Documentation for module xas_restart

Initialize the XAS orbitals for specific core excitations Either the GS orbitals are used as initial guess, or the xas mos are read from a previous calculation. In the latter case, the core-hole potetial should be the same.

source: xas_restart.F
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public Subroutines/Functions:

Find the index of the core orbital that has been excited by XAS
Once the mos and the occupation numbers are initialized the electronic density of the excited state can be calclated
Set up for reading the restart corresponing to the excitation of iatom If the corresponding restart file does not exist the GS orbitals are used as initial guess
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SUBROUTINEfind_excited_core_orbital(xas_env, mos, matrix_s)

Find the index of the core orbital that has been excited by XAS

Arguments:
POINTER
:: xas_env ...
POINTER
:: mos(:) ...
POINTER
:: matrix_s(:) ...

SUBROUTINExas_initialize_rho(qs_env, scf_env, scf_control)

Once the mos and the occupation numbers are initialized the electronic density of the excited state can be calclated

Arguments:
POINTER
:: qs_env ...
POINTER
:: scf_env ...
POINTER
:: scf_control ...

SUBROUTINExas_read_restart(xas_env, xas_section, qs_env, xas_method, iatom, estate)

Set up for reading the restart corresponing to the excitation of iatom If the corresponding restart file does not exist the GS orbitals are used as initial guess

Arguments:
POINTER
:: xas_env ...
POINTER
:: xas_section input section for XAS calculations qs_env:
POINTER
:: qs_env ...
INTEGER,
INTENT(in)
:: xas_method ...
INTEGER,
INTENT(in)
:: iatom index of the absorbing atom
INTEGER,
INTENT(out)
:: estate index of the core-hole orbital error:

SUBROUTINExas_write_restart(xas_env, xas_section, qs_env, xas_method, iatom)

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Arguments:
POINTER
:: xas_env ...
POINTER
:: xas_section ...
POINTER
:: qs_env ...
INTEGER,
INTENT(in)
:: xas_method ...
INTEGER,
INTENT(in)
:: iatom ...