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constraint_clv.F
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constraint_clv.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 !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Module that handles the COLLECTIVE constraints
!> \par History
!> none
!> \author Teodoro Laino [tlaino]
! **************************************************************************************************
MODULE constraint_clv
USE cell_types, ONLY: cell_type
USE colvar_methods, ONLY: colvar_eval_mol_f
USE colvar_types, ONLY: colvar_type,&
diff_colvar
USE input_section_types, ONLY: section_vals_get,&
section_vals_get_subs_vals,&
section_vals_type,&
section_vals_val_get,&
section_vals_val_set
USE kinds, ONLY: dp
USE molecule_kind_types, ONLY: colvar_constraint_type,&
fixd_constraint_type,&
get_molecule_kind,&
molecule_kind_type
USE molecule_types, ONLY: get_molecule,&
global_constraint_type,&
local_colvar_constraint_type,&
molecule_type
USE particle_types, ONLY: particle_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
PUBLIC :: shake_roll_colv_int, &
rattle_roll_colv_int, &
shake_colv_int, &
rattle_colv_int, &
shake_roll_colv_ext, &
rattle_roll_colv_ext, &
shake_colv_ext, &
rattle_colv_ext, &
shake_update_colv_int, &
shake_update_colv_ext
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'constraint_clv'
CONTAINS
! **************************************************************************************************
!> \brief Intramolecular subroutine
!> shake_colv algorithm for collective variables constraints
!> updates the multiplier one molecule type at a time
!> \param molecule ...
!> \param particle_set ...
!> \param pos ...
!> \param vel ...
!> \param dt ...
!> \param ishake ...
!> \param cell ...
!> \param imass ...
!> \param max_sigma ...
!> \par History
!> none
!> \author Teodoro Laino [tlaino]
! **************************************************************************************************
SUBROUTINE shake_colv_int(molecule, particle_set, pos, vel, dt, ishake, &
cell, imass, max_sigma)
TYPE(molecule_type), POINTER :: molecule
TYPE(particle_type), POINTER :: particle_set(:)
REAL(KIND=dp), INTENT(INOUT) :: pos(:, :), vel(:, :)
REAL(kind=dp), INTENT(in) :: dt
INTEGER, INTENT(IN) :: ishake
TYPE(cell_type), POINTER :: cell
REAL(KIND=dp), DIMENSION(:) :: imass
REAL(KIND=dp), INTENT(INOUT) :: max_sigma
TYPE(colvar_constraint_type), POINTER :: colv_list(:)
TYPE(fixd_constraint_type), DIMENSION(:), POINTER :: fixd_list
TYPE(local_colvar_constraint_type), POINTER :: lcolv(:)
TYPE(molecule_kind_type), POINTER :: molecule_kind
NULLIFY (fixd_list)
molecule_kind => molecule%molecule_kind
CALL get_molecule_kind(molecule_kind, colv_list=colv_list, fixd_list=fixd_list)
CALL get_molecule(molecule, lcolv=lcolv)
! Real Shake
CALL shake_colv_low(fixd_list, colv_list, lcolv, &
particle_set, pos, vel, dt, ishake, cell, imass, max_sigma)
END SUBROUTINE shake_colv_int
! **************************************************************************************************
!> \brief Intramolecular subroutine for updating the TARGET value of collective
!> constraints
!> \param molecule ...
!> \param dt ...
!> \param motion_section ...
!> \author Teodoro Laino [tlaino] - University of Zurich
! **************************************************************************************************
SUBROUTINE shake_update_colv_int(molecule, dt, motion_section)
TYPE(molecule_type), POINTER :: molecule
REAL(kind=dp), INTENT(in) :: dt
TYPE(section_vals_type), POINTER :: motion_section
TYPE(colvar_constraint_type), POINTER :: colv_list(:)
TYPE(molecule_kind_type), POINTER :: molecule_kind
molecule_kind => molecule%molecule_kind
CALL get_molecule_kind(molecule_kind, colv_list=colv_list)
! Real update of the Shake target
CALL shake_update_colv_low(colv_list, dt, motion_section)
END SUBROUTINE shake_update_colv_int
! **************************************************************************************************
!> \brief Intramolecular subroutine
!> rattle algorithm for collective variables constraints
!> updates the multiplier one molecule type at a time
!> \param molecule ...
!> \param particle_set ...
!> \param vel ...
!> \param dt ...
!> \param irattle ...
!> \param cell ...
!> \param imass ...
!> \param max_sigma ...
