xas_env_types::xas_environment_type Type Reference

Data Fields
integer	nao = 0
integer	exc_state = 0
integer	xas_estate = 0
integer	nexc_search = 0
integer	nexc_atoms = 0
integer	spin_channel = 0
integer	nvirtual = 0
integer	nvirtual2 = 0
integer	unoccupied_max_iter = 0
integer, dimension(:), pointer	atom_of_state => NULL()
integer, dimension(:), pointer	type_of_state => NULL()
integer, dimension(:), pointer	mykind_of_atom => NULL()
integer, dimension(:), pointer	mykind_of_kind => NULL()
integer, dimension(:), pointer	exc_atoms => NULL()
integer, dimension(:), pointer	nexc_states => NULL()
integer, dimension(:, :), pointer	state_of_atom => NULL()
real(dp)	ip_energy = 0.0_dp
real(dp)	occ_estate = 0.0_dp
real(dp)	unoccupied_eps = 0.0_dp
real(dp)	xas_nelectron = 0.0_dp
real(dp)	homo_occ = 0.0_dp
real(dp), dimension(:), pointer	all_evals => NULL()
real(dp), dimension(:), pointer	unoccupied_evals => NULL()
real(dp), dimension(:, :), pointer	spectrum => NULL()
real(dp), dimension(:, :), pointer	centers_wfn => NULL()
type(cp_2d_r_p_type), dimension(:), pointer	stogto_overlap => NULL()
type(gto_basis_set_p_type), dimension(:), pointer	my_gto_basis => NULL()
type(cp_fm_type), dimension(:), pointer	groundstate_coeff => NULL()
type(cp_fm_type), dimension(:, :), pointer	dip_fm_set => NULL()
type(cp_fm_pool_p_type), dimension(:), pointer	ao_mo_fm_pools => NULL()
type(cp_fm_type), pointer	excvec_coeff => NULL()
type(cp_fm_type), pointer	excvec_overlap => NULL()
type(cp_fm_type), pointer	unoccupied_orbs => NULL()
type(cp_fm_type), pointer	all_vectors => NULL()
type(dbcsr_p_type), dimension(:), pointer	ostrength_sm => NULL()
type(qs_loc_env_type), pointer	qs_loc_env => NULL()
type(qs_scf_env_type), pointer	scf_env => NULL()
type(scf_control_type), pointer	scf_control => NULL()

Detailed Description

Parameters

nao	number of atomic orbitals in the basis
exc_state	state that is now excited (this change atom by atom)
nvirtual	number of empy states to take into account for the spectrum
state_of_atom	for each atom the states that have to be excited (global index) dimension is the number of atoms to be excited by the largest number of included states
atom_of_state	atom to which each state is assigned, dimension is the number of states occupied that might be excited
nexc_states	number of states to be excited per atom dimension is the number of atoms to be excited
type_of_state	character of the state (1s,2s,2p...)
spectrum	for each excitation the energy and the oscillator strength
centers_wfn	for each wfn the center of charge (optimized by localization)
groundstate_coeff	temporary storage for the original mos coefficients
ostrength_sm	sin and cos integrals computed for the contracted GTO functions
dip_fm_set	fm for the sin and cos integrals to define the pos operator
qs_loc_env	environment for the localization procedure

History

created 05-2005

Author

MI

Definition at line 69 of file xas_env_types.F.

Field Documentation

nao

integer xas_env_types::xas_environment_type::nao = 0

Definition at line 70 of file xas_env_types.F.

exc_state

integer xas_env_types::xas_environment_type::exc_state = 0

Definition at line 70 of file xas_env_types.F.

xas_estate

integer xas_env_types::xas_environment_type::xas_estate = 0

Definition at line 70 of file xas_env_types.F.

nexc_search

integer xas_env_types::xas_environment_type::nexc_search = 0

Definition at line 71 of file xas_env_types.F.

nexc_atoms

integer xas_env_types::xas_environment_type::nexc_atoms = 0

Definition at line 71 of file xas_env_types.F.

spin_channel

integer xas_env_types::xas_environment_type::spin_channel = 0

Definition at line 72 of file xas_env_types.F.

nvirtual

integer xas_env_types::xas_environment_type::nvirtual = 0

Definition at line 73 of file xas_env_types.F.

nvirtual2

integer xas_env_types::xas_environment_type::nvirtual2 = 0

Definition at line 73 of file xas_env_types.F.

unoccupied_max_iter

integer xas_env_types::xas_environment_type::unoccupied_max_iter = 0

Definition at line 74 of file xas_env_types.F.

atom_of_state

integer, dimension(:), pointer xas_env_types::xas_environment_type::atom_of_state => NULL()

Definition at line 76 of file xas_env_types.F.

type_of_state

integer, dimension(:), pointer xas_env_types::xas_environment_type::type_of_state => NULL()

