(:, :)
REAL(KIND=dp), INTENT(IN) :: dt
TYPE(simpar_type), INTENT(IN) :: simpar
REAL(KIND=dp), INTENT(OUT) :: roll_tol
INTEGER, INTENT(INOUT) :: iroll
REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: vector_r, vector_v
CLASS(mp_comm_type), INTENT(IN) :: group
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN), &
OPTIONAL :: u
TYPE(cell_type), POINTER :: cell
TYPE(distribution_1d_type), POINTER :: local_particles
CHARACTER(LEN=*), PARAMETER :: routineN = 'shake_roll_control'
INTEGER :: handle, i, ikind, imol, ishake_ext, ishake_int, k, lagrange_mult, log_unit, &
n3x3con, n4x6con, nconstraint, nkind, nmol_per_kind, nvsitecon
LOGICAL :: do_ext_constraint, dump_lm
REAL(KIND=dp) :: int_max_sigma, mass, max_sigma, shake_tol
REAL(KIND=dp), DIMENSION(3, 3) :: r_shake, v_shake
REAL(KIND=dp), DIMENSION(SIZE(pos, 2)) :: imass
TYPE(atomic_kind_type), POINTER :: atomic_kind
TYPE(colvar_counters) :: ncolv
TYPE(molecule_kind_type), POINTER :: molecule_kind
TYPE(molecule_type), POINTER :: molecule
CALL timeset(routineN, handle)
nkind = SIZE(molecule_kind_set)
shake_tol = simpar%shake_tol
log_unit = simpar%info_constraint
lagrange_mult = simpar%lagrange_multipliers
dump_lm = simpar%dump_lm
! setting up for roll
IF (simpar%ensemble == npt_i_ensemble .OR. simpar%ensemble == npt_ia_ensemble) THEN
CALL get_roll_matrix('SHAKE', r_shake, v_shake, vector_r, vector_v)
ELSE IF (simpar%ensemble == npt_f_ensemble) THEN
CALL get_roll_matrix('SHAKE', r_shake, v_shake, vector_r, vector_v, u)
END IF
DO k = 1, SIZE(pos, 2)
atomic_kind => particle_set(k)%atomic_kind
CALL get_atomic_kind(atomic_kind=atomic_kind, mass=mass)
imass(k) = 1.0_dp/MAX(mass, EPSILON(0.0_dp))
END DO
do_ext_constraint = (gci%ntot /= 0)
ishake_ext = 0
max_sigma = -1.0E+10_dp
Shake_Inter_Loop: DO WHILE (ABS(max_sigma) >= shake_tol)
max_sigma = 0.0_dp
ishake_ext = ishake_ext + 1
! Intramolecular Constraints
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, ncolv=ncolv, &
ng3x3=n3x3con, ng4x6=n4x6con, &
nconstraint=nconstraint, nvsite=nvsitecon)
IF (nconstraint == 0) CYCLE
ishake_int = 0
int_max_sigma = -1.0E+10_dp
Shake_Roll_Intra_Loop: DO WHILE (ABS(int_max_sigma) >= shake_tol)
int_max_sigma = 0.0_dp
ishake_int = ishake_int + 1
! 3x3
IF (n3x3con /= 0) &
CALL shake_roll_3x3_int(molecule, particle_set, pos, vel, r_shake, &
v_shake, dt, ishake_int, int_max_sigma)
! 4x6
IF (n4x6con /= 0) &
CALL shake_roll_4x6_int(molecule, particle_set, pos, vel, r_shake, &
dt, ishake_int, int_max_sigma)
! Collective Variables
IF (ncolv%ntot /= 0) &
CALL shake_roll_colv_int(molecule, particle_set, pos, vel, r_shake, &
v_shake, dt, ishake_int, cell, imass, int_max_sigma)
END DO Shake_Roll_Intra_Loop
max_sigma = MAX(max_sigma, int_max_sigma)
CALL shake_int_info(log_unit, i, ishake_int, max_sigma)
! Virtual Site
IF (nvsitecon /= 0) THEN
CPABORT("Virtual Site Constraint/Restraint not implemented for SHAKE_ROLL!")
