qs_ks_apply_restraints.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_ks_apply_restraints
	Set of routines to apply restraints to the KS hamiltonian.

Functions/Subroutines
subroutine, public	qs_ks_apply_restraints::qs_ks_cdft_constraint (qs_env, auxbas_pw_pool, calculate_forces, cdft_control)
	Apply a CDFT constraint.
subroutine, public	qs_ks_apply_restraints::qs_ks_mulliken_restraint (energy, dft_control, just_energy, para_env, ks_matrix, matrix_s, rho, mulliken_order_p)
	...
subroutine, public	qs_ks_apply_restraints::qs_ks_s2_restraint (dft_control, qs_env, matrix_s, energy, calculate_forces, just_energy)
	...