Documentation for module constraint_clv

Module that handles the COLLECTIVE constraints

source: constraint_clv.F
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public Subroutines/Functions:

Intermolecular subroutine rattle algorithm for collective variables constraints updates the multiplier one molecule type at a time
Intramolecular subroutine rattle algorithm for collective variables constraints updates the multiplier one molecule type at a time
Intermolecular subroutine rattle algorithm (box allowed to change) for collective variables constraints updates the multiplier one molecule type at a time
Intramolecular subroutine rattle algorithm (box allowed to change) for collective variables constraints updates the multiplier one molecule type at a time
Intermolecular subroutine shake_colv algorithm for collective variables constraints updates the multiplier one molecule type at a time
Intramolecular subroutine shake_colv algorithm for collective variables constraints updates the multiplier one molecule type at a time
Intermolecular subroutine shake algorithm (box allowed to change) for collective variables constraints updates the multiplier one molecule type at a time
Intramolecular subroutine shake algorithm (box allowed to change) for collective variables constraints updates the multiplier one molecule type at a time
Intermolecular subroutine for updating the TARGET value for collective constraints
Intramolecular subroutine for updating the TARGET value of collective constraints

SUBROUTINErattle_colv_ext(gci, particle_set, vel, dt, irattle, cell, imass, max_sigma)

Intermolecular subroutine rattle algorithm for collective variables constraints updates the multiplier one molecule type at a time

Arguments:
POINTER
:: gci ...
POINTER
:: particle_set(:) ...
REAL(dp),
INTENT(inout)
:: vel(:,:) ...
REAL(dp),
INTENT(in)
:: dt ...
INTEGER,
INTENT(in)
:: irattle ...
TYPE(cell_type),
POINTER
:: cell ...
REAL(dp)
:: imass(:) ...
REAL(dp),
INTENT(inout)
:: max_sigma ...

SUBROUTINErattle_colv_int(molecule, particle_set, vel, dt, irattle, cell, imass, max_sigma)

Intramolecular subroutine rattle algorithm for collective variables constraints updates the multiplier one molecule type at a time

Arguments:
POINTER
:: molecule ...
POINTER
:: particle_set(:) ...
REAL(dp),
INTENT(inout)
:: vel(:,:) ...
REAL(dp),
INTENT(in)
:: dt ...
INTEGER,
INTENT(in)
:: irattle ...
TYPE(cell_type),
POINTER
:: cell ...
REAL(dp)
:: imass(:) ...
REAL(dp),
INTENT(inout)
:: max_sigma ...

SUBROUTINErattle_roll_colv_ext(gci, particle_set, vel, r_rattle, dt, irattle, veps, cell, imass, max_sigma)

Intermolecular subroutine rattle algorithm (box allowed to change) for collective variables constraints updates the multiplier one molecule type at a time

Arguments:
POINTER
:: gci ...
POINTER
:: particle_set(:) ...
REAL(dp),
INTENT(inout)
:: vel(:,:) ...
REAL(dp),
INTENT(in)
:: r_rattle(:,:) ...
REAL(dp),
INTENT(in)
:: dt ...
INTEGER,
INTENT(in)
:: irattle ...
REAL(dp),
INTENT(in)
:: veps(:,:) ...
TYPE(cell_type),
POINTER
:: cell ...
REAL(dp)
:: imass(:) ...
REAL(dp),
INTENT(inout)
:: max_sigma ...

SUBROUTINErattle_roll_colv_int(molecule, particle_set, vel, r_rattle, dt, irattle, veps, cell, imass, max_sigma)

Intramolecular subroutine rattle algorithm (box allowed to change) for collective variables constraints updates the multiplier one molecule type at a time

Arguments:
POINTER
:: molecule ...
POINTER
:: particle_set(:) ...
REAL(dp),
INTENT(inout)
:: vel(:,:) ...
REAL(dp),
INTENT(in)
:: r_rattle(:,:) ...
REAL(dp),
INTENT(in)
:: dt ...
INTEGER,
INTENT(in)
:: irattle ...
REAL(dp),
INTENT(in)
:: veps(:,:) ...
TYPE(cell_type),
POINTER
:: cell ...
REAL(dp)
:: imass(:) ...
REAL(dp),
INTENT(inout)
:: max_sigma ...