END IF
END DO
END DO MOL
! Intermolecular constraints
IF (do_ext_constraint) THEN
CALL update_temporary_set(group, pos=pos, vel=vel)
! 3x3
IF (gci%ng3x3 /= 0) &
CALL shake_roll_3x3_ext(gci, particle_set, pos, vel, r_shake, &
v_shake, dt, ishake_ext, max_sigma)
! 4x6
IF (gci%ng4x6 /= 0) &
CALL shake_roll_4x6_ext(gci, particle_set, pos, vel, r_shake, &
dt, ishake_ext, max_sigma)
! Collective Variables
IF (gci%ncolv%ntot /= 0) &
CALL shake_roll_colv_ext(gci, particle_set, pos, vel, r_shake, &
v_shake, dt, ishake_ext, cell, imass, max_sigma)
! Virtual Site
IF (gci%nvsite /= 0) &
CPABORT("Virtual Site Constraint/Restraint not implemented for SHAKE_ROLL!")
CALL restore_temporary_set(particle_set, local_particles, pos=pos, vel=vel)
END IF
CALL shake_ext_info(log_unit, ishake_ext, max_sigma)
END DO Shake_Inter_Loop
CALL dump_lagrange_mult(dump_lm, lagrange_mult, local_molecules, molecule_set, gci, &
molecule_kind_set, group, "S")
CALL check_tol(roll_tol, iroll, 'SHAKE', r_shake)
CALL timestop(handle)
END SUBROUTINE shake_roll_control
! **************************************************************************************************
!> \brief ...
!> \param gci ...
!> \param local_molecules ...
!> \param molecule_set ...
!> \param molecule_kind_set ...
!> \param particle_set ...
!> \param vel ...
!> \param dt ...
!> \param simpar ...
!> \param vector ...
!> \param veps ...
!> \param roll_tol ...
!> \param iroll ...
!> \param para_env ...
!> \param u ...
!> \param cell ...
!> \param local_particles ...
!> \par History
!> Teodoro Laino [tlaino] 2007 - Extension to Intermolecular constraints
! **************************************************************************************************
SUBROUTINE rattle_roll_control(gci, local_molecules, molecule_set, &
molecule_kind_set, particle_set, vel, dt, simpar, vector, &
veps, roll_tol, iroll, para_env, u, cell, local_particles)
TYPE(global_constraint_type), POINTER :: gci
TYPE(distribution_1d_type), POINTER :: local_molecules
TYPE(molecule_type), POINTER :: molecule_set(:)
TYPE(molecule_kind_type), POINTER :: molecule_kind_set(:)
TYPE(particle_type), POINTER :: particle_set(:)
REAL(KIND=dp), INTENT(INOUT) :: vel(:, :)
REAL(KIND=dp), INTENT(IN) :: dt
TYPE(simpar_type), INTENT(IN) :: simpar
REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: vector
REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: veps
REAL(KIND=dp), INTENT(OUT) :: roll_tol
INTEGER, INTENT(INOUT) :: iroll
TYPE(mp_para_env_type), INTENT(IN) :: para_env
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN), &
OPTIONAL :: u
TYPE(cell_type), POINTER :: cell
TYPE(distribution_1d_type), POINTER :: local_particles
CHARACTER(LEN=*), PARAMETER :: routineN = 'rattle_roll_control'
INTEGER :: handle, i, ikind, imol, irattle_ext, irattle_int, k, lagrange_mult, log_unit, &
n3x3con, n4x6con, nconstraint, nkind, nmol_per_kind
LOGICAL :: do_ext_constraint, dump_lm
REAL(KIND=dp) :: int_max_sigma, mass, max_sigma, &
rattle_tol
