xas_tdp_methods Module Reference

Methods for X-Ray absorption spectroscopy (XAS) using TDDFPT. More...

Functions/Subroutines
subroutine, public	xas_tdp (qs_env)
	Driver for XAS TDDFT calculations.
subroutine, public	xas_tdp_init (xas_tdp_env, xas_tdp_control, qs_env)
	Overall control and environment types initialization.

Detailed Description

Methods for X-Ray absorption spectroscopy (XAS) using TDDFPT.

Author

AB (11.2017)

Function/Subroutine Documentation

xas_tdp()

subroutine, public xas_tdp_methods::xas_tdp

(

type(qs_environment_type), pointer

qs_env

)

Driver for XAS TDDFT calculations.

Parameters

qs_env

the inherited qs_environment

Author

AB

Note

Empty for now...

Definition at line 163 of file xas_tdp_methods.F.

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xas_tdp_init()

subroutine, public xas_tdp_methods::xas_tdp_init	(	type(xas_tdp_env_type), pointer	xas_tdp_env,
		type(xas_tdp_control_type), pointer	xas_tdp_control,
		type(qs_environment_type), pointer	qs_env
	)

Overall control and environment types initialization.

Parameters

xas_tdp_env	the environment type to initialize
xas_tdp_control	the control type to initialize
qs_env	the inherited qs environement type

Definition at line 555 of file xas_tdp_methods.F.

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