xas_methods.F File Reference

#include "./base/base_uses.f90"

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Modules
module	xas_methods
	driver for the xas calculation and xas_scf for the tp method

Functions/Subroutines
subroutine, public	xas_methods::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	xas_methods::calc_stogto_overlap (base_a, base_b, matrix)
	...