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Data Fields
xas_tdp_types::xas_tdp_env_type Type Reference

Type containing informations such as inputs and results for TDP XAS calculations. More...

Data Fields

character(len=2), dimension(3) state_type_char = ""
 
integer nex_atoms = 0
 
integer nex_kinds = 0
 
integer, dimension(:), pointer ex_atom_indices => NULL()
 
integer, dimension(:), pointer ex_kind_indices => NULL()
 
integer, dimension(:, :), pointer state_types => NULL()
 
type(dbt_type), pointer ri_3c_coul => NULL()
 
type(dbt_type), pointer ri_3c_ex => NULL()
 
type(donor_state_type), dimension(:), pointer donor_states => NULL()
 
integer, dimension(:, :, :), pointer mos_of_ex_atoms => NULL()
 
type(qs_loc_env_type), pointer qs_loc_env => NULL()
 
real(dp), dimension(:, :), pointer ri_inv_coul => NULL()
 
real(dp), dimension(:, :), pointer ri_inv_ex => NULL()
 
type(distribution_2d_type), pointer opt_dist2d_coul => NULL()
 
type(distribution_2d_type), pointer opt_dist2d_ex => NULL()
 
type(dbcsr_p_type), dimension(:), pointer q_projector => NULL()
 
type(dbcsr_p_type), dimension(:), pointer dipmat => NULL()
 
type(dbcsr_p_type), dimension(:), pointer quadmat => NULL()
 
type(cp_2d_r_p_type), dimension(:, :), pointer ri_fxc => NULL()
 
logical fxc_avail = .FALSE.
 
type(dbcsr_p_type), dimension(:), pointer orb_soc => NULL()
 
type(cp_fm_type), pointer matrix_shalf => NULL()
 
type(cp_fm_type), dimension(:), pointer lumo_evecs => NULL()
 
type(cp_1d_r_p_type), dimension(:), pointer lumo_evals => NULL()
 
type(dbcsr_p_type), dimension(:), pointer ot_prec => NULL()
 
type(dbcsr_p_type), dimension(:), pointer fock_matrix => NULL()
 
type(cp_fm_type), pointer lumo_coeffs => NULL()
 

Detailed Description

Type containing informations such as inputs and results for TDP XAS calculations.

Parameters
state_type_charan array containing the general donor state types as char (1s, 2s, 2p, ...)
nex_atomsnumber of excited atoms
nex_kindsnumber of excited kinds
ex_atom_indicesarray containing the indices of the excited atoms
ex_kind_indicesarray containing the indices of the excited kinds
state_typescolumns correspond to the different donor states of each excited atom
qs_loc_envthe environment type dealing with the possible localization of donor orbitals
mos_of_ex_atomslinks lowest energy MOs to excited atoms. Elements of value 1 mark the association between the MO irow and the excited atom icolumn. The third index is for spin
ri_inv_coulthe inverse coulomb RI integral (P|Q)^-1, updated for each excited kind based on basis functions of the RI_XAS basis for that kind
ri_inv_exthe inverse exchange RI integral (P|Q)^-1, updated for each excited kind based on basis functions of the RI_XAS basis for that kind, and with the exchange operator Optionally, if a RI metric is present, contains M^-1 (P|Q) M^-1
q_projectorthe projector on the unperturbed, unoccupied ground state as a dbcsr matrix, for each spin
dipmatthe dbcsr matrices containing the dipole in x,y,z directions evaluated on the contracted spherical gaussians. It can either be in the length or the velocity representation. For length representation, it has to be computed once with the origin on each excited atom
quadmatthe dbcsr matrices containing the electric quadrupole in x2, xy, xz, y2, yz and z2 directions in the AO basis. It is always in the length representation with the origin set to the current excited atom
ri_3c_coulthe tensor containing the RI 3-cetner Coulomb integrals (computed once)
ri_3c_exthe tensor containing the RI 3-center exchange integrals (computed for each ex atom)
opt_dist2d_coulan optimized distribution_2d for localized Coulomb 3-center integrals
opt_dist2d_exan optimized distribution_2d for localized exchange 3-center integrals
ri_fxcthe array of xc integrals of type (P|fxc|Q), for alpha-alpha, alpha-beta and beta-beta
fxc_availa boolean telling whwther fxc is availavle on all procs
orb_socthe matrix where the SOC is evaluated wrt the orbital basis set, for x,y,z
matrix_shalfthe SQRT of the orbital overlap matrix, stored for PDOS use
ot_precroeconditioner for the OT solver
lumo_evecsthe LUMOs used as guess for OT
lumo_evalsthe associated LUMO evals

Definition at line 194 of file xas_tdp_types.F.

Field Documentation

◆ state_type_char

character(len=2), dimension(3) xas_tdp_types::xas_tdp_env_type::state_type_char = ""

Definition at line 195 of file xas_tdp_types.F.

◆ nex_atoms

integer xas_tdp_types::xas_tdp_env_type::nex_atoms = 0

Definition at line 196 of file xas_tdp_types.F.

