constraint_clv.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	constraint_clv
	Module that handles the COLLECTIVE constraints.

Functions/Subroutines
subroutine, public	constraint_clv::shake_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.
subroutine, public	constraint_clv::shake_update_colv_int (molecule, dt, motion_section)
	Intramolecular subroutine for updating the TARGET value of collective constraints.
subroutine, public	constraint_clv::rattle_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.
subroutine, public	constraint_clv::shake_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.
subroutine, public	constraint_clv::rattle_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.
subroutine, public	constraint_clv::shake_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.
subroutine, public	constraint_clv::shake_update_colv_ext (gci, dt, motion_section)
	Intermolecular subroutine for updating the TARGET value for collective constraints.
subroutine, public	constraint_clv::rattle_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.
subroutine, public	constraint_clv::shake_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.
subroutine, public	constraint_clv::rattle_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.