REAL(KIND=dp), DIMENSION(3, 3) :: r_rattle
REAL(KIND=dp), DIMENSION(SIZE(vel, 2)) :: imass
TYPE(atomic_kind_type), POINTER :: atomic_kind
TYPE(colvar_counters) :: ncolv
TYPE(molecule_kind_type), POINTER :: molecule_kind
TYPE(molecule_type), POINTER :: molecule
CALL timeset(routineN, handle)
! initialize locals
nkind = SIZE(molecule_kind_set)
rattle_tol = simpar%shake_tol
log_unit = simpar%info_constraint
lagrange_mult = simpar%lagrange_multipliers
dump_lm = simpar%dump_lm
! setting up for roll
IF (simpar%ensemble == npt_i_ensemble .OR. simpar%ensemble == npt_ia_ensemble) THEN
CALL get_roll_matrix('RATTLE', v_shake=r_rattle, vector_v=vector)
ELSE IF (simpar%ensemble == npt_f_ensemble) THEN
CALL get_roll_matrix('RATTLE', v_shake=r_rattle, vector_v=vector, u=u)
END IF
DO k = 1, SIZE(vel, 2)
atomic_kind => particle_set(k)%atomic_kind
CALL get_atomic_kind(atomic_kind=atomic_kind, mass=mass)
imass(k) = 1.0_dp/MAX(mass, EPSILON(0.0_dp))
END DO
do_ext_constraint = (gci%ntot /= 0)
irattle_ext = 0
max_sigma = -1.0E+10_dp
Rattle_Inter_Loop: DO WHILE (ABS(max_sigma) >= rattle_tol)
max_sigma = 0.0_dp
irattle_ext = irattle_ext + 1
! Intramolecular Constraints
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, ncolv=ncolv, &
ng3x3=n3x3con, ng4x6=n4x6con, &
nconstraint=nconstraint)
IF (nconstraint == 0) CYCLE
int_max_sigma = -1.0E+10_dp
irattle_int = 0
Rattle_Roll_Intramolecular: DO WHILE (ABS(int_max_sigma) >= rattle_tol)
int_max_sigma = 0.0_dp
irattle_int = irattle_int + 1
! 3x3
IF (n3x3con /= 0) &
CALL rattle_roll_3x3_int(molecule, particle_set, vel, r_rattle, dt, &
veps)
! 4x6
IF (n4x6con /= 0) &
CALL rattle_roll_4x6_int(molecule, particle_set, vel, r_rattle, dt, &
veps)
! Collective Variables
IF (ncolv%ntot /= 0) &
CALL rattle_roll_colv_int(molecule, particle_set, vel, r_rattle, dt, &
irattle_int, veps, cell, imass, int_max_sigma)
END DO Rattle_Roll_Intramolecular
max_sigma = MAX(max_sigma, int_max_sigma)
CALL rattle_int_info(log_unit, i, irattle_int, max_sigma)
END DO
END DO MOL
! Intermolecular Constraints
IF (do_ext_constraint) THEN
CALL update_temporary_set(para_env, vel=vel)
! 3x3
IF (gci%ng3x3 /= 0) &
CALL rattle_roll_3x3_ext(gci, particle_set, vel, r_rattle, dt, &
veps)
! 4x6
IF (gci%ng4x6 /= 0) &
CALL rattle_roll_4x6_ext(gci, particle_set, vel, r_rattle, dt, &
veps)
! Collective Variables
IF (gci%ncolv%ntot /= 0) &
CALL rattle_roll_colv_ext(gci, particle_set, vel, r_rattle, dt, &
irattle_ext, veps, cell, imass, max_sigma)
CALL restore_temporary_set(particle_set, local_particles, vel=vel)
END IF
CALL rattle_ext_info(log_unit, irattle_ext, max_sigma)
END DO Rattle_Inter_Loop
CALL dump_lagrange_mult(dump_lm, lagrange_mult, local_molecules, molecule_set, gci, &
molecule_kind_set, para_env, "R")
CALL check_tol(roll_tol, iroll, 'RATTLE', veps=veps)
CALL timestop(handle)
END SUBROUTINE rattle_roll_control
! **************************************************************************************************
!> \brief ...