!> \par History
!> none
!> \author Teodoro Laino [tlaino]
! **************************************************************************************************
SUBROUTINE rattle_colv_int(molecule, particle_set, vel, dt, irattle, &
cell, imass, max_sigma)
TYPE(molecule_type), POINTER :: molecule
TYPE(particle_type), POINTER :: particle_set(:)
REAL(KIND=dp), INTENT(INOUT) :: vel(:, :)
REAL(kind=dp), INTENT(in) :: dt
INTEGER, INTENT(IN) :: irattle
TYPE(cell_type), POINTER :: cell
REAL(KIND=dp), DIMENSION(:) :: imass
REAL(KIND=dp), INTENT(INOUT) :: max_sigma
TYPE(colvar_constraint_type), POINTER :: colv_list(:)
TYPE(fixd_constraint_type), DIMENSION(:), POINTER :: fixd_list
TYPE(local_colvar_constraint_type), POINTER :: lcolv(:)
TYPE(molecule_kind_type), POINTER :: molecule_kind
NULLIFY (fixd_list)
molecule_kind => molecule%molecule_kind
CALL get_molecule_kind(molecule_kind, colv_list=colv_list, fixd_list=fixd_list)
CALL get_molecule(molecule, lcolv=lcolv)
! Real Rattle
CALL rattle_colv_low(fixd_list, colv_list, lcolv, &
particle_set, vel, dt, irattle, cell, imass, max_sigma)
END SUBROUTINE rattle_colv_int
! **************************************************************************************************
!> \brief Intramolecular subroutine
!> shake algorithm (box allowed to change) for collective variables constraints
!> updates the multiplier one molecule type at a time
!> \param molecule ...
!> \param particle_set ...
!> \param pos ...
!> \param vel ...
!> \param r_shake ...
!> \param v_shake ...
!> \param dt ...
!> \param ishake ...
!> \param cell ...
!> \param imass ...
!> \param max_sigma ...
!> \par History
!> none
!> \author Teodoro Laino [tlaino]
! **************************************************************************************************
SUBROUTINE shake_roll_colv_int(molecule, particle_set, pos, vel, r_shake, v_shake, &
dt, ishake, cell, imass, max_sigma)
TYPE(molecule_type), POINTER :: molecule
TYPE(particle_type), POINTER :: particle_set(:)
REAL(KIND=dp), INTENT(INOUT) :: pos(:, :), vel(:, :)
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: r_shake, v_shake
REAL(kind=dp), INTENT(in) :: dt
INTEGER, INTENT(in) :: ishake
TYPE(cell_type), POINTER :: cell
REAL(KIND=dp), DIMENSION(:) :: imass
REAL(KIND=dp), INTENT(INOUT) :: max_sigma
TYPE(colvar_constraint_type), POINTER :: colv_list(:)
TYPE(fixd_constraint_type), DIMENSION(:), POINTER :: fixd_list
TYPE(local_colvar_constraint_type), POINTER :: lcolv(:)
TYPE(molecule_kind_type), POINTER :: molecule_kind
NULLIFY (fixd_list)
molecule_kind => molecule%molecule_kind
CALL get_molecule_kind(molecule_kind, colv_list=colv_list, fixd_list=fixd_list)
CALL get_molecule(molecule, lcolv=lcolv)
! Real Shake
CALL shake_roll_colv_low(fixd_list, colv_list, lcolv, &
particle_set, pos, vel, r_shake, v_shake, dt, ishake, cell, &
imass, max_sigma)
END SUBROUTINE shake_roll_colv_int
! **************************************************************************************************
!> \brief Intramolecular subroutine
!> rattle algorithm (box allowed to change) for collective variables constraints
!> updates the multiplier one molecule type at a time
!> \param molecule ...
!> \param particle_set ...
!> \param vel ...
!> \param r_rattle ...
!> \param dt ...
!> \param irattle ...
!> \param veps ...
!> \param cell ...
!> \param imass ...
!> \param max_sigma ...
!> \par History
!> none
!> \author Teodoro Laino [tlaino]
! **************************************************************************************************
SUBROUTINE rattle_roll_colv_int(molecule, particle_set, vel, r_rattle, &
dt, irattle, veps, cell, imass, max_sigma)
TYPE(molecule_type), POINTER :: molecule
TYPE(particle_type), POINTER :: particle_set(:)
REAL(KIND=dp), INTENT(INOUT) :: vel(:, :)
REAL(KIND=dp), INTENT(IN) :: r_rattle(:, :), dt
INTEGER, INTENT(in) :: irattle
REAL(KIND=dp), INTENT(IN) :: veps(:, :)
TYPE(cell_type), POINTER :: cell
REAL(KIND=dp), DIMENSION(:) :: imass
REAL(KIND=dp), INTENT(INOUT) :: max_sigma
TYPE(colvar_constraint_type), POINTER :: colv_list(:)
TYPE(fixd_constraint_type), DIMENSION(:), POINTER :: fixd_list
TYPE(local_colvar_constraint_type), POINTER :: lcolv(:)
TYPE(molecule_kind_type), POINTER :: molecule_kind
NULLIFY (fixd_list)
molecule_kind => molecule%molecule_kind
CALL get_molecule_kind(molecule_kind, colv_list=colv_list, fixd_list=fixd_list)
CALL get_molecule(molecule, lcolv=lcolv)
! Real Rattle
CALL rattle_roll_colv_low(fixd_list, colv_list, lcolv, &
particle_set, vel, r_rattle, dt, irattle, veps, cell, &
imass, max_sigma)
END SUBROUTINE rattle_roll_colv_int
! **************************************************************************************************
!> \brief Intermolecular subroutine
!> shake_colv algorithm for collective variables constraints
!> updates the multiplier one molecule type at a time
!> \param gci ...
