xas_restart.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
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.

Functions/Subroutines
subroutine, public	xas_restart::xas_read_restart (xas_env, xas_section, qs_env, xas_method, iatom, estate, istate)
	Set up for reading the restart corresponding to the excitation of iatom If the corresponding restart file does not exist the GS orbitals are used as initial guess.
subroutine, public	xas_restart::xas_write_restart (xas_env, xas_section, qs_env, xas_method, iatom, istate)
	...
subroutine, public	xas_restart::xas_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.
subroutine, public	xas_restart::find_excited_core_orbital (xas_env, mos, matrix_s)
	Find the index of the core orbital that has been excited by XAS.