xas_env_types Module Reference

define create destroy get and put information in xas_env to calculate the x-ray absorption spectra More...

Data Types
type	xas_environment_type

Functions/Subroutines
subroutine, public	get_xas_env (xas_env, exc_state, nao, nvirtual, nvirtual2, centers_wfn, atom_of_state, exc_atoms, nexc_states, type_of_state, mykind_of_atom, mykind_of_kind, state_of_atom, spectrum, groundstate_coeff, ostrength_sm, dip_fm_set, excvec_coeff, excvec_overlap, unoccupied_orbs, unoccupied_evals, unoccupied_max_iter, unoccupied_eps, all_vectors, all_evals, my_gto_basis, qs_loc_env, stogto_overlap, occ_estate, xas_nelectron, xas_estate, nexc_atoms, nexc_search, spin_channel, scf_env, scf_control)
	...
subroutine, public	set_xas_env (xas_env, nexc_search, spin_channel, nexc_atoms, nvirtual, nvirtual2, ip_energy, occ_estate, qs_loc_env, xas_estate, xas_nelectron, homo_occ, scf_env, scf_control)
	...
subroutine, public	xas_env_create (xas_env)
	...
subroutine, public	xas_env_release (xas_env)
	...

Detailed Description

define create destroy get and put information in xas_env to calculate the x-ray absorption spectra

History

created 05.2005

Author

MI (05.2005)

Function/Subroutine Documentation

get_xas_env()

subroutine, public xas_env_types::get_xas_env	(	type(xas_environment_type), intent(in)	xas_env,
		integer, intent(out), optional	exc_state,
		integer, intent(out), optional	nao,
		integer, intent(out), optional	nvirtual,
		integer, intent(out), optional	nvirtual2,
		real(dp), dimension(:, :), optional, pointer	centers_wfn,
		integer, dimension(:), optional, pointer	atom_of_state,
		integer, dimension(:), optional, pointer	exc_atoms,
		integer, dimension(:), optional, pointer	nexc_states,
		integer, dimension(:), optional, pointer	type_of_state,
		integer, dimension(:), optional, pointer	mykind_of_atom,
		integer, dimension(:), optional, pointer	mykind_of_kind,
		integer, dimension(:, :), optional, pointer	state_of_atom,
		real(dp), dimension(:, :), optional, pointer	spectrum,
		type(cp_fm_type), dimension(:), optional, pointer	groundstate_coeff,
		type(dbcsr_p_type), dimension(:), optional, pointer	ostrength_sm,
		type(cp_fm_type), dimension(:, :), optional, pointer	dip_fm_set,
		type(cp_fm_type), optional, pointer	excvec_coeff,
		type(cp_fm_type), optional, pointer	excvec_overlap,
		type(cp_fm_type), optional, pointer	unoccupied_orbs,
		real(dp), dimension(:), optional, pointer	unoccupied_evals,
		integer, intent(out), optional	unoccupied_max_iter,
		real(dp), optional	unoccupied_eps,
		type(cp_fm_type), optional, pointer	all_vectors,
		real(dp), dimension(:), optional, pointer	all_evals,
		type(gto_basis_set_p_type), dimension(:), optional, pointer	my_gto_basis,
		type(qs_loc_env_type), optional, pointer	qs_loc_env,
		type(cp_2d_r_p_type), dimension(:), optional, pointer	stogto_overlap,
		real(dp), intent(out), optional	occ_estate,
		real(dp), intent(out), optional	xas_nelectron,
		integer, intent(out), optional	xas_estate,
		integer, intent(out), optional	nexc_atoms,
		integer, intent(out), optional	nexc_search,
		integer, intent(out), optional	spin_channel,
		type(qs_scf_env_type), optional, pointer	scf_env,
		type(scf_control_type), optional, pointer	scf_control
	)

...

Parameters

xas_env	...
exc_state	...
nao	...
nvirtual	...
nvirtual2	...
centers_wfn	...
atom_of_state	...
exc_atoms	...
nexc_states	...
type_of_state	...
mykind_of_atom	...
mykind_of_kind	...
state_of_atom	...
spectrum	...
groundstate_coeff	...
ostrength_sm	...
dip_fm_set	...
excvec_coeff	...
excvec_overlap	...
unoccupied_orbs	...
unoccupied_evals	...
unoccupied_max_iter	...
unoccupied_eps	...
all_vectors	...
all_evals	...
my_gto_basis	...
qs_loc_env	...
stogto_overlap	...
occ_estate	...
xas_nelectron	...
xas_estate	...
nexc_atoms	...
nexc_search	...
spin_channel	...
scf_env	...
scf_control	...

Definition at line 146 of file xas_env_types.F.

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set_xas_env()

subroutine, public xas_env_types::set_xas_env	(	type(xas_environment_type), intent(inout)	xas_env,
		integer, intent(in), optional	nexc_search,
		integer, intent(in), optional	spin_channel,
		integer, intent(in), optional	nexc_atoms,
		integer, intent(in), optional	nvirtual,
		integer, intent(in), optional	nvirtual2,
		real(dp), intent(in), optional	ip_energy,
		real(dp), intent(in), optional	occ_estate,
		type(qs_loc_env_type), optional, pointer	qs_loc_env,
		integer, intent(in), optional	xas_estate,
		real(dp), intent(in), optional	xas_nelectron,
		real(dp), intent(in), optional	homo_occ,
		type(qs_scf_env_type), optional, pointer	scf_env,
		type(scf_control_type), optional, pointer	scf_control
	)

...

Parameters

xas_env	...
nexc_search	...
spin_channel	...
nexc_atoms	...
nvirtual	...
nvirtual2	...
ip_energy	...
occ_estate	...
qs_loc_env	...
xas_estate	...
xas_nelectron	...
homo_occ	...
scf_env	...
scf_control	...

Definition at line 240 of file xas_env_types.F.

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xas_env_create()

subroutine, public xas_env_types::xas_env_create

(

type(xas_environment_type), intent(out)

xas_env

)

...

Parameters

xas_env

...

Definition at line 298 of file xas_env_types.F.

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xas_env_release()

subroutine, public xas_env_types::xas_env_release

(

type(xas_environment_type), intent(inout)

xas_env

)

...

Parameters

xas_env

...

Definition at line 328 of file xas_env_types.F.

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