Documentation for module qs_ks_apply_restraints

Set of routines to apply restraints to the KS hamiltonian

source: qs_ks_apply_restraints.F
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public Subroutines/Functions:

Apply a Becke constraint
Apply a CDFT constraint
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SUBROUTINEqs_ks_becke_constraint(qs_env, auxbas_pw_pool, calculate_forces, matrix_s, becke)

Apply a Becke constraint

Arguments:
POINTER
:: qs_env the qs_env where to apply the constraint
POINTER
:: auxbas_pw_pool the pool that owns the real space grid where the Becke potential is defined
LOGICAL,
INTENT(in)
:: calculate_forces if forces should be calculated
POINTER
:: matrix_s(:,:) the overlap matrix
POINTER
:: becke the Becke control type

SUBROUTINEqs_ks_cdft_constraint(qs_env, auxbas_pw_pool, calculate_forces, cdft_control)

Apply a CDFT constraint

Arguments:
POINTER
:: qs_env the qs_env where to apply the constraint
POINTER
:: auxbas_pw_pool the pool that owns the real space grid where the CDFT potential is defined
LOGICAL,
INTENT(in)
:: calculate_forces if forces should be calculated
POINTER
:: cdft_control the CDFT control type

SUBROUTINEqs_ks_mulliken_restraint(energy, dft_control, just_energy, para_env, ks_matrix, matrix_s, rho, mulliken_order_p)

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Arguments:
POINTER
:: energy ...
POINTER
:: dft_control ...
LOGICAL,
INTENT(in)
:: just_energy ...
POINTER
:: para_env ...
POINTER
:: ks_matrix(:,:) ...
POINTER
:: matrix_s(:,:) ...
POINTER
:: rho ...
REAL(dp)
:: mulliken_order_p ...

SUBROUTINEqs_ks_s2_restraint(dft_control, qs_env, matrix_s, energy, calculate_forces, just_energy)

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Arguments:
POINTER
:: dft_control ...
POINTER
:: qs_env ...
POINTER
:: matrix_s(:,:) ...
POINTER
:: energy ...
LOGICAL,
INTENT(in)
:: calculate_forces ...
LOGICAL,
INTENT(in)
:: just_energy ...