xray_diffraction.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	xray_diffraction

Functions/Subroutines
subroutine, public	xray_diffraction::xray_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).
subroutine, public	xray_diffraction::calculate_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.