!> \param particle_set ...
!> \param pos ...
!> \param vel ...
!> \param dt ...
!> \param ishake ...
!> \param cell ...
!> \param imass ...
!> \param max_sigma ...
!> \par History
!> none
!> \author Teodoro Laino [tlaino]
! **************************************************************************************************
SUBROUTINE shake_colv_ext(gci, particle_set, pos, vel, dt, ishake, &
cell, imass, max_sigma)
TYPE(global_constraint_type), POINTER :: gci
TYPE(particle_type), POINTER :: particle_set(:)
REAL(KIND=dp), INTENT(INOUT) :: pos(:, :), vel(:, :)
REAL(kind=dp), INTENT(in) :: dt
INTEGER, INTENT(IN) :: ishake
TYPE(cell_type), POINTER :: cell
REAL(KIND=dp), DIMENSION(:) :: imass
REAL(KIND=dp), INTENT(INOUT) :: max_sigma
TYPE(colvar_constraint_type), POINTER :: colv_list(:)
TYPE(fixd_constraint_type), DIMENSION(:), POINTER :: fixd_list
TYPE(local_colvar_constraint_type), POINTER :: lcolv(:)
colv_list => gci%colv_list
fixd_list => gci%fixd_list
lcolv => gci%lcolv
! Real Shake
CALL shake_colv_low(fixd_list, colv_list, lcolv, &
particle_set, pos, vel, dt, ishake, cell, imass, max_sigma)
END SUBROUTINE shake_colv_ext
! **************************************************************************************************
!> \brief Intermolecular subroutine for updating the TARGET value for collective
!> constraints
!> \param gci ...
!> \param dt ...
!> \param motion_section ...
!> \author Teodoro Laino [tlaino]
! **************************************************************************************************
SUBROUTINE shake_update_colv_ext(gci, dt, motion_section)
TYPE(global_constraint_type), POINTER :: gci
REAL(kind=dp), INTENT(in) :: dt
TYPE(section_vals_type), POINTER :: motion_section
TYPE(colvar_constraint_type), POINTER :: colv_list(:)
colv_list => gci%colv_list
! Real update of the Shake target
CALL shake_update_colv_low(colv_list, dt, motion_section)
END SUBROUTINE shake_update_colv_ext
! **************************************************************************************************
!> \brief Intermolecular subroutine
!> rattle algorithm for collective variables constraints
!> updates the multiplier one molecule type at a time
!> \param gci ...
!> \param particle_set ...
!> \param vel ...
!> \param dt ...
!> \param irattle ...
!> \param cell ...
!> \param imass ...
!> \param max_sigma ...
!> \par History
!> none
!> \author Teodoro Laino [tlaino]
! **************************************************************************************************
SUBROUTINE rattle_colv_ext(gci, particle_set, vel, dt, irattle, &
cell, imass, max_sigma)
TYPE(global_constraint_type), POINTER :: gci
TYPE(particle_type), POINTER :: particle_set(:)
REAL(KIND=dp), INTENT(INOUT) :: vel(:, :)
REAL(kind=dp), INTENT(in) :: dt
INTEGER, INTENT(IN) :: irattle
TYPE(cell_type), POINTER :: cell
REAL(KIND=dp), DIMENSION(:) :: imass
REAL(KIND=dp), INTENT(INOUT) :: max_sigma
TYPE(colvar_constraint_type), POINTER :: colv_list(:)
TYPE(fixd_constraint_type), DIMENSION(:), POINTER :: fixd_list
TYPE(local_colvar_constraint_type), POINTER :: lcolv(:)
colv_list => gci%colv_list
fixd_list => gci%fixd_list
lcolv => gci%lcolv
! Real Rattle
CALL rattle_colv_low(fixd_list, colv_list, lcolv, &
particle_set, vel, dt, irattle, cell, imass, max_sigma)
END SUBROUTINE rattle_colv_ext
! **************************************************************************************************
!> \brief Intermolecular subroutine
!> shake algorithm (box allowed to change) for collective variables constraints
!> updates the multiplier one molecule type at a time
!> \param gci ...
!> \param particle_set ...
!> \param pos ...
!> \param vel ...
!> \param r_shake ...
!> \param v_shake ...
!> \param dt ...
!> \param ishake ...
!> \param cell ...
!> \param imass ...
!> \param max_sigma ...