!> \param dump_lm ...
!> \param log_unit ...
!> \param local_molecules ...
!> \param molecule_set ...
!> \param gci ...
!> \param molecule_kind_set ...
!> \param group ...
!> \param id_type ...
!> \par History
!> Teodoro Laino [tlaino] 2007 - Dumps lagrange multipliers
! **************************************************************************************************
SUBROUTINE dump_lagrange_mult(dump_lm, log_unit, local_molecules, molecule_set, gci, &
molecule_kind_set, group, id_type)
LOGICAL, INTENT(IN) :: dump_lm
INTEGER, INTENT(IN) :: log_unit
TYPE(distribution_1d_type), POINTER :: local_molecules
TYPE(molecule_type), POINTER :: molecule_set(:)
TYPE(global_constraint_type), POINTER :: gci
TYPE(molecule_kind_type), POINTER :: molecule_kind_set(:)
CLASS(mp_comm_type), INTENT(IN) :: group
CHARACTER(LEN=1), INTENT(IN) :: id_type
CHARACTER(LEN=*), PARAMETER :: routineN = 'dump_lagrange_mult'
CHARACTER(LEN=default_string_length) :: label
INTEGER :: handle, i, ikind, imol, j, my_index, &
n3x3con, n4x6con, nconstraint, nkind
LOGICAL :: do_ext_constraint, do_int_constraint
REAL(KIND=dp), DIMENSION(:), POINTER :: lagr
TYPE(colvar_counters) :: ncolv
TYPE(molecule_kind_type), POINTER :: molecule_kind
TYPE(molecule_type), POINTER :: molecule
CALL timeset(routineN, handle)
! Total number of intramolecular constraints (distributed)
CALL get_molecule_kind_set(molecule_kind_set=molecule_kind_set, &
nconstraint=nconstraint)
do_int_constraint = (nconstraint > 0)
do_ext_constraint = (gci%ntot > 0)
IF (dump_lm .AND. (do_int_constraint .OR. do_ext_constraint)) THEN
nkind = SIZE(molecule_kind_set)
ALLOCATE (lagr(nconstraint))
lagr = 0.0_dp
! Dump lagrange multipliers for Intramolecular Constraints
my_index = 0
IF (do_int_constraint) THEN
MOL: DO ikind = 1, nkind
molecule_kind => molecule_kind_set(ikind)
CALL get_molecule_kind(molecule_kind, &
ncolv=ncolv, &
ng3x3=n3x3con, &
ng4x6=n4x6con)
DO imol = 1, molecule_kind%nmolecule
i = molecule_kind%molecule_list(imol)
IF (ANY(local_molecules%list(ikind)%array == i)) THEN
molecule => molecule_set(i)
! Collective Variables
DO j = 1, ncolv%ntot
lagr(my_index + 1) = molecule%lci%lcolv(j)%lambda
my_index = my_index + 1
END DO
! 3x3
DO j = 1, n3x3con
lagr(my_index + 1:my_index + 3) = molecule%lci%lg3x3(j)%lambda(:)
my_index = my_index + 3
END DO
! 4x6
DO j = 1, n4x6con
lagr(my_index + 1:my_index + 6) = molecule%lci%lg4x6(j)%lambda(:)
my_index = my_index + 6
END DO
ELSE
my_index = my_index + ncolv%ntot + 3*n3x3con + 6*n4x6con
END IF
END DO
END DO MOL
CALL group%sum(lagr)
END IF
! Intermolecular constraints
IF (do_ext_constraint) THEN
CALL reallocate(lagr, 1, SIZE(lagr) + gci%ntot)
! Collective Variables
DO j = 1, gci%ncolv%ntot
lagr(my_index + 1) = gci%lcolv(j)%lambda
my_index = my_index + 1
END DO
! 3x3
DO j = 1, gci%ng3x3
lagr(my_index + 1:my_index + 3) = gci%lg3x3(j)%lambda(:)
my_index = my_index + 3
END DO
! 4x6
DO j = 1, gci%ng4x6
lagr(my_index + 1:my_index + 6) = gci%lg4x6(j)%lambda(:)
my_index = my_index + 6
END DO
END IF
IF (log_unit > 0) THEN
IF (id_type == "S") THEN
label = "Shake Lagrangian Multipliers:"
ELSEIF (id_type == "R") THEN
label = "Rattle Lagrangian Multipliers:"
ELSE
CPABORT("")
END IF
WRITE (log_unit, FMT='(A,T40,4F15.9)') TRIM(label), lagr(1:MIN(4, SIZE(lagr)))
DO j = 5, SIZE(lagr), 4
WRITE (log_unit, FMT='(T40,4F15.9)') lagr(j:MIN(j + 3, SIZE(lagr)))
END DO
END IF
DEALLOCATE (lagr)
END IF
CALL timestop(handle)
END SUBROUTINE dump_lagrange_mult
! **************************************************************************************************
!> \brief Dumps convergence info about shake - intramolecular constraint loop
!> \param log_unit ...
