Documentation for module xas_env_types

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

source: xas_env_types.F
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public Types:

xas_environment_type
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public Subroutines/Functions:

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SUBROUTINE
xas_env_create (xas_env)
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SUBROUTINE
xas_env_retain (xas_env)
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public Types:

TYPE :: xas_environment_type

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INTEGER
:: ref_count counter for pointers to xas_env
INTEGER
:: iter_count counter for the step at which xas is calculated
INTEGER
:: nao number of atomic orbitals in the basis
INTEGER
:: exc_state state that is now excited (this change atom by atom)
INTEGER
:: xas_estate ...
INTEGER
:: nexc_search ...
INTEGER
:: nexc_atoms ...
INTEGER
:: nvirtual number of empy states to take into account for the spectrum
INTEGER
:: nvirtual2 ...
INTEGER
:: unoccupied_max_iter ...
INTEGER,
DIMENSION(:), POINTER :: state_of_atom for each atom the state that have to be excited (global index) dimension is the number of atoms to be excited
INTEGER,
DIMENSION(:), POINTER :: atom_of_state atom to which each state is assigned, dimension is the number of states occupied that might be excited
INTEGER,
DIMENSION(:), POINTER :: type_of_state character of the state (1s,2s,2p...)
INTEGER,
DIMENSION(:), POINTER :: mykind_of_atom ...
INTEGER,
DIMENSION(:), POINTER :: mykind_of_kind ...
INTEGER,
DIMENSION(:), POINTER :: exc_atoms ...
REAL(dp)
:: ip_energy ...
REAL(dp)
:: occ_estate ...
REAL(dp)
:: unoccupied_eps ...
REAL(dp)
:: xas_nelectron ...
REAL(dp)
:: homo_occ ...
REAL(dp),
DIMENSION(:), POINTER :: all_evals ...
REAL(dp),
DIMENSION(:), POINTER :: unoccupied_evals ...
REAL(dp),
DIMENSION(:,:), POINTER :: spectrum for each excitation the energy and the oscillator strength
REAL(dp),
DIMENSION(:,:), POINTER :: centers_wfn for each wfn the center of charge (optimized by localization)
DIMENSION(:), POINTER :: stogto_overlap ...
DIMENSION(:), POINTER :: my_gto_basis ...
DIMENSION(:), POINTER :: groundstate_coeff temporary storage for the original mos coefficients
DIMENSION(:,:), POINTER :: dip_fm_set fm for the sin and cos integrals to define the pos operator
DIMENSION(:), POINTER :: ao_mo_fm_pools ...
TYPE(cp_fm_type),
POINTER :: excvec_coeff ...
TYPE(cp_fm_type),
POINTER :: excvec_overlap ...
TYPE(cp_fm_type),
POINTER :: unoccupied_orbs ...
TYPE(cp_fm_type),
POINTER :: all_vectors ...
DIMENSION(:), POINTER :: ostrength_sm sin and cos integrals computed for the contracted GTO functions
POINTER :: qs_loc_env environment for the localization procedure
POINTER :: scf_env ...
POINTER :: scf_control ...

SUBROUTINEget_xas_env(xas_env, iter_count, exc_state, nao, nvirtual, nvirtual2, centers_wfn, atom_of_state, exc_atoms, 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, scf_env, scf_control)

...

Arguments:
POINTER
:: xas_env ...
INTEGER,
INTENT(out),
OPTIONAL
:: iter_count ...
INTEGER,
INTENT(out),
OPTIONAL
:: exc_state ...
INTEGER,
INTENT(out),
OPTIONAL
:: nao ...
INTEGER,
INTENT(out),
OPTIONAL
:: nvirtual ...
INTEGER,
INTENT(out),
OPTIONAL
:: nvirtual2 ...
REAL(dp),
OPTIONAL, POINTER
:: centers_wfn(:,:) ...
INTEGER,
OPTIONAL, POINTER
:: atom_of_state(:) ...
INTEGER,
OPTIONAL, POINTER
:: exc_atoms(:) ...
INTEGER,
OPTIONAL, POINTER
:: type_of_state(:) ...
INTEGER,
OPTIONAL, POINTER
:: mykind_of_atom(:) ...
INTEGER,
OPTIONAL, POINTER
:: mykind_of_kind(:) ...
INTEGER,
OPTIONAL, POINTER
:: state_of_atom(:) ...
REAL(dp),
OPTIONAL, POINTER
:: spectrum(:,:) ...
OPTIONAL, POINTER
:: groundstate_coeff(:) ...
OPTIONAL, POINTER
:: ostrength_sm(:) ...
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),
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),
OPTIONAL, POINTER
:: all_evals(:) ...
OPTIONAL, POINTER
:: my_gto_basis(:) ...
OPTIONAL, POINTER
:: qs_loc_env ...
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 ...
OPTIONAL, POINTER
:: scf_env ...
OPTIONAL, POINTER
:: scf_control ...

SUBROUTINEset_xas_env(xas_env, iter_count, nexc_search, nexc_atoms, nvirtual, nvirtual2, ip_energy, occ_estate, qs_loc_env, xas_estate, xas_nelectron, homo_occ, scf_env, scf_control)

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Arguments:
POINTER
:: xas_env ...
INTEGER,
INTENT(in),
OPTIONAL
:: iter_count ...
INTEGER,
INTENT(in),
OPTIONAL
:: nexc_search ...
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 ...
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 ...
OPTIONAL, POINTER
:: scf_env ...
OPTIONAL, POINTER
:: scf_control ...

SUBROUTINExas_env_create(xas_env)

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Arguments:
POINTER
:: xas_env ...

SUBROUTINExas_env_release(xas_env)

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Arguments:
POINTER
:: xas_env ...

SUBROUTINExas_env_retain(xas_env)

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Arguments:
POINTER
:: xas_env ...