!> \par History
!> none
!> \author Teodoro Laino [tlaino]
! **************************************************************************************************
SUBROUTINE shake_roll_colv_ext(gci, particle_set, pos, vel, r_shake, v_shake, &
dt, ishake, cell, imass, max_sigma)
TYPE(global_constraint_type), POINTER :: gci
TYPE(particle_type), POINTER :: particle_set(:)
REAL(KIND=dp), INTENT(INOUT) :: pos(:, :), vel(:, :)
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: r_shake, v_shake
REAL(kind=dp), INTENT(in) :: dt
INTEGER, INTENT(in) :: ishake
TYPE(cell_type), POINTER :: cell
REAL(KIND=dp), DIMENSION(:) :: imass
REAL(KIND=dp), INTENT(INOUT) :: max_sigma
TYPE(colvar_constraint_type), POINTER :: colv_list(:)
TYPE(fixd_constraint_type), DIMENSION(:), POINTER :: fixd_list
TYPE(local_colvar_constraint_type), POINTER :: lcolv(:)
colv_list => gci%colv_list
fixd_list => gci%fixd_list
lcolv => gci%lcolv
! Real Shake
CALL shake_roll_colv_low(fixd_list, colv_list, lcolv, &
particle_set, pos, vel, r_shake, v_shake, dt, ishake, cell, &
imass, max_sigma)
END SUBROUTINE shake_roll_colv_ext
! **************************************************************************************************
!> \brief Intermolecular subroutine
!> rattle algorithm (box allowed to change) for collective variables constraints
!> updates the multiplier one molecule type at a time
!> \param gci ...
!> \param particle_set ...
!> \param vel ...
!> \param r_rattle ...
!> \param dt ...
!> \param irattle ...
!> \param veps ...
!> \param cell ...
!> \param imass ...
!> \param max_sigma ...
!> \par History
!> none
!> \author Teodoro Laino [tlaino]
! **************************************************************************************************
SUBROUTINE rattle_roll_colv_ext(gci, particle_set, vel, r_rattle, &
dt, irattle, veps, cell, imass, max_sigma)
TYPE(global_constraint_type), POINTER :: gci
TYPE(particle_type), POINTER :: particle_set(:)
REAL(KIND=dp), INTENT(INOUT) :: vel(:, :)
REAL(KIND=dp), INTENT(IN) :: r_rattle(:, :), dt
INTEGER, INTENT(in) :: irattle
REAL(KIND=dp), INTENT(IN) :: veps(:, :)
TYPE(cell_type), POINTER :: cell
REAL(KIND=dp), DIMENSION(:) :: imass
REAL(KIND=dp), INTENT(INOUT) :: max_sigma
TYPE(colvar_constraint_type), POINTER :: colv_list(:)
TYPE(fixd_constraint_type), DIMENSION(:), POINTER :: fixd_list
TYPE(local_colvar_constraint_type), POINTER :: lcolv(:)
colv_list => gci%colv_list
fixd_list => gci%fixd_list
lcolv => gci%lcolv
! Real Rattle
CALL rattle_roll_colv_low(fixd_list, colv_list, lcolv, &
particle_set, vel, r_rattle, dt, irattle, veps, cell, &
imass, max_sigma)
END SUBROUTINE rattle_roll_colv_ext
! **************************************************************************************************
!> \brief Real Shake subroutine - Low Level
!> shake_colv algorithm for collective variables constraints
!> updates the multiplier one molecule type at a time
!> \param fixd_list ...
!> \param colv_list ...
!> \param lcolv ...
!> \param particle_set ...
!> \param pos ...
!> \param vel ...
!> \param dt ...
!> \param ishake ...
!> \param cell ...
!> \param imass ...
!> \param max_sigma ...
!> \par History
!> none
!> \author Teodoro Laino [tlaino]
! **************************************************************************************************
SUBROUTINE shake_colv_low(fixd_list, colv_list, lcolv, &
particle_set, pos, vel, dt, ishake, cell, imass, max_sigma)
TYPE(fixd_constraint_type), DIMENSION(:), POINTER :: fixd_list
TYPE(colvar_constraint_type), POINTER :: colv_list(:)
TYPE(local_colvar_constraint_type), POINTER :: lcolv(:)
TYPE(particle_type), POINTER :: particle_set(:)
REAL(KIND=dp), INTENT(INOUT) :: pos(:, :), vel(:, :)
REAL(kind=dp), INTENT(in) :: dt
INTEGER, INTENT(IN) :: ishake
TYPE(cell_type), POINTER :: cell
REAL(KIND=dp), DIMENSION(:) :: imass
REAL(KIND=dp), INTENT(INOUT) :: max_sigma
INTEGER :: iconst
REAL(KIND=dp) :: del_lam, dtby2, dtsqby2, fdotf_sum
dtsqby2 = dt*dt*.5_dp
dtby2 = dt*.5_dp
IF (ishake == 1) THEN
DO iconst = 1, SIZE(colv_list)
IF (colv_list(iconst)%restraint%active) CYCLE
! Update positions
CALL update_con_colv(pos, dtsqby2, lcolv(iconst), &
lambda=lcolv(iconst)%lambda, &
imass=imass)
! Update velocities
CALL update_con_colv(vel, dtby2, lcolv(iconst), &
lambda=lcolv(iconst)%lambda, &
imass=imass)
END DO
ELSE
DO iconst = 1, SIZE(colv_list)
IF (colv_list(iconst)%restraint%active) CYCLE
! Update colvar
CALL colvar_eval_mol_f(lcolv(iconst)%colvar, cell, particles=particle_set, &
pos=pos, fixd_list=fixd_list)
lcolv(iconst)%sigma = diff_colvar(lcolv(iconst)%colvar, &
colv_list(iconst)%expected_value)
fdotf_sum = eval_Jac_colvar(lcolv(iconst)%colvar, &
lcolv(iconst)%colvar_old, imass=imass)
del_lam = 2.0_dp*lcolv(iconst)%sigma/(dt*dt*fdotf_sum)
lcolv(iconst)%lambda = lcolv(iconst)%lambda + del_lam
! Update positions
CALL update_con_colv(pos, dtsqby2, lcolv(iconst), &
lambda=del_lam, &
imass=imass)
! Update velocities
CALL update_con_colv(vel, dtby2, lcolv(iconst), &
lambda=del_lam, &
imass=imass)
END DO
END IF
! computing the constraint and value of tolerance
DO iconst = 1, SIZE(colv_list)
IF (colv_list(iconst)%restraint%active) CYCLE
CALL colvar_eval_mol_f(lcolv(iconst)%colvar, cell, particles=particle_set, &
pos=pos, fixd_list=fixd_list)
lcolv(iconst)%sigma = diff_colvar(lcolv(iconst)%colvar, &
colv_list(iconst)%expected_value)
max_sigma = MAX(ABS(lcolv(iconst)%sigma), max_sigma)
END DO
END SUBROUTINE shake_colv_low
! **************************************************************************************************
!> \brief Real Shake subroutine - Low Level - for updating the TARGET value
!> \param colv_list ...
