Documentation for module ewalds

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source: ewalds.F
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public Subroutines/Functions:

computes the potential and the force from the g-space part of the 1/r potential Ref.: J.-P. Hansen, Enrico Fermi School, 1985 Note: Only the positive G-vectors are used in the sum.
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Computes the self interaction from g-space and the neutralizing background
Computes the self interaction per atom

SUBROUTINEewald_evaluate(ewald_env, ewald_pw, cell, atomic_kind_set, particle_set, local_particles, fg_coulomb, vg_coulomb, pv_g, use_virial, charges, e_coulomb, pv_coulomb)

computes the potential and the force from the g-space part of the 1/r potential Ref.: J.-P. Hansen, Enrico Fermi School, 1985 Note: Only the positive G-vectors are used in the sum.

Arguments:
POINTER
:: ewald_env ...
POINTER
:: ewald_pw ...
TYPE(cell_type),
POINTER
:: cell ...
POINTER
:: atomic_kind_set(:) ...
POINTER
:: particle_set(:) ...
POINTER
:: local_particles ...
REAL(dp),
INTENT(out)
:: fg_coulomb(:,:) ...
REAL(dp),
INTENT(out)
:: vg_coulomb ...
REAL(dp),
INTENT(out)
:: pv_g(:,:) ...
LOGICAL,
INTENT(in)
:: use_virial ...
REAL(dp),
OPTIONAL, POINTER
:: charges(:) ...
REAL(dp),
OPTIONAL, POINTER
:: e_coulomb(:) ...
REAL(dp),
OPTIONAL, POINTER
:: pv_coulomb(:,:,:) ...

SUBROUTINEewald_print(iw, pot_nonbond, e_gspace, e_self, e_neut, e_bonded)

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Arguments:
INTEGER,
INTENT(in)
:: iw ...
REAL(dp),
INTENT(in)
:: pot_nonbond ...
REAL(dp),
INTENT(in)
:: e_gspace ...
REAL(dp),
INTENT(in)
:: e_self ...
REAL(dp),
INTENT(in)
:: e_neut ...
REAL(dp),
INTENT(in)
:: e_bonded ...

SUBROUTINEewald_self(ewald_env, cell, atomic_kind_set, local_particles, e_self, e_neut, charges)

Computes the self interaction from g-space and the neutralizing background

Arguments:
POINTER
:: ewald_env ...
TYPE(cell_type),
POINTER
:: cell ...
POINTER
:: atomic_kind_set(:) ...
POINTER
:: local_particles ...
REAL(dp),
INTENT(out)
:: e_self ...
REAL(dp),
INTENT(out)
:: e_neut ...
REAL(dp),
POINTER
:: charges(:) ...

SUBROUTINEewald_self_atom(ewald_env, atomic_kind_set, local_particles, e_self, charges)

Computes the self interaction per atom

Arguments:
POINTER
:: ewald_env ...
POINTER
:: atomic_kind_set(:) ...
POINTER
:: local_particles ...
REAL(dp),
INTENT(inout)
:: e_self(:) ...
REAL(dp),
POINTER
:: charges(:) ...