Type containing informations about a single donor state. More...

Data Fields
integer	at_index = 0

integer	kind_index = 0

integer	ndo_mo = 0

character(len=default_string_length)	at_symbol = ""

integer	state_type = 0

integer, dimension(:), pointer	blk_size => NULL()

real(dp), dimension(:, :), pointer	energy_evals => NULL()

real(dp), dimension(:, :), pointer	gw2x_evals => NULL()

integer, dimension(:, :), pointer	mo_indices => NULL()

type(cp_fm_type), pointer	sc_coeffs => NULL()

type(cp_fm_type), pointer	sf_coeffs => NULL()

type(cp_fm_type), pointer	sg_coeffs => NULL()

type(cp_fm_type), pointer	tp_coeffs => NULL()

type(cp_fm_type), pointer	gs_coeffs => NULL()

real(dp), dimension(:, :), pointer	contract_coeffs => NULL()

real(dp), dimension(:), pointer	sc_evals => NULL()

real(dp), dimension(:), pointer	sf_evals => NULL()

real(dp), dimension(:), pointer	sg_evals => NULL()

real(dp), dimension(:), pointer	tp_evals => NULL()

real(dp), dimension(:), pointer	soc_evals => NULL()

real(dp), dimension(:, :), pointer	osc_str => NULL()

real(dp), dimension(:, :), pointer	soc_osc_str => NULL()

real(dp), dimension(:), pointer	quad_osc_str => NULL()

real(dp), dimension(:), pointer	soc_quad_osc_str => NULL()

type(dbcsr_type), pointer	sc_matrix_tdp => NULL()

type(dbcsr_type), pointer	sf_matrix_tdp => NULL()

type(dbcsr_type), pointer	sg_matrix_tdp => NULL()

type(dbcsr_type), pointer	tp_matrix_tdp => NULL()

type(dbcsr_p_type), dimension(:), pointer	metric => NULL()

type(dbcsr_type), pointer	matrix_aux => NULL()

type(dbcsr_distribution_type), pointer	dbcsr_dist => NULL()

Detailed Description

Type containing informations about a single donor state.

Parameters

at_index	the index of the atom to which the state belongs
kind_index	the index of the atomic kind to which the state belongs
ndo_mo	the number of donor MOs per spin
at_symbol	the chemical symbol of the atom to which the state belongs
state_type	whether this is a 1s, 2s, etc state
energy_evals	the energy eigenvalue of the donor state, for each spin
gw2x_evals	the GW2X corrected energy eigenvalue of the donor state, for each spin
mo_indices	indices of associated MOs. Greater than 1 when not a s-type state.
sc_coeffs	solutions of the linear-response TDDFT equation for spin-conserving open-shell
sf_coeffs	solutions of the linear-response TDDFT equation for spin-flip open-shell
sg_coeffs	solutions of the linear-response TDDFT singlet equations
tp_coeffs	solutions of the linear-response TDDFT triplet equations
gs_coeffs	the ground state MO coefficients
contract_coeffs	the subset of gs_coeffs centered on excited atom, used for RI contraction
sc_evals	open-shell spin-conserving excitation energies
sf_evals	open-shell spin-flip excitation energies
sg_evals	singlet excitation energies => the eigenvalues of the linear response equation
tp_evals	triplet excitation energies => the eigenvalues of the linear response equation
soc_evals	excitation energies after inclusion of SOC
osc_str	dipole oscilaltor strengths (sum and x,y,z contributions)
soc_osc_str	dipole oscillator strengths after the inclusion of SOC (sum and x,y,z contributions)
quad_osc_str	quadrupole oscilaltor strengths
soc_quad_osc_str	quadrupole oscillator strengths after the inclusion of SOC
sc_matrix_tdp	the dbcsr matrix to be diagonalized for open-shell spin-conserving calculations
sf_matrix_tdp	the dbcsr matrix to be diagonalized for open-shell spin-flip calculations
sg_matrix_tdp	the dbcsr matrix to be diagonalized to solve the problem for singlets
tp_matrix_tdp	the dbcsr matrix to be diagonalized to solve the problem for triplets
metric	the metric of the linear response problem Mc = omegaS*c and its inverse
matrix_aux	the auxiliary matrix (A-D+E)^1/2 used to make the problem Hermitian
blk_size	the col/row block size of the dbcsr matrices
dbcsr_dist	the distribution of the dbcsr matrices

Definition at line 269 of file xas_tdp_types.F.

Field Documentation

◆ at_index

integer xas_tdp_types::donor_state_type::at_index = 0

Definition at line 270 of file xas_tdp_types.F.

◆ kind_index

integer xas_tdp_types::donor_state_type::kind_index = 0

Definition at line 271 of file xas_tdp_types.F.

◆ ndo_mo

integer xas_tdp_types::donor_state_type::ndo_mo = 0

Definition at line 272 of file xas_tdp_types.F.

◆ at_symbol

character(len=default_string_length) xas_tdp_types::donor_state_type::at_symbol = ""

Definition at line 273 of file xas_tdp_types.F.

◆ state_type

integer xas_tdp_types::donor_state_type::state_type = 0

Definition at line 274 of file xas_tdp_types.F.

◆ blk_size

integer, dimension(:), pointer xas_tdp_types::donor_state_