SUBROUTINEshake_colv_ext(gci, particle_set, pos, vel, dt, ishake, cell, imass, max_sigma)

Intermolecular subroutine shake_colv algorithm for collective variables constraints updates the multiplier one molecule type at a time

Arguments:
POINTER
:: gci ...
POINTER
:: particle_set(:) ...
REAL(dp),
INTENT(inout)
:: pos(:,:) ...
REAL(dp),
INTENT(inout)
:: vel(:,:) ...
REAL(dp),
INTENT(in)
:: dt ...
INTEGER,
INTENT(in)
:: ishake ...
TYPE(cell_type),
POINTER
:: cell ...
REAL(dp)
:: imass(:) ...
REAL(dp),
INTENT(inout)
:: max_sigma ...

SUBROUTINEshake_colv_int(molecule, particle_set, pos, vel, dt, ishake, cell, imass, max_sigma)

Intramolecular subroutine shake_colv algorithm for collective variables constraints updates the multiplier one molecule type at a time

Arguments:
POINTER
:: molecule ...
POINTER
:: particle_set(:) ...
REAL(dp),
INTENT(inout)
:: pos(:,:) ...
REAL(dp),
INTENT(inout)
:: vel(:,:) ...
REAL(dp),
INTENT(in)
:: dt ...
INTEGER,
INTENT(in)
:: ishake ...
TYPE(cell_type),
POINTER
:: cell ...
REAL(dp)
:: imass(:) ...
REAL(dp),
INTENT(inout)
:: max_sigma ...

SUBROUTINEshake_roll_colv_ext(gci, particle_set, pos, vel, r_shake, v_shake, dt, ishake, cell, imass, max_sigma)

Intermolecular subroutine shake algorithm (box allowed to change) for collective variables constraints updates the multiplier one molecule type at a time

Arguments:
POINTER
:: gci ...
POINTER
:: particle_set(:) ...
REAL(dp),
INTENT(inout)
:: pos(:,:) ...
REAL(dp),
INTENT(inout)
:: vel(:,:) ...
REAL(dp),
INTENT(in)
:: r_shake(:,:) ...
REAL(dp),
INTENT(in)
:: v_shake(:,:) ...
REAL(dp),
INTENT(in)
:: dt ...
INTEGER,
INTENT(in)
:: ishake ...
TYPE(cell_type),
POINTER
:: cell ...
REAL(dp)
:: imass(:) ...
REAL(dp),
INTENT(inout)
:: max_sigma ...

SUBROUTINEshake_roll_colv_int(molecule, particle_set, pos, vel, r_shake, v_shake, dt, ishake, cell, imass, max_sigma)

Intramolecular subroutine shake algorithm (box allowed to change) for collective variables constraints updates the multiplier one molecule type at a time

Arguments:
POINTER
:: molecule ...
POINTER
:: particle_set(:) ...
REAL(dp),
INTENT(inout)
:: pos(:,:) ...
REAL(dp),
INTENT(inout)
:: vel(:,:) ...
REAL(dp),
INTENT(in)
:: r_shake(:,:) ...
REAL(dp),
INTENT(in)
:: v_shake(:,:) ...
REAL(dp),
INTENT(in)
:: dt ...
INTEGER,
INTENT(in)
:: ishake ...
TYPE(cell_type),
POINTER
:: cell ...
REAL(dp)
:: imass(:) ...
REAL(dp),
INTENT(inout)
:: max_sigma ...

SUBROUTINEshake_update_colv_ext(gci, dt, motion_section)

Intermolecular subroutine for updating the TARGET value for collective constraints

Arguments:
POINTER
:: gci ...
REAL(dp),
INTENT(in)
:: dt ...
POINTER
:: motion_section ...

SUBROUTINEshake_update_colv_int(molecule, dt, motion_section)

Intramolecular subroutine for updating the TARGET value of collective constraints

Arguments:
POINTER
:: molecule ...
REAL(dp),
INTENT(in)
:: dt ...
POINTER
:: motion_section ...