!> \param i ...
!> \param ishake_int ...
!> \param max_sigma ...
!> \par History
!> Teodoro Laino [tlaino] 2007 - University of Zurich
! **************************************************************************************************
SUBROUTINE shake_int_info(log_unit, i, ishake_int, max_sigma)
INTEGER, INTENT(IN) :: log_unit, i, ishake_int
REAL(KIND=dp), INTENT(IN) :: max_sigma
IF (log_unit > 0) THEN
! Dump info if requested
WRITE (log_unit, '("SHAKE_INFO|",2X,2(A,I6),A,F15.9)') &
"Molecule Nr.:", i, " Nr. Iterations:", ishake_int, " Max. Err.:", max_sigma
END IF
! Notify a not converged SHAKE
IF (ishake_int > Max_Shake_Iter) &
CALL cp_warn(__LOCATION__, &
"Shake NOT converged in "//cp_to_string(Max_Shake_Iter)//" iterations in the "// &
"intramolecular constraint loop for Molecule nr. "//cp_to_string(i)// &
". CP2K continues but results could be meaningless. ")
END SUBROUTINE shake_int_info
! **************************************************************************************************
!> \brief Dumps convergence info about shake - intermolecular constraint loop
!> \param log_unit ...
!> \param ishake_ext ...
!> \param max_sigma ...
!> \par History
!> Teodoro Laino [tlaino] 2007 - University of Zurich
! **************************************************************************************************
SUBROUTINE shake_ext_info(log_unit, ishake_ext, max_sigma)
INTEGER, INTENT(IN) :: log_unit, ishake_ext
REAL(KIND=dp), INTENT(IN) :: max_sigma
IF (log_unit > 0) THEN
! Dump info if requested
WRITE (log_unit, '("SHAKE_INFO|",2X,A,I6,A,F15.9)') &
"External Shake Nr. Iterations:", ishake_ext, &
" Max. Err.:", max_sigma
END IF
! Notify a not converged SHAKE
IF (ishake_ext > Max_Shake_Iter) &
CALL cp_warn(__LOCATION__, &
"Shake NOT converged in "//cp_to_string(Max_Shake_Iter)//" iterations in the "// &
"intermolecular constraint. CP2K continues but results could be meaningless.")
END SUBROUTINE shake_ext_info
! **************************************************************************************************
!> \brief Dumps convergence info about rattle - intramolecular constraint loop
!> \param log_unit ...
!> \param i ...
!> \param irattle_int ...
!> \param max_sigma ...
