(git:0de0cc2)
qs_ks_apply_restraints.F File Reference

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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. More...
 
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)
 ... More...
 
subroutine, public qs_ks_apply_restraints::qs_ks_s2_restraint (dft_control, qs_env, matrix_s, energy, calculate_forces, just_energy)
 ... More...