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constraint_util.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright (C) 2000 - 2020 CP2K developers group !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Contains routines useful for the application of constraints during MD
!> \par History
!> none
! **************************************************************************************************
MODULE constraint_util
USE cell_types, ONLY: cell_type
USE colvar_methods, ONLY: colvar_eval_mol_f
USE distribution_1d_types, ONLY: distribution_1d_type
USE kinds, ONLY: dp
USE mathlib, ONLY: matmul_3x3,&
transpose_3d
USE message_passing, ONLY: mp_sum
USE molecule_kind_types, ONLY: colvar_constraint_type,&
fixd_constraint_type,&
g3x3_constraint_type,&
g4x6_constraint_type,&
get_molecule_kind,&
molecule_kind_type
USE molecule_types, ONLY: get_molecule,&
global_constraint_type,&
local_colvar_constraint_type,&
local_constraint_type,&
local_g3x3_constraint_type,&
local_g4x6_constraint_type,&
molecule_type
USE particle_types, ONLY: particle_type
USE virial_types, ONLY: virial_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
PUBLIC :: getold, &
pv_constraint, &
check_tol, &
get_roll_matrix, &
restore_temporary_set, &
update_temporary_set
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'constraint_util'
CONTAINS
! **************************************************************************************************
!> \brief saves all of the old variables
!> \param gci ...
!> \param local_molecules ...
!> \param molecule_set ...
!> \param molecule_kind_set ...
!> \param particle_set ...
!> \param cell ...
!> \par History
!> none
! **************************************************************************************************
SUBROUTINE getold(gci, local_molecules, molecule_set, molecule_kind_set, &
particle_set, cell)
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(:)
TYPE(cell_type), POINTER :: cell
CHARACTER(LEN=*), PARAMETER :: routineN = 'getold', routineP = moduleN//':'//routineN
INTEGER :: first_atom, i, ikind, imol, n3x3con, &
n4x6con, nkind, nmol_per_kind
TYPE(colvar_constraint_type), POINTER :: colv_list(:)
TYPE(fixd_constraint_type), DIMENSION(:), POINTER :: fixd_list
TYPE(g3x3_constraint_type), POINTER :: g3x3_list(:)
TYPE(g4x6_constraint_type), POINTER :: g4x6_list(:)
TYPE(local_colvar_constraint_type), POINTER :: lcolv(:)
TYPE(local_constraint_type), POINTER :: lci
TYPE(local_g3x3_constraint_type), POINTER :: lg3x3(:)
TYPE(local_g4x6_constraint_type), POINTER :: lg4x6(:)
TYPE(molecule_kind_type), POINTER :: molecule_kind
TYPE(molecule_type), POINTER :: molecule
NULLIFY (fixd_list)
nkind = SIZE(molecule_kind_set)
! 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, ng3x3=n3x3con, ng4x6=n4x6con, &
colv_list=colv_list, g3x3_list=g3x3_list, g4x6_list=g4x6_list, &
fixd_list=fixd_list)
CALL get_molecule(molecule, lci=lci)
IF (.NOT. ASSOCIATED(lci)) CYCLE
CALL get_molecule(molecule, first_atom=first_atom, &
lcolv=lcolv, lg3x3=lg3x3, lg4x6=lg4x6)
CALL getold_low(n3x3con, n4x6con, colv_list, g3x3_list, g4x6_list, fixd_list, &
lcolv, lg3x3, lg4x6, first_atom, particle_set, cell)
END DO
END DO MOL
! Intermolecular constraints
IF (gci%ntot > 0) THEN
n3x3con = gci%ng3x3
n4x6con = gci%ng4x6
colv_list => gci%colv_list
g3x3_list => gci%g3x3_list
g4x6_list => gci%g4x6_list
fixd_list => gci%fixd_list
lcolv => gci%lcolv
lg3x3 => gci%lg3x3
lg4x6 => gci%lg4x6
CALL getold_low(n3x3con, n4x6con, colv_list, g3x3_list, g4x6_list, fixd_list, &
lcolv, lg3x3, lg4x6, 1, particle_set, cell)
END IF
END SUBROUTINE getold
! **************************************************************************************************
!> \brief saves all of the old variables - Low Level
!> \param n3x3con ...
