Documentation for module constraint_util

Contains routines useful for the application of constraints during MD

source: constraint_util.F
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public Subroutines/Functions:

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saves all of the old variables
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SUBROUTINEcheck_tol(roll_tol, iroll, char, matrix, veps)

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Arguments:
REAL(dp),
INTENT(out)
:: roll_tol ...
INTEGER,
INTENT(inout)
:: iroll ...
CHARACTER(*),
INTENT(in)
:: char ...
REAL(dp),
INTENT(in),
OPTIONAL
:: matrix(:,:) ...
REAL(dp),
INTENT(in),
OPTIONAL
:: veps(:,:) ...

SUBROUTINEgetold(gci, local_molecules, molecule_set, molecule_kind_set, particle_set, cell)

saves all of the old variables

Arguments:
POINTER
:: gci ...
POINTER
:: local_molecules ...
POINTER
:: molecule_set(:) ...
POINTER
:: molecule_kind_set(:) ...
POINTER
:: particle_set(:) ...
TYPE(cell_type),
POINTER
:: cell ...

SUBROUTINEget_roll_matrix(char, r_shake, v_shake, vector_r, vector_v, u)

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Arguments:
CHARACTER(*),
INTENT(in)
:: char ...
REAL(dp),
INTENT(out),
OPTIONAL
:: r_shake(:,:) ...
REAL(dp),
INTENT(out),
OPTIONAL
:: v_shake(:,:) ...
REAL(dp),
INTENT(in),
OPTIONAL
:: vector_r(:) ...
REAL(dp),
INTENT(in),
OPTIONAL
:: vector_v(:) ...
REAL(dp),
INTENT(in),
OPTIONAL
:: u(:,:) ...

SUBROUTINEpv_constraint(gci, local_molecules, molecule_set, molecule_kind_set, particle_set, virial, group)

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Arguments:
POINTER
:: gci ...
POINTER
:: local_molecules ...
POINTER
:: molecule_set(:) ...
POINTER
:: molecule_kind_set(:) ...
POINTER
:: particle_set(:) ...
INTENT(inout)
:: virial ...
INTEGER,
INTENT(in)
:: group ...

SUBROUTINErestore_temporary_set(particle_set, local_particles, pos, vel)

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Arguments:
POINTER
:: particle_set(:) ...
POINTER
:: local_particles ...
REAL(dp),
INTENT(inout),
OPTIONAL
:: pos(:,:) ...
REAL(dp),
INTENT(inout),
OPTIONAL
:: vel(:,:) ...

SUBROUTINEupdate_temporary_set(group, pos, vel)

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Arguments:
INTEGER,
INTENT(in)
:: group ...
REAL(dp),
INTENT(inout),
OPTIONAL
:: pos(:,:) ...
REAL(dp),
INTENT(inout),
OPTIONAL
:: vel(:,:) ...