Functions/Subroutines
subroutine, public	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	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.

Detailed Description

Literature: M. Krack, A. Gambirasio, and M. Parrinello, "Ab-initio x-ray scattering of liquid water", J. Chem. Phys. 117, 9409 (2002)

Function/Subroutine Documentation

subroutine, public xray_diffraction::xray_diffraction_spectrum	(	type(qs_environment_type), pointer	qs_env,
		integer, intent(in)	unit_number,
		real(kind=dp), intent(in)	q_max
	)

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

Parameters

Definition at line 84 of file xray_diffraction.F.

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subroutine, public xray_diffraction::calculate_rhotot_elec_gspace	(	type(qs_environment_type), pointer	qs_env,
		type(pw_pool_type), pointer	auxbas_pw_pool,
		type(pw_c1d_gs_type), intent(inout)	rhotot_elec_gspace,
		real(kind=dp), intent(in)	q_max,
		real(kind=dp), intent(out)	rho_hard,
		real(kind=dp), intent(out)	rho_soft,
		real(kind=dp), intent(in), optional	fsign
	)

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

Parameters

Definition at line 484 of file xray_diffraction.F.

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