!> \param n4x6con ...
!> \param colv_list ...
!> \param g3x3_list ...
!> \param g4x6_list ...
!> \param fixd_list ...
!> \param lcolv ...
!> \param lg3x3 ...
!> \param lg4x6 ...
!> \param first_atom ...
!> \param particle_set ...
!> \param cell ...
!> \par History
!> none
! **************************************************************************************************
SUBROUTINE getold_low(n3x3con, n4x6con, colv_list, g3x3_list, g4x6_list, fixd_list, &
lcolv, lg3x3, lg4x6, first_atom, particle_set, cell)
INTEGER, INTENT(IN) :: n3x3con, n4x6con
TYPE(colvar_constraint_type), POINTER :: colv_list(:)
TYPE(g3x3_constraint_type), POINTER :: g3x3_list(:)
TYPE(g4x6_constraint_type), POINTER :: g4x6_list(:)
TYPE(fixd_constraint_type), DIMENSION(:), POINTER :: fixd_list
TYPE(local_colvar_constraint_type), POINTER :: lcolv(:)
TYPE(local_g3x3_constraint_type), POINTER :: lg3x3(:)
TYPE(local_g4x6_constraint_type), POINTER :: lg4x6(:)
INTEGER, INTENT(IN) :: first_atom
TYPE(particle_type), POINTER :: particle_set(:)
TYPE(cell_type), POINTER :: cell
CHARACTER(LEN=*), PARAMETER :: routineN = 'getold_low', routineP = moduleN//':'//routineN
INTEGER :: iconst, index
IF (ASSOCIATED(colv_list)) THEN
! Collective constraints
DO iconst = 1, SIZE(colv_list)
CALL colvar_eval_mol_f(lcolv(iconst)%colvar_old, cell, &
particles=particle_set, fixd_list=fixd_list)
ENDDO
END IF
! 3x3 constraints
DO iconst = 1, n3x3con
index = g3x3_list(iconst)%a + first_atom - 1
lg3x3(iconst)%ra_old = particle_set(index)%r
index = g3x3_list(iconst)%b + first_atom - 1
lg3x3(iconst)%rb_old = particle_set(index)%r
index = g3x3_list(iconst)%c + first_atom - 1
lg3x3(iconst)%rc_old = particle_set(index)%r
ENDDO
! 4x6 constraints
DO iconst = 1, n4x6con
index = g4x6_list(iconst)%a + first_atom - 1
lg4x6(iconst)%ra_old = particle_set(index)%r
index = g4x6_list(iconst)%b + first_atom - 1
lg4x6(iconst)%rb_old = particle_set(index)%r
index = g4x6_list(iconst)%c + first_atom - 1
lg4x6(iconst)%rc_old = particle_set(index)%r
index = g4x6_list(iconst)%d + first_atom - 1
lg4x6(iconst)%rd_old = particle_set(index)%r
ENDDO
END SUBROUTINE getold_low
! **************************************************************************************************
!> \brief ...
!> \param gci ...
!> \param local_molecules ...
!> \param molecule_set ...
!> \param molecule_kind_set ...
!> \param particle_set ...
!> \param virial ...
!> \param group ...
