Documentation for module xray_diffraction

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source: xray_diffraction.F
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public Subroutines/Functions:

The total electronic density in reciprocal space (g-space) is calculated.
Calculate the coherent X-ray diffraction spectrum using the total electronic density in reciprocal space (g-space).

SUBROUTINEcalculate_rhotot_elec_gspace(qs_env, auxbas_pw_pool, rhotot_elec_gspace, q_max, rho_hard, rho_soft, fsign)

The total electronic density in reciprocal space (g-space) is calculated.

Arguments:
POINTER
:: qs_env ...
POINTER
:: auxbas_pw_pool ...
TYPE(pw_p_type),
INTENT(inout)
:: rhotot_elec_gspace ...
REAL(dp),
INTENT(in)
:: q_max ...
REAL(dp),
INTENT(out)
:: rho_hard ...
REAL(dp),
INTENT(out)
:: rho_soft ...
REAL(dp),
INTENT(in),
OPTIONAL
:: fsign ...

SUBROUTINExray_diffraction_spectrum(qs_env, unit_number, q_max)

Calculate the coherent X-ray diffraction spectrum using the total electronic density in reciprocal space (g-space).

Arguments:
POINTER
:: qs_env ...
INTEGER,
INTENT(in)
:: unit_number ...
REAL(dp),
INTENT(in)
:: q_max ...