!> \param dt ...
!> \param motion_section ...
!> \date 02.2008
!> \author Teodoro Laino [tlaino] - University of Zurich
! **************************************************************************************************
SUBROUTINE shake_update_colv_low(colv_list, dt, motion_section)
TYPE(colvar_constraint_type), POINTER :: colv_list(:)
REAL(kind=dp), INTENT(in) :: dt
TYPE(section_vals_type), POINTER :: motion_section
INTEGER :: iconst, irep, n_rep
LOGICAL :: do_update_colvar, explicit
REAL(KIND=dp) :: clv_target, limit, new_clv_target, value
TYPE(section_vals_type), POINTER :: collective_sections
! Update globally for restart
collective_sections => section_vals_get_subs_vals(motion_section, "CONSTRAINT%COLLECTIVE")
CALL section_vals_get(collective_sections, n_repetition=n_rep)
IF (n_rep /= 0) THEN
DO irep = 1, n_rep
CALL section_vals_val_get(collective_sections, "TARGET_GROWTH", r_val=value, &
i_rep_section=irep)
IF (value /= 0.0_dp) THEN
CALL section_vals_val_get(collective_sections, "TARGET", r_val=clv_target, &
i_rep_section=irep)
new_clv_target = clv_target + value*dt
! Check limits..
CALL section_vals_val_get(collective_sections, "TARGET_LIMIT", explicit=explicit, &
i_rep_section=irep)
do_update_colvar = .TRUE.
IF (explicit) THEN
CALL section_vals_val_get(collective_sections, "TARGET_LIMIT", r_val=limit, &
i_rep_section=irep)
IF (value > 0.0_dp) THEN
IF (clv_target == limit) THEN
do_update_colvar = .FALSE.
ELSE IF (new_clv_target >= limit) THEN
new_clv_target = limit
END IF
ELSE
IF (clv_target == limit) THEN
do_update_colvar = .FALSE.
ELSE IF (new_clv_target <= limit) THEN
new_clv_target = limit
END IF
END IF
END IF
IF (do_update_colvar) THEN
CALL section_vals_val_set(collective_sections, "TARGET", r_val=new_clv_target, &
i_rep_section=irep)
END IF
END IF
END DO
END IF
! Update locally the value to each processor
DO iconst = 1, SIZE(colv_list)
! Update local to each processor
IF (colv_list(iconst)%expected_value_growth_speed == 0.0_dp) CYCLE
CALL section_vals_val_get(collective_sections, "TARGET", &
r_val=colv_list(iconst)%expected_value, &
i_rep_section=colv_list(iconst)%inp_seq_num)
END DO
END SUBROUTINE shake_update_colv_low
! **************************************************************************************************
!> \brief Real Rattle - Low Level
!> rattle algorithm for collective variables constraints
!> updates the multiplier one molecule type at a time
!> \param fixd_list ...
!> \param colv_list ...
!> \param lcolv ...
!> \param particle_set ...
!> \param vel ...
!> \param dt ...
!> \param irattle ...
!> \param cell ...
!> \param imass ...
!> \param max_sigma ...