!> \par History
!> none
! **************************************************************************************************
SUBROUTINE pv_constraint(gci, local_molecules, molecule_set, molecule_kind_set, &
particle_set, virial, group)
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(:)
TYPE(virial_type), INTENT(INOUT) :: virial
INTEGER, INTENT(IN) :: group
CHARACTER(LEN=*), PARAMETER :: routineN = 'pv_constraint', routineP = moduleN//':'//routineN
INTEGER :: first_atom, i, ikind, imol, ng3x3, &
ng4x6, nkind, nmol_per_kind
REAL(KIND=dp) :: pv(3, 3)
TYPE(colvar_constraint_type), POINTER :: colv_list(:)
TYPE(g3x3_constraint_type), POINTER :: g3x3_list(:)
TYPE(g4x6_constraint_type), POINTER :: g4x6_list(:)
TYPE(local_colvar_constraint_type), POINTER :: lcolv(:)
TYPE(local_constraint_type), POINTER :: lci
TYPE(local_g3x3_constraint_type), POINTER :: lg3x3(:)
TYPE(local_g4x6_constraint_type), POINTER :: lg4x6(:)
TYPE(molecule_kind_type), POINTER :: molecule_kind
TYPE(molecule_type), POINTER :: molecule
pv = 0.0_dp
nkind = SIZE(molecule_kind_set)
! 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, ng3x3=ng3x3, &
ng4x6=ng4x6, g3x3_list=g3x3_list, g4x6_list=g4x6_list, &
colv_list=colv_list)
CALL get_molecule(molecule, lci=lci)
IF (.NOT. ASSOCIATED(lci)) CYCLE
CALL get_molecule(molecule, first_atom=first_atom, lg3x3=lg3x3, &
lg4x6=lg4x6, lcolv=lcolv)
CALL pv_constraint_low(ng3x3, ng4x6, g3x3_list, g4x6_list, colv_list, &
first_atom, lg3x3, lg4x6, lcolv, particle_set, pv)
END DO
END DO MOL
! Intermolecular constraints
IF (gci%ntot > 0) THEN
ng3x3 = gci%ng3x3
ng4x6 = gci%ng4x6
colv_list => gci%colv_list
g3x3_list => gci%g3x3_list
g4x6_list => gci%g4x6_list
lcolv => gci%lcolv
lg3x3 => gci%lg3x3
lg4x6 => gci%lg4x6
CALL pv_constraint_low(ng3x3, ng4x6, g3x3_list, g4x6_list, colv_list, &
1, lg3x3, lg4x6, lcolv, particle_set, pv)
END IF
CALL mp_sum(pv, group)
! Symmetrize PV
pv(1, 2) = 0.5_dp*(pv(1, 2) + pv(2, 1))
pv(2, 1) = pv(1, 2)
pv(1, 3) = 0.5_dp*(pv(1, 3) + pv(3, 1))
pv(3, 1) = pv(1, 3)
pv(3, 2) = 0.5_dp*(pv(3, 2) + pv(2, 3))
pv(2, 3) = pv(3, 2)
! Store in virial type
virial%pv_constraint = pv
END SUBROUTINE pv_constraint
! **************************************************************************************************
!> \brief ...
!> \param ng3x3 ...
!> \param ng4x6 ...
!> \param g3x3_list ...
!> \param g4x6_list ...
!> \param colv_list ...
!> \param first_atom ...
!> \param lg3x3 ...
!> \param lg4x6 ...
!> \param lcolv ...
!> \param particle_set ...
!> \param pv ...
!> \par History
!> none
! **************************************************************************************************
SUBROUTINE pv_constraint_low(ng3x3, ng4x6, g3x3_list, g4x6_list, colv_list, &
first_atom, lg3x3, lg4x6, lcolv, particle_set, pv)
INTEGER, INTENT(IN) :: ng3x3, ng4x6
TYPE(g3x3_constraint_type), POINTER :: g3x3_list(:)
TYPE(g4x6_constraint_type), POINTER :: g4x6_list(:)