Definition at line 77 of file xas_env_types.F.

mykind_of_atom

integer, dimension(:), pointer xas_env_types::xas_environment_type::mykind_of_atom => NULL()

Definition at line 78 of file xas_env_types.F.

mykind_of_kind

integer, dimension(:), pointer xas_env_types::xas_environment_type::mykind_of_kind => NULL()

Definition at line 79 of file xas_env_types.F.

exc_atoms

integer, dimension(:), pointer xas_env_types::xas_environment_type::exc_atoms => NULL()

Definition at line 80 of file xas_env_types.F.

nexc_states

integer, dimension(:), pointer xas_env_types::xas_environment_type::nexc_states => NULL()

Definition at line 81 of file xas_env_types.F.

state_of_atom

integer, dimension(:, :), pointer xas_env_types::xas_environment_type::state_of_atom => NULL()

Definition at line 82 of file xas_env_types.F.

ip_energy

real(dp) xas_env_types::xas_environment_type::ip_energy = 0.0_dp

Definition at line 84 of file xas_env_types.F.

occ_estate

real(dp) xas_env_types::xas_environment_type::occ_estate = 0.0_dp

Definition at line 84 of file xas_env_types.F.

unoccupied_eps

real(dp) xas_env_types::xas_environment_type::unoccupied_eps = 0.0_dp

Definition at line 84 of file xas_env_types.F.

xas_nelectron

real(dp) xas_env_types::xas_environment_type::xas_nelectron = 0.0_dp

Definition at line 84 of file xas_env_types.F.

homo_occ

real(dp) xas_env_types::xas_environment_type::homo_occ = 0.0_dp

Definition at line 84 of file xas_env_types.F.

all_evals

real(dp), dimension(:), pointer xas_env_types::xas_environment_type::all_evals => NULL()

Definition at line 85 of file xas_env_types.F.

unoccupied_evals

real(dp), dimension(:), pointer xas_env_types::xas_environment_type::unoccupied_evals => NULL()

Definition at line 86 of file xas_env_types.F.

spectrum

real(dp), dimension(:, :), pointer xas_env_types::xas_environment_type::spectrum => NULL()

Definition at line 87 of file xas_env_types.F.

centers_wfn

real(dp), dimension(:, :), pointer xas_env_types::xas_environment_type::centers_wfn => NULL()

Definition at line 88 of file xas_env_types.F.

stogto_overlap

type(cp_2d_r_p_type), dimension(:), pointer xas_env_types::xas_environment_type::stogto_overlap => NULL()

Definition at line 89 of file xas_env_types.F.

my_gto_basis

type(gto_basis_set_p_type), dimension(:), pointer xas_env_types::xas_environment_type::my_gto_basis => NULL()

Definition at line 90 of file xas_env_types.F.

groundstate_coeff

type(cp_fm_type), dimension(:), pointer xas_env_types::xas_environment_type::groundstate_coeff => NULL()

Definition at line 91 of file xas_env_types.F.

dip_fm_set

type(cp_fm_type), dimension(:, :), pointer xas_env_types::xas_environment_type::dip_fm_set => NULL()

Definition at line 92 of file xas_env_types.F.

ao_mo_fm_pools

type(cp_fm_pool_p_type), dimension(:), pointer xas_env_types::xas_environment_type::ao_mo_fm_pools => NULL()

Definition at line 93 of file xas_env_types.F.

excvec_coeff

type(cp_fm_type), pointer xas_env_types::xas_environment_type::excvec_coeff => NULL()

Definition at line 95 of file xas_env_types.F.

excvec_overlap

type(cp_fm_type), pointer xas_env_types::xas_environment_type::excvec_overlap => NULL()

Definition at line 96 of file xas_env_types.F.

unoccupied_orbs

type(cp_fm_type), pointer xas_env_types::xas_environment_type::unoccupied_orbs => NULL()

Definition at line 97 of file xas_env_types.F.

all_vectors

type(cp_fm_type), pointer xas_env_types::xas_environment_type::all_vectors => NULL()

Definition at line 98 of file xas_env_types.F.

ostrength_sm

type(dbcsr_p_type), dimension(:), pointer xas_env_types::xas_environment_type::ostrength_sm => NULL()

Definition at line 99 of file xas_env_types.F.

qs_loc_env

type(qs_loc_env_type), pointer xas_env_types::xas_environment_type::qs_loc_env => NULL()

Definition at line 100 of file xas_env_types.F.

scf_env

type(qs_scf_env_type), pointer xas_env_types::xas_environment_type::scf_env => NULL()

Definition at line 101 of file xas_env_types.F.

scf_control

type(scf_control_type), pointer xas_env_types::xas_environment_type::scf_control => NULL()

Definition at line 102 of file xas_env_types.F.

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The documentation for this type was generated from the following file:

• xas_env_types.F