!> \par History
!> Teodoro Laino [tlaino] 2007 - University of Zurich
! **************************************************************************************************
SUBROUTINE rattle_int_info(log_unit, i, irattle_int, max_sigma)
INTEGER, INTENT(IN) :: log_unit, i, irattle_int
REAL(KIND=dp), INTENT(IN) :: max_sigma
IF (log_unit > 0) THEN
! Dump info if requested
WRITE (log_unit, '("RATTLE_INFO|",1X,2(A,I6),A,F15.9)') &
"Molecule Nr.:", i, " Nr. Iterations:", irattle_int, " Max. Err.:", max_sigma
END IF
! Notify a not converged RATTLE
IF (irattle_int > Max_shake_Iter) &
CALL cp_warn(__LOCATION__, &
"Rattle NOT converged in "//cp_to_string(Max_Shake_Iter)//" iterations in the "// &
"intramolecular constraint loop for Molecule nr. "//cp_to_string(i)// &
". CP2K continues but results could be meaningless.")
END SUBROUTINE rattle_int_info
! **************************************************************************************************
!> \brief Dumps convergence info about rattle - intermolecular constraint loop
!> \param log_unit ...
!> \param irattle_ext ...
!> \param max_sigma ...
!> \par History
!> Teodoro Laino [tlaino] 2007 - University of Zurich
! **************************************************************************************************
SUBROUTINE rattle_ext_info(log_unit, irattle_ext, max_sigma)
INTEGER, INTENT(IN) :: log_unit, irattle_ext
REAL(KIND=dp), INTENT(IN) :: max_sigma
IF (log_unit > 0) THEN
! Dump info if requested
WRITE (log_unit, '("RATTLE_INFO|",1X,A,I6,A,F15.9)') &
"External Rattle Nr. Iterations:", irattle_ext, &
" Max. Err.:", max_sigma
END IF
! Notify a not converged RATTLE
IF (irattle_ext > Max_shake_Iter) &
CALL cp_warn(__LOCATION__, &
"Rattle NOT converged in "//cp_to_string(Max_Shake_Iter)//" iterations in the "// &
"intermolecular constraint. CP2K continues but results could be meaningless.")
END SUBROUTINE rattle_ext_info
! **************************************************************************************************
!> \brief Updates the TARGET of the COLLECTIVE constraints if the growth speed
!> is different from zero.
!> \param gci ...
!> \param local_molecules ...
!> \param molecule_set ...
!> \param molecule_kind_set ...
!> \param dt ...
!> \param root_section ...
!> \date 02.2008
!> \author Teodoro Laino [tlaino] - University of Zurich
! **************************************************************************************************
SUBROUTINE shake_update_targets(gci, local_molecules, molecule_set, &
molecule_kind_set, dt, root_section)
TYPE(global_constraint_type), POINTER :: gci
TYPE(distribution_1d_type), POINTER :: local_molecules
TYPE(molecule_type), POINTER :: molecule_set(:)
TYPE(molecule_kind_type), POINTER :: molecule_kind_set(:)
REAL(kind=dp), INTENT(in) :: dt
TYPE(section_vals_type), POINTER :: root_section
CHARACTER(LEN=*), PARAMETER :: routineN = 'shake_update_targets'
INTEGER :: handle, i, ikind, imol, nkind, &
nmol_per_kind
LOGICAL :: do_ext_constraint
TYPE(colvar_counters) :: ncolv
TYPE(molecule_kind_type), POINTER :: molecule_kind
TYPE(molecule_type), POINTER :: molecule
TYPE(section_vals_type), POINTER :: motion_section
CALL timeset(routineN, handle)
motion_section => section_vals_get_subs_vals(root_section, "MOTION")
nkind = SIZE(molecule_kind_set)
do_ext_constraint = (gci%ntot /= 0)
! Intramolecular Constraints
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, ncolv=ncolv)
! Updating TARGETS for Collective Variables only
IF (ncolv%ntot /= 0) CALL shake_update_colv_int(molecule, dt, motion_section)
END DO
END DO MOL
! Intermolecular constraints
IF (do_ext_constraint) THEN
! Collective Variables
IF (gci%ncolv%ntot /= 0) CALL shake_update_colv_ext(gci, dt, motion_section)
END IF
CALL timestop(handle)
END SUBROUTINE shake_update_targets
END MODULE constraint