TYPE(colvar_constraint_type), POINTER :: colv_list(:)
INTEGER, INTENT(IN) :: first_atom
TYPE(local_g3x3_constraint_type), POINTER :: lg3x3(:)
TYPE(local_g4x6_constraint_type), POINTER :: lg4x6(:)
TYPE(local_colvar_constraint_type), POINTER :: lcolv(:)
TYPE(particle_type), POINTER :: particle_set(:)
REAL(KIND=dp), DIMENSION(3, 3), INTENT(INOUT) :: pv
CHARACTER(LEN=*), PARAMETER :: routineN = 'pv_constraint_low', &
routineP = moduleN//':'//routineN
INTEGER :: iconst, index_a, index_b, index_c, &
index_d
REAL(KIND=dp) :: fc1(3), fc2(3), fc3(3), fc4(3), &
lambda_3x3(3), lambda_4x6(6)
IF (ASSOCIATED(colv_list)) THEN
! Colvar Constraints
DO iconst = 1, SIZE(colv_list)
CALL pv_colv_eval(pv, lcolv(iconst), particle_set)
END DO
END IF
! 3x3
DO iconst = 1, ng3x3
! pv gets updated with FULL multiplier
lambda_3x3 = lg3x3(iconst)%lambda
fc1 = lambda_3x3(1)*lg3x3(iconst)%fa + &
lambda_3x3(2)*lg3x3(iconst)%fb
fc2 = -lambda_3x3(1)*lg3x3(iconst)%fa + &
lambda_3x3(3)*lg3x3(iconst)%fc
fc3 = -lambda_3x3(2)*lg3x3(iconst)%fb - &
lambda_3x3(3)*lg3x3(iconst)%fc
index_a = g3x3_list(iconst)%a + first_atom - 1
index_b = g3x3_list(iconst)%b + first_atom - 1
index_c = g3x3_list(iconst)%c + first_atom - 1
!pv(1,1)
pv(1, 1) = pv(1, 1) + fc1(1)*particle_set(index_a)%r(1)
pv(1, 1) = pv(1, 1) + fc2(1)*particle_set(index_b)%r(1)
pv(1, 1) = pv(1, 1) + fc3(1)*particle_set(index_c)%r(1)
!pv(1,2)
pv(1, 2) = pv(1, 2) + fc1(1)*particle_set(index_a)%r(2)
pv(1, 2) = pv(1, 2) + fc2(1)*particle_set(index_b)%r(2)
pv(1, 2) = pv(1, 2) + fc3(1)*particle_set(index_c)%r(2)
!pv(1,3)
pv(1, 3) = pv(1, 3) + fc1(1)*particle_set(index_a)%r(3)
pv(1, 3) = pv(1, 3) + fc2(1)*particle_set(index_b)%r(3)
pv(1, 3) = pv(1, 3) + fc3(1)*particle_set(index_c)%r(3)
!pv(2,1)
pv(2, 1) = pv(2, 1) + fc1(2)*particle_set(index_a)%r(1)
pv(2, 1) = pv(2, 1) + fc2(2)*particle_set(index_b)%r(1)
pv(2, 1) = pv(2, 1) + fc3(2)*particle_set(index_c)%r(1)
!pv(2,2)
pv(2, 2) = pv(2, 2) + fc1(2)*particle_set(index_a)%r(2)
pv(2, 2) = pv(2, 2) + fc2(2)*particle_set(index_b)%r(2)
pv(2, 2) = pv(2, 2) + fc3(2)*particle_set(index_c)%r(2)
!pv(2,3)
pv(2, 3) = pv(2, 3) + fc1(2)*particle_set(index_a)%r(3)
pv(2, 3) = pv(2, 3) + fc2(2)*particle_set(index_b)%r(3)
pv(2, 3) = pv(2, 3) + fc3(2)*particle_set(index_c)%r(3)
!pv(3,1)
pv(3, 1) = pv(3, 1) + fc1(3)*particle_set(index_a)%r(1)
pv(3, 1) = pv(3, 1) + fc2(3)*particle_set(index_b)%r(1)
pv(3, 1) = pv(3, 1) + fc3(3)*particle_set(index_c)%r(1)
!pv(3,2)
pv(3, 2) = pv(3, 2) + fc1(3)*particle_set(index_a)%r(2)
pv(3, 2) = pv(3, 2) + fc2(3)*particle_set(index_b)%r(2)
pv(3, 2) = pv(3, 2) + fc3(3)*particle_set(index_c)%r(2)
!pv(3,3)
pv(3, 3) = pv(3, 3) + fc1(3)*particle_set(index_a)%r(3)
pv(3, 3) = pv(3, 3) + fc2(3)*particle_set(index_b)%r(3)
pv(3, 3) = pv(3, 3) + fc3(3)*particle_set(index_c)%r(3)
END DO
! 4x6
DO iconst = 1, ng4x6
! pv gets updated with FULL multiplier
