Documentation for module xas_methods

driver for the xas calculation and xas_scf for the tp method

source: xas_methods.F
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public Subroutines/Functions:

SUBROUTINE
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

SUBROUTINExas(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

Arguments:
POINTER
:: qs_env the qs_env, the xas_env lives in
POINTER
:: dft_control ...