◆ nex_kinds

integer xas_tdp_types::xas_tdp_env_type::nex_kinds = 0

Definition at line 197 of file xas_tdp_types.F.

◆ ex_atom_indices

integer, dimension(:), pointer xas_tdp_types::xas_tdp_env_type::ex_atom_indices => NULL()

Definition at line 198 of file xas_tdp_types.F.

◆ ex_kind_indices

integer, dimension(:), pointer xas_tdp_types::xas_tdp_env_type::ex_kind_indices => NULL()

Definition at line 199 of file xas_tdp_types.F.

◆ state_types

integer, dimension(:, :), pointer xas_tdp_types::xas_tdp_env_type::state_types => NULL()

Definition at line 200 of file xas_tdp_types.F.

◆ ri_3c_coul

type(dbt_type), pointer xas_tdp_types::xas_tdp_env_type::ri_3c_coul => NULL()

Definition at line 201 of file xas_tdp_types.F.

◆ ri_3c_ex

type(dbt_type), pointer xas_tdp_types::xas_tdp_env_type::ri_3c_ex => NULL()

Definition at line 202 of file xas_tdp_types.F.

◆ donor_states

type(donor_state_type), dimension(:), pointer xas_tdp_types::xas_tdp_env_type::donor_states => NULL()

Definition at line 203 of file xas_tdp_types.F.

◆ mos_of_ex_atoms

integer, dimension(:, :, :), pointer xas_tdp_types::xas_tdp_env_type::mos_of_ex_atoms => NULL()

Definition at line 205 of file xas_tdp_types.F.

◆ qs_loc_env

type(qs_loc_env_type), pointer xas_tdp_types::xas_tdp_env_type::qs_loc_env => NULL()

Definition at line 206 of file xas_tdp_types.F.

◆ ri_inv_coul

real(dp), dimension(:, :), pointer xas_tdp_types::xas_tdp_env_type::ri_inv_coul => NULL()

Definition at line 207 of file xas_tdp_types.F.

◆ ri_inv_ex

real(dp), dimension(:, :), pointer xas_tdp_types::xas_tdp_env_type::ri_inv_ex => NULL()

Definition at line 208 of file xas_tdp_types.F.

◆ opt_dist2d_coul

type(distribution_2d_type), pointer xas_tdp_types::xas_tdp_env_type::opt_dist2d_coul => NULL()

Definition at line 209 of file xas_tdp_types.F.

◆ opt_dist2d_ex

type(distribution_2d_type), pointer xas_tdp_types::xas_tdp_env_type::opt_dist2d_ex => NULL()

Definition at line 210 of file xas_tdp_types.F.

◆ q_projector

type(dbcsr_p_type), dimension(:), pointer xas_tdp_types::xas_tdp_env_type::q_projector => NULL()

Definition at line 211 of file xas_tdp_types.F.

◆ dipmat

type(dbcsr_p_type), dimension(:), pointer xas_tdp_types::xas_tdp_env_type::dipmat => NULL()

Definition at line 213 of file xas_tdp_types.F.

◆ quadmat

type(dbcsr_p_type), dimension(:), pointer xas_tdp_types::xas_tdp_env_type::quadmat => NULL()

Definition at line 215 of file xas_tdp_types.F.

◆ ri_fxc

type(cp_2d_r_p_type), dimension(:, :), pointer xas_tdp_types::xas_tdp_env_type::ri_fxc => NULL()

Definition at line 217 of file xas_tdp_types.F.

◆ fxc_avail

logical xas_tdp_types::xas_tdp_env_type::fxc_avail = .FALSE.

Definition at line 219 of file xas_tdp_types.F.

◆ orb_soc

type(dbcsr_p_type), dimension(:), pointer xas_tdp_types::xas_tdp_env_type::orb_soc => NULL()

Definition at line 220 of file xas_tdp_types.F.

◆ matrix_shalf

type(cp_fm_type), pointer xas_tdp_types::xas_tdp_env_type::matrix_shalf => NULL()

Definition at line 222 of file xas_tdp_types.F.

◆ lumo_evecs

type(cp_fm_type), dimension(:), pointer xas_tdp_types::xas_tdp_env_type::lumo_evecs => NULL()

Definition at line 223 of file xas_tdp_types.F.

◆ lumo_evals

type(cp_1d_r_p_type), dimension(:), pointer xas_tdp_types::xas_tdp_env_type::lumo_evals => NULL()

Definition at line 226 of file xas_tdp_types.F.

◆ ot_prec

type(dbcsr_p_type), dimension(:), pointer xas_tdp_types::xas_tdp_env_type::ot_prec => NULL()

Definition at line 228 of file xas_tdp_types.F.

◆ fock_matrix

type(dbcsr_p_type), dimension(:), pointer xas_tdp_types::xas_tdp_env_type::fock_matrix => NULL()

Definition at line 230 of file xas_tdp_types.F.

◆ lumo_coeffs

type(cp_fm_type), pointer xas_tdp_types::xas_tdp_env_type::lumo_coeffs => NULL()

Definition at line 232 of file xas_tdp_types.F.

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