lambda_4x6 = lg4x6(iconst)%lambda
fc1 = lambda_4x6(1)*lg4x6(iconst)%fa + &
lambda_4x6(2)*lg4x6(iconst)%fb + &
lambda_4x6(3)*lg4x6(iconst)%fc
fc2 = -lambda_4x6(1)*lg4x6(iconst)%fa + &
lambda_4x6(4)*lg4x6(iconst)%fd + &
lambda_4x6(5)*lg4x6(iconst)%fe
fc3 = -lambda_4x6(2)*lg4x6(iconst)%fb - &
lambda_4x6(4)*lg4x6(iconst)%fd + &
lambda_4x6(6)*lg4x6(iconst)%ff
fc4 = -lambda_4x6(3)*lg4x6(iconst)%fc - &
lambda_4x6(5)*lg4x6(iconst)%fe - &
lambda_4x6(6)*lg4x6(iconst)%ff
index_a = g4x6_list(iconst)%a + first_atom - 1
index_b = g4x6_list(iconst)%b + first_atom - 1
index_c = g4x6_list(iconst)%c + first_atom - 1
index_d = g4x6_list(iconst)%d + first_atom - 1
!pv(1,1)
pv(1, 1) = pv(1, 1) + fc1(1)*particle_set(index_a)%r(1)
pv(1, 1) = pv(1, 1) + fc2(1)*particle_set(index_b)%r(1)
pv(1, 1) = pv(1, 1) + fc3(1)*particle_set(index_c)%r(1)
pv(1, 1) = pv(1, 1) + fc4(1)*particle_set(index_d)%r(1)
!pv(1,2)
pv(1, 2) = pv(1, 2) + fc1(1)*particle_set(index_a)%r(2)
pv(1, 2) = pv(1, 2) + fc2(1)*particle_set(index_b)%r(2)
pv(1, 2) = pv(1, 2) + fc3(1)*particle_set(index_c)%r(2)
pv(1, 2) = pv(1, 2) + fc4(1)*particle_set(index_d)%r(2)
!pv(1,3)
pv(1, 3) = pv(1, 3) + fc1(1)*particle_set(index_a)%r(3)
pv(1, 3) = pv(1, 3) + fc2(1)*particle_set(index_b)%r(3)
pv(1, 3) = pv(1, 3) + fc3(1)*particle_set(index_c)%r(3)
pv(1, 3) = pv(1, 3) + fc4(1)*particle_set(index_d)%r(3)
!pv(2,1)
pv(2, 1) = pv(2, 1) + fc1(2)*particle_set(index_a)%r(1)
pv(2, 1) = pv(2, 1) + fc2(2)*particle_set(index_b)%r(1)
pv(2, 1) = pv(2, 1) + fc3(2)*particle_set(index_c)%r(1)
pv(2, 1) = pv(2, 1) + fc4(2)*particle_set(index_d)%r(1)
!pv(2,2)
pv(2, 2) = pv(2, 2) + fc1(2)*particle_set(index_a)%r(2)
pv(2, 2) = pv(2, 2) + fc2(2)*particle_set(index_b)%r(2)
pv(2, 2) = pv(2, 2) + fc3(2)*particle_set(index_c)%r(2)
pv(2, 2) = pv(2, 2) + fc4(2)*particle_set(index_d)%r(2)
!pv(2,3)
pv(2, 3) = pv(2, 3) + fc1(2)*particle_set(index_a)%r(3)
pv(2, 3) = pv(2, 3) + fc2(2)*particle_set(index_b)%r(3)
pv(2, 3) = pv(2, 3) + fc3(2)*particle_set(index_c)%r(3)
pv(2, 3) = pv(2, 3) + fc4(2)*particle_set(index_d)%r(3)
!pv(3,1)
pv(3, 1) = pv(3, 1) + fc1(3)*particle_set(index_a)%r(1)
pv(3, 1) = pv(3, 1) + fc2(3)*particle_set(index_b)%r(1)
pv(3, 1) = pv(3, 1) + fc3(3)*particle_set(index_c)%r(1)
pv(3, 1) = pv(3, 1) + fc4(3)*particle_set(index_d)%r(1)
!pv(3,2)
pv(3, 2) = pv(3, 2) + fc1(3)*particle_set(index_a)%r(2)
pv(3, 2) = pv(3, 2) + fc2(3)*particle_set(index_b)%r(2)
pv(3, 2) = pv(3, 2) + fc3(3)*particle_set(index_c)%r(2)
pv(3, 2) = pv(3, 2) + fc4(3)*particle_set(index_d)%r(2)
!pv(3,3)
pv(3, 3) = pv(3, 3) + fc1(3)*particle_set(index_a)%r(3)
pv(3, 3) = pv(3, 3) + fc2(3)*particle_set(index_b)%r(3)
pv(3, 3) = pv(3, 3) + fc3(3)*particle_set(index_c)%r(3)
pv(3, 3) = pv(3, 3) + fc4(3)*particle_set(index_d)%r(3)
END DO
END SUBROUTINE pv_constraint_low
! **************************************************************************************************
!> \brief ...