!> \par History
!> none
!> \author Teodoro Laino [tlaino]
! **************************************************************************************************
SUBROUTINE rattle_colv_low(fixd_list, colv_list, lcolv, &
particle_set, vel, dt, irattle, cell, imass, max_sigma)
TYPE(fixd_constraint_type), DIMENSION(:), POINTER :: fixd_list
TYPE(colvar_constraint_type), POINTER :: colv_list(:)
TYPE(local_colvar_constraint_type), POINTER :: lcolv(:)
TYPE(particle_type), POINTER :: particle_set(:)
REAL(KIND=dp), INTENT(INOUT) :: vel(:, :)
REAL(kind=dp), INTENT(in) :: dt
INTEGER, INTENT(IN) :: irattle
TYPE(cell_type), POINTER :: cell
REAL(KIND=dp), DIMENSION(:) :: imass
REAL(KIND=dp), INTENT(INOUT) :: max_sigma
INTEGER :: iconst
REAL(KIND=dp) :: del_lam, dtby2, fdotf_sum
dtby2 = dt*.5_dp
IF (irattle == 1) THEN
DO iconst = 1, SIZE(colv_list)
IF (colv_list(iconst)%restraint%active) CYCLE
! Update colvar_old
CALL colvar_eval_mol_f(lcolv(iconst)%colvar_old, cell, &
particles=particle_set, fixd_list=fixd_list)
! Update velocities
CALL update_con_colv(vel, dtby2, lcolv(iconst), &
lambda=lcolv(iconst)%lambda, &
imass=imass)
END DO
ELSE
DO iconst = 1, SIZE(colv_list)
IF (colv_list(iconst)%restraint%active) CYCLE
lcolv(iconst)%sigma = rattle_con_eval(lcolv(iconst)%colvar_old, vel)
fdotf_sum = eval_Jac_colvar(lcolv(iconst)%colvar_old, &
lcolv(iconst)%colvar_old, imass=imass)
del_lam = 2.0_dp*lcolv(iconst)%sigma/(dt*fdotf_sum)
lcolv(iconst)%lambda = lcolv(iconst)%lambda + del_lam
! Update velocities
CALL update_con_colv(vel, dtby2, lcolv(iconst), &
lambda=del_lam, &
imass=imass)
END DO
END IF
DO iconst = 1, SIZE(colv_list)
IF (colv_list(iconst)%restraint%active) CYCLE
lcolv(iconst)%sigma = rattle_con_eval(lcolv(iconst)%colvar_old, vel)
max_sigma = MAX(ABS(lcolv(iconst)%sigma), max_sigma)
END DO
END SUBROUTINE rattle_colv_low
! **************************************************************************************************
!> \brief Real shake_roll - Low Level
!> shake algorithm (box allowed to change) for collective variables constraints
!> updates the multiplier one molecule type at a time
!> \param fixd_list ...
!> \param colv_list ...
!> \param lcolv ...
!> \param particle_set ...
!> \param pos ...
!> \param vel ...
!> \param r_shake ...
!> \param v_shake ...
!> \param dt ...
!> \param ishake ...
!> \param cell ...
!> \param imass ...
!> \param max_sigma ...
!> \par History
!> none
!> \author Teodoro Laino [tlaino]
! **************************************************************************************************
SUBROUTINE shake_roll_colv_low(fixd_list, colv_list, lcolv, &
particle_set, pos, vel, r_shake, v_shake, dt, ishake, cell, &
imass, max_sigma)
TYPE(fixd_constraint_type), DIMENSION(:), POINTER :: fixd_list
TYPE(colvar_constraint_type), POINTER :: colv_list(:)
TYPE(local_colvar_constraint_type), POINTER :: lcolv(:)
TYPE(particle_type), POINTER :: particle_set(:)
REAL(KIND=dp), INTENT(INOUT) :: pos(:, :), vel(:, :)
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: r_shake, v_shake
REAL(kind=dp), INTENT(in) :: dt
INTEGER, INTENT(in) :: ishake
TYPE(cell_type), POINTER :: cell
REAL(KIND=dp), DIMENSION(:) :: imass
REAL(KIND=dp), INTENT(INOUT) :: max_sigma
INTEGER :: iconst
REAL(KIND=dp) :: del_lam, dtby2, dtsqby2, fdotf_sum
dtsqby2 = dt*dt*.5_dp
dtby2 = dt*.5_dp
IF (ishake == 1) THEN
DO iconst = 1, SIZE(colv_list)
IF (colv_list(iconst)%restraint%active) CYCLE
! Update positions
CALL update_con_colv(pos, dtsqby2, lcolv(iconst), &
lambda=lcolv(iconst)%lambda, &
roll=.TRUE., rmat=r_shake, imass=imass)
! Update velocities
CALL update_con_colv(vel, dtby2, lcolv(iconst), &
lambda=lcolv(iconst)%lambda, &
roll=.TRUE., rmat=v_shake, imass=imass)
END DO
ELSE
DO iconst = 1, SIZE(colv_list)
IF (colv_list(iconst)%restraint%active) CYCLE
! Update colvar
CALL colvar_eval_mol_f(lcolv(iconst)%colvar, cell, particles=particle_set, &
pos=pos, fixd_list=fixd_list)
lcolv(iconst)%sigma = diff_colvar(lcolv(iconst)%colvar, &
colv_list(iconst)%expected_value)
fdotf_sum = eval_Jac_colvar(lcolv(iconst)%colvar, &
lcolv(iconst)%colvar_old, roll=.TRUE., rmat=r_shake, &
imass=imass)
del_lam = 2.0_dp*lcolv(iconst)%sigma/(dt*dt*fdotf_sum)
lcolv(iconst)%lambda = lcolv(iconst)%lambda + del_lam
! Update positions
CALL update_con_colv(pos, dtsqby2, lcolv(iconst), &
lambda=del_lam, &
roll=.TRUE., rmat=r_shake, imass=imass)
! Update velocities
CALL update_con_colv(vel, dtby2, lcolv(iconst), &
lambda=del_lam, &
roll=.TRUE., rmat=v_shake, imass=imass)
END DO
END IF
! computing the constraint and value of tolerance
DO iconst = 1, SIZE(colv_list)
IF (colv_list(iconst)%restraint%active) CYCLE
CALL colvar_eval_mol_f(lcolv(iconst)%colvar, cell, particles=particle_set, &
pos=pos, fixd_list=fixd_list)
lcolv(iconst)%sigma = diff_colvar(lcolv(iconst)%colvar, &
colv_list(iconst)%expected_value)
max_sigma = MAX(ABS(lcolv(iconst)%sigma), max_sigma)
END DO
END SUBROUTINE shake_roll_colv_low
! **************************************************************************************************
!> \brief Real Rattle_roll - Low Level
!> rattle algorithm (box allowed to change) for collective variables constraints
!> updates the multiplier one molecule type at a time
!> \param fixd_list ...
