xas_methods Module Reference

driver for the xas calculation and xas_scf for the tp method More...

Functions/Subroutines
subroutine, public	xas (qs_env, dft_control)
	Driver for xas calculations The initial mos are prepared A loop on the atoms to be excited is started For each atom the state to be excited is identified An scf optimization using the TP scheme or TD-DFT is used to evaluate the spectral energies and oscillator strengths.
subroutine, public	calc_stogto_overlap (base_a, base_b, matrix)
	...

Detailed Description

driver for the xas calculation and xas_scf for the tp method

History

created 05.2005 replace overlap integral routine [07.2014,JGH]

Author

MI (05.2005)

Function/Subroutine Documentation

xas()

subroutine, public xas_methods::xas	(	type(qs_environment_type), pointer	qs_env,
		type(dft_control_type), pointer	dft_control
	)

Driver for xas calculations The initial mos are prepared A loop on the atoms to be excited is started For each atom the state to be excited is identified An scf optimization using the TP scheme or TD-DFT is used to evaluate the spectral energies and oscillator strengths.

Parameters

qs_env	the qs_env, the xas_env lives in
dft_control	...

History

05.2005 created [MI]

Author

MI

Note

the iteration counter is not finalized yet only the transition potential approach is active the localization can be switched off, otherwise it uses by default the berry phase approach The number of states to be localized is xas_controlnexc_search In general only the core states are needed

Definition at line 161 of file xas_methods.F.

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calc_stogto_overlap()

subroutine, public xas_methods::calc_stogto_overlap	(	type(gto_basis_set_type), pointer	base_a,
		type(gto_basis_set_type), pointer	base_b,
		real(dp), dimension(:, :), pointer	matrix
	)

...

Parameters

base_a	...
base_b	...
matrix	...

Definition at line 1401 of file xas_methods.F.

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