xas_restart Module Reference

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. More...

Functions/Subroutines
subroutine, public	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_write_restart (xas_env, xas_section, qs_env, xas_method, iatom, istate)
	...
subroutine, public	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	find_excited_core_orbital (xas_env, mos, matrix_s)
	Find the index of the core orbital that has been excited by XAS.

Detailed Description

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.

Note

The restart with the same core-hole potential should be checked and a wrong restart should stop the program

History

created 09.2006

Author

MI (09.2006)

Function/Subroutine Documentation

xas_read_restart()

subroutine, public xas_restart::xas_read_restart	(	type(xas_environment_type), pointer	xas_env,
		type(section_vals_type), pointer	xas_section,
		type(qs_environment_type), pointer	qs_env,
		integer, intent(in)	xas_method,
		integer, intent(in)	iatom,
		integer, intent(out)	estate,
		integer, intent(in)	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.

Parameters

xas_env	...
xas_section	input section for XAS calculations qs_env:
qs_env	...
xas_method	...
iatom	index of the absorbing atom
estate	index of the core-hole orbital
istate	counter of excited states per atom error:

History

09.2006 created [MI]

Author

MI

Definition at line 103 of file xas_restart.F.

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xas_write_restart()

subroutine, public xas_restart::xas_write_restart	(	type(xas_environment_type), pointer	xas_env,
		type(section_vals_type), pointer	xas_section,
		type(qs_environment_type), pointer	qs_env,
		integer, intent(in)	xas_method,
		integer, intent(in)	iatom,
		integer, intent(in)	istate
	)

...

Parameters

xas_env	...
xas_section	...
qs_env	...
xas_method	...
iatom	...
istate	...

Definition at line 277 of file xas_restart.F.

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xas_initialize_rho()

subroutine, public xas_restart::xas_initialize_rho	(	type(qs_environment_type), pointer	qs_env,
		type(qs_scf_env_type), pointer	scf_env,
		type(scf_control_type), pointer	scf_control
	)

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

Parameters

qs_env	...
scf_env	...
scf_control	...

History

09-2006 MI created

Author

MI

Definition at line 386 of file xas_restart.F.

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find_excited_core_orbital()

subroutine, public xas_restart::find_excited_core_orbital	(	type(xas_environment_type), pointer	xas_env,
		type(mo_set_type), dimension(:), pointer	mos,
		type(dbcsr_p_type), dimension(:), pointer	matrix_s
	)

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

Parameters

xas_env	...
mos	...
matrix_s	...

History

03-2010 MI created

Author

MI

Definition at line 461 of file xas_restart.F.

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