!> \param colv_list ...
!> \param lcolv ...
!> \param particle_set ...
!> \param vel ...
!> \param r_rattle ...
!> \param dt ...
!> \param irattle ...
!> \param veps ...
!> \param cell ...
!> \param imass ...
!> \param max_sigma ...
!> \par History
!> none
!> \author Teodoro Laino [tlaino]
! **************************************************************************************************
SUBROUTINE rattle_roll_colv_low(fixd_list, colv_list, lcolv, &
particle_set, vel, r_rattle, dt, irattle, veps, cell, &
imass, max_sigma)
TYPE(fixd_constraint_type), DIMENSION(:), POINTER :: fixd_list
TYPE(colvar_constraint_type), POINTER :: colv_list(:)
TYPE(local_colvar_constraint_type), POINTER :: lcolv(:)
TYPE(particle_type), POINTER :: particle_set(:)
REAL(KIND=dp), INTENT(INOUT) :: vel(:, :)
REAL(KIND=dp), INTENT(IN) :: r_rattle(:, :), dt
INTEGER, INTENT(in) :: irattle
REAL(KIND=dp), INTENT(IN) :: veps(:, :)
TYPE(cell_type), POINTER :: cell
REAL(KIND=dp), DIMENSION(:) :: imass
REAL(KIND=dp), INTENT(INOUT) :: max_sigma
INTEGER :: iconst
REAL(KIND=dp) :: del_lam, dtby2, fdotf_sum
dtby2 = dt*.5_dp
IF (irattle == 1) THEN
DO iconst = 1, SIZE(colv_list)
IF (colv_list(iconst)%restraint%active) CYCLE
! Update colvar_old
CALL colvar_eval_mol_f(lcolv(iconst)%colvar_old, cell, &
particles=particle_set, fixd_list=fixd_list)
! Update velocities
CALL update_con_colv(vel, dtby2, lcolv(iconst), &
lambda=lcolv(iconst)%lambda, &
imass=imass)
END DO
ELSE
DO iconst = 1, SIZE(colv_list)
IF (colv_list(iconst)%restraint%active) CYCLE
lcolv(iconst)%sigma = rattle_con_eval(lcolv(iconst)%colvar_old, vel, &
roll=.TRUE., veps=veps, rmat=r_rattle, particles=particle_set)
fdotf_sum = eval_Jac_colvar(lcolv(iconst)%colvar_old, &
lcolv(iconst)%colvar_old, roll=.TRUE., &
rmat=r_rattle, imass=imass)
del_lam = 2.0_dp*lcolv(iconst)%sigma/(dt*fdotf_sum)
lcolv(iconst)%lambda = lcolv(iconst)%lambda + del_lam
! Update velocities
CALL update_con_colv(vel, dtby2, lcolv(iconst), &
lambda=del_lam, &
roll=.TRUE., rmat=r_rattle, imass=imass)
END DO
END IF
! computing the constraint and value of the tolerance
DO iconst = 1, SIZE(colv_list)
IF (colv_list(iconst)%restraint%active) CYCLE
lcolv(iconst)%sigma = rattle_con_eval(lcolv(iconst)%colvar_old, vel, &
roll=.TRUE., veps=veps, rmat=r_rattle, particles=particle_set)
max_sigma = MAX(ABS(lcolv(iconst)%sigma), max_sigma)
END DO
END SUBROUTINE rattle_roll_colv_low
! **************************************************************************************************
!> \brief Update position/velocities
!> \param wrk ...
!> \param fac ...
!> \param lcolv ...
!> \param lambda ...
!> \param roll ...
!> \param rmat ...
!> \param imass ...
