Documentation for module qs_force_types

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source: qs_force_types.F
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public Types:

qs_force_type
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public Subroutines/Functions:

Add force to a force_type variable.
Allocate a Quickstep force data structure.
Deallocate a Quickstep force data structure.
Replicate and sum up the force
SUBROUTINE
zero_qs_force (qs_force)
Initialize a Quickstep force data structure.

public Types:

TYPE :: qs_force_type

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REAL(dp),
DIMENSION(:,:), POINTER :: all_potential ...
REAL(dp),
DIMENSION(:,:), POINTER :: core_overlap ...
REAL(dp),
DIMENSION(:,:), POINTER :: gth_ppl ...
REAL(dp),
DIMENSION(:,:), POINTER :: gth_nlcc ...
REAL(dp),
DIMENSION(:,:), POINTER :: gth_ppnl ...
REAL(dp),
DIMENSION(:,:), POINTER :: kinetic ...
REAL(dp),
DIMENSION(:,:), POINTER :: overlap ...
REAL(dp),
DIMENSION(:,:), POINTER :: overlap_admm ...
REAL(dp),
DIMENSION(:,:), POINTER :: rho_core ...
REAL(dp),
DIMENSION(:,:), POINTER :: rho_elec ...
REAL(dp),
DIMENSION(:,:), POINTER :: rho_lri_elec ...
REAL(dp),
DIMENSION(:,:), POINTER :: vhxc_atom ...
REAL(dp),
DIMENSION(:,:), POINTER :: g0s_vh_elec ...
REAL(dp),
DIMENSION(:,:), POINTER :: repulsive ...
REAL(dp),
DIMENSION(:,:), POINTER :: dispersion ...
REAL(dp),
DIMENSION(:,:), POINTER :: other ...
REAL(dp),
DIMENSION(:,:), POINTER :: ch_pulay ...
REAL(dp),
DIMENSION(:,:), POINTER :: fock_4c ...
REAL(dp),
DIMENSION(:,:), POINTER :: ehrenfest ...
REAL(dp),
DIMENSION(:,:), POINTER :: efield ...
REAL(dp),
DIMENSION(:,:), POINTER :: eev ...
REAL(dp),
DIMENSION(:,:), POINTER :: mp2_sep ...
REAL(dp),
DIMENSION(:,:), POINTER :: mp2_non_sep ...
REAL(dp),
DIMENSION(:,:), POINTER :: total ...

SUBROUTINEadd_qs_force(force, qs_force, forcetype, atomic_kind_set)

Add force to a force_type variable.

Arguments:
REAL(dp),
INTENT(in)
:: force(:,:) Input force, dimension (3,natom)
POINTER
:: qs_force(:) The force type variable to be used
CHARACTER(*),
INTENT(in)
:: forcetype ...
POINTER
:: atomic_kind_set(:) ...

SUBROUTINEallocate_qs_force(qs_force, natom_of_kind)

Allocate a Quickstep force data structure.

Arguments:
POINTER
:: qs_force(:) ...
INTEGER,
INTENT(in)
:: natom_of_kind(:) ...

SUBROUTINEdeallocate_qs_force(qs_force)

Deallocate a Quickstep force data structure.

Arguments:
POINTER
:: qs_force(:) ...

SUBROUTINEreplicate_qs_force(qs_force, para_env)

Replicate and sum up the force

Arguments:
POINTER
:: qs_force(:) ...
POINTER
:: para_env ...

SUBROUTINEzero_qs_force(qs_force)

Initialize a Quickstep force data structure.

Arguments:
POINTER
:: qs_force(:) ...