!> \param pv ...
!> \param lcolv ...
!> \param particle_set ...
!> \par History
!> none
! **************************************************************************************************
SUBROUTINE pv_colv_eval(pv, lcolv, particle_set)
REAL(KIND=dp), DIMENSION(3, 3), INTENT(INOUT) :: pv
TYPE(local_colvar_constraint_type), INTENT(IN) :: lcolv
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
INTEGER :: i, iatm, ind, j
REAL(KIND=dp) :: lambda, tmp
REAL(KIND=dp), DIMENSION(3) :: f
DO iatm = 1, SIZE(lcolv%colvar_old%i_atom)
ind = lcolv%colvar_old%i_atom(iatm)
f = -lcolv%colvar_old%dsdr(:, iatm)
! pv gets updated with FULL multiplier
lambda = lcolv%lambda
DO i = 1, 3
tmp = lambda*particle_set(ind)%r(i)
DO j = 1, 3
pv(j, i) = pv(j, i) + f(j)*tmp
END DO
END DO
END DO
END SUBROUTINE pv_colv_eval
! **************************************************************************************************
!> \brief ...
!> \param roll_tol ...
!> \param iroll ...
!> \param char ...
!> \param matrix ...
!> \param veps ...
!> \par History
!> none
! **************************************************************************************************
SUBROUTINE check_tol(roll_tol, iroll, char, matrix, veps)
REAL(KIND=dp), INTENT(OUT) :: roll_tol
INTEGER, INTENT(INOUT) :: iroll
CHARACTER(LEN=*), INTENT(IN) :: char
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN), &
OPTIONAL :: matrix, veps
CHARACTER(LEN=*), PARAMETER :: routineN = 'check_tol', routineP = moduleN//':'//routineN
REAL(KIND=dp) :: local_tol
REAL(KIND=dp), DIMENSION(3, 3) :: diff_rattle, diff_shake
REAL(KIND=dp), DIMENSION(3, 3), SAVE :: matrix_old, veps_old
SELECT CASE (char)
CASE ('SHAKE')
IF (iroll == 1) THEN
matrix_old = matrix
roll_tol = -1.E10_dp
ELSE
roll_tol = 0.0_dp
diff_shake = ABS(matrix_old - matrix)
local_tol = MAXVAL(diff_shake)
roll_tol = MAX(roll_tol, local_tol)
matrix_old = matrix
END IF
iroll = iroll + 1
CASE ('RATTLE')
IF (iroll == 1) THEN
veps_old = veps
roll_tol = -1.E+10_dp
ELSE
roll_tol = 0.0_dp
! compute tolerance on veps
diff_rattle = ABS(veps - veps_old)
local_tol = MAXVAL(diff_rattle)
roll_tol = MAX(roll_tol, local_tol)
veps_old = veps
END IF
iroll = iroll + 1
END SELECT
END SUBROUTINE check_tol
! **************************************************************************************************
!> \brief ...
!> \param char ...
!> \param r_shake ...
!> \param v_shake ...
!> \param vector_r ...
!> \param vector_v ...
!> \param u ...
!> \par History
!> none
! **************************************************************************************************
SUBROUTINE get_roll_matrix(char, r_shake, v_shake, vector_r, vector_v, u)
CHARACTER(len=*), INTENT(IN) :: char
REAL(KIND=dp), DIMENSION(:, :), INTENT(OUT), &
OPTIONAL :: r_shake, v_shake
REAL(KIND=dp), DIMENSION(:), INTENT(IN), OPTIONAL :: vector_r, vector_v
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN), &
OPTIONAL :: u
CHARACTER(LEN=*), PARAMETER :: routineN = 'get_roll_matrix', &
routineP = moduleN//':'//routineN
INTEGER :: i
REAL(KIND=dp), DIMENSION(3, 3) :: diag
IF (PRESENT(r_shake)) r_shake = 0.0_dp
IF (PRESENT(v_shake)) v_shake = 0.0_dp
diag = 0.0_dp
SELECT CASE (char)
CASE ('SHAKE')
IF (PRESENT(u) .AND. PRESENT(vector_v) .AND. &
PRESENT(vector_r)) THEN
diag(1, 1) = vector_r(1)
diag(2, 2) = vector_r(2)
diag(3, 3) = vector_r(3)
r_shake = MATMUL_3X3(MATMUL_3X3(u, diag), TRANSPOSE_3D(u))
diag(1, 1) = vector_v(1)
diag(2, 2) = vector_v(2)
diag(3, 3) = vector_v(3)
v_shake = MATMUL_3X3(MATMUL_3X3(u, diag), TRANSPOSE_3D(u))
diag = MATMUL_3x3(r_shake, v_shake)
r_shake = diag
ELSEIF (.NOT. PRESENT(u) .AND. PRESENT(vector_v) .AND. &
PRESENT(vector_r)) THEN
DO i = 1, 3
r_shake(i, i) = vector_r(i)*vector_v(i)
v_shake(i, i) = vector_v(i)
END DO
ELSE
CPABORT("Not sufficient parameters")
END IF
CASE ('RATTLE')
IF (PRESENT(u) .AND. PRESENT(vector_v)) THEN
diag(1, 1) = vector_v(1)
diag(2, 2) = vector_v(2)
diag(3, 3) = vector_v(3)
v_shake = MATMUL_3x3(MATMUL_3X3(u, diag), TRANSPOSE_3D(u))
ELSEIF (.NOT. PRESENT(u) .AND. PRESENT(vector_v)) THEN
DO i = 1, 3
v_shake(i, i) = vector_v(i)
END DO
ELSE
CPABORT("Not sufficient parameters")
END IF
END SELECT
END SUBROUTINE get_roll_matrix
! **************************************************************************************************
!> \brief ...
!> \param particle_set ...
!> \param local_particles ...
!> \param pos ...
!> \param vel ...
!> \par History
!> Teodoro Laino [tlaino] 2007
! **************************************************************************************************
SUBROUTINE restore_temporary_set(particle_set, local_particles, pos, vel)
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(distribution_1d_type), POINTER :: local_particles
REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT), &
OPTIONAL :: pos, vel
CHARACTER(LEN=*), PARAMETER :: routineN = 'restore_temporary_set', &
routineP = moduleN//':'//routineN
INTEGER :: iparticle, iparticle_kind, &
iparticle_local, nparticle_local
LOGICAL, ALLOCATABLE, DIMENSION(:) :: wrk
ALLOCATE (wrk(SIZE(particle_set)))
wrk = .TRUE.
DO iparticle_kind = 1, SIZE(local_particles%n_el)
nparticle_local = local_particles%n_el(iparticle_kind)
DO iparticle_local = 1, nparticle_local
iparticle = local_particles%list(iparticle_kind)%array(iparticle_local)
wrk(iparticle) = .FALSE.
END DO
END DO
IF (PRESENT(vel)) THEN
DO iparticle = 1, SIZE(particle_set)
IF (wrk(iparticle)) THEN
vel(:, iparticle) = 0.0_dp
END IF
END DO
END IF
IF (PRESENT(pos)) THEN
DO iparticle = 1, SIZE(particle_set)
IF (wrk(iparticle)) THEN
pos(:, iparticle) = 0.0_dp
END IF
END DO
END IF
DEALLOCATE (wrk)
END SUBROUTINE restore_temporary_set
! **************************************************************************************************
!> \brief ...
!> \param group ...
!> \param pos ...
!> \param vel ...
!> \par History
!> Teodoro Laino [tlaino] 2007
! **************************************************************************************************
SUBROUTINE update_temporary_set(group, pos, vel)
INTEGER, INTENT(IN) :: group
REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT), &
OPTIONAL :: pos, vel
IF (PRESENT(pos)) THEN
CALL mp_sum(pos, group)
END IF
IF (PRESENT(vel)) THEN
CALL mp_sum(vel, group)
END IF
END SUBROUTINE update_temporary_set
END MODULE constraint_util