!> \par History
!> Teodoro Laino [teo] created 04.2006
!> \author Teodoro Laino [tlaino]
! **************************************************************************************************
SUBROUTINE update_con_colv(wrk, fac, lcolv, lambda, roll, rmat, imass)
REAL(KIND=dp), INTENT(INOUT) :: wrk(:, :)
REAL(KIND=dp), INTENT(IN) :: fac
TYPE(local_colvar_constraint_type), INTENT(IN) :: lcolv
REAL(KIND=dp), INTENT(IN) :: lambda
LOGICAL, INTENT(in), OPTIONAL :: roll
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN), &
OPTIONAL :: rmat
REAL(KIND=dp), DIMENSION(:) :: imass
INTEGER :: iatm, ind
LOGICAL :: my_roll
REAL(KIND=dp), DIMENSION(3) :: f_roll
my_roll = .FALSE.
IF (PRESENT(roll)) THEN
my_roll = roll
IF (my_roll) THEN
CPASSERT(PRESENT(rmat))
END IF
END IF
DO iatm = 1, SIZE(lcolv%colvar_old%i_atom)
ind = lcolv%colvar_old%i_atom(iatm)
!
IF (my_roll) THEN
! If ROLL rotate forces
f_roll = MATMUL(rmat, lcolv%colvar_old%dsdr(:, iatm))
ELSE
f_roll = lcolv%colvar_old%dsdr(:, iatm)
END IF
wrk(:, ind) = wrk(:, ind) - imass(ind)*fac*lambda*f_roll
END DO
END SUBROUTINE update_con_colv
! **************************************************************************************************
!> \brief Evaluates the Jacobian of the collective variables constraints
!> \param colvar ...
!> \param colvar_old ...
!> \param roll ...
!> \param rmat ...
!> \param imass ...
!> \return ...
!> \par History
!> Teodoro Laino [teo] created 04.2006
!> \author Teodoro Laino [tlaino]
! **************************************************************************************************
FUNCTION eval_Jac_colvar(colvar, colvar_old, roll, rmat, imass) RESULT(res)
TYPE(colvar_type), POINTER :: colvar, colvar_old
LOGICAL, INTENT(IN), OPTIONAL :: roll
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN), &
OPTIONAL :: rmat
REAL(KIND=dp), DIMENSION(:) :: imass
REAL(KIND=dp) :: res
INTEGER :: i, iatom
LOGICAL :: my_roll
REAL(KIND=dp), DIMENSION(3) :: tmp1, tmp2, tmp3
my_roll = .FALSE.
IF (PRESENT(roll)) THEN
my_roll = roll
IF (my_roll) THEN
CPASSERT(PRESENT(rmat))
END IF
END IF
res = 0.0_dp
IF (my_roll) THEN
DO i = 1, SIZE(colvar%i_atom)
iatom = colvar%i_atom(i)
tmp1 = colvar%dsdr(1:3, i)
tmp3 = colvar_old%dsdr(1:3, i)
tmp2 = MATMUL(rmat, tmp3)
res = res + DOT_PRODUCT(tmp1, tmp2)*imass(iatom)
END DO
ELSE
DO i = 1, SIZE(colvar%i_atom)
iatom = colvar%i_atom(i)
tmp1 = colvar%dsdr(1:3, i)
tmp2 = colvar_old%dsdr(1:3, i)
res = res + DOT_PRODUCT(tmp1, tmp2)*imass(iatom)
END DO
END IF
END FUNCTION eval_Jac_colvar
! **************************************************************************************************
!> \brief Evaluates the constraint for the rattle scheme
!> \param colvar ...
!> \param vel ...
!> \param roll ...
!> \param veps ...
!> \param rmat ...
!> \param particles ...
!> \return ...
!> \par History
!> Teodoro Laino [teo] created 04.2006
!> \author Teodoro Laino [tlaino]
! **************************************************************************************************
FUNCTION rattle_con_eval(colvar, vel, roll, veps, rmat, particles) RESULT(res)
TYPE(colvar_type), POINTER :: colvar
REAL(KIND=dp), INTENT(INOUT) :: vel(:, :)
LOGICAL, INTENT(IN), OPTIONAL :: roll
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN), &
OPTIONAL :: veps, rmat
TYPE(particle_type), DIMENSION(:), OPTIONAL, &
POINTER :: particles
REAL(KIND=dp) :: res
INTEGER :: iatm, ind
LOGICAL :: my_roll
REAL(KIND=dp), DIMENSION(3) :: f_roll, pos, v_roll
my_roll = .FALSE.
IF (PRESENT(roll)) THEN
my_roll = roll
IF (my_roll) THEN
CPASSERT(PRESENT(rmat))
CPASSERT(PRESENT(veps))
CPASSERT(PRESENT(particles))
END IF
END IF
res = 0.0_dp
DO iatm = 1, SIZE(colvar%i_atom)
ind = colvar%i_atom(iatm)
IF (my_roll) THEN
pos = particles(ind)%r
f_roll = MATMUL(rmat, colvar%dsdr(:, iatm))
v_roll = vel(:, ind) + MATMUL(veps, pos)
ELSE
f_roll = colvar%dsdr(:, iatm)
v_roll = vel(:, ind)
END IF
res = res + DOT_PRODUCT(f_roll, v_roll)
END DO
END FUNCTION rattle_con_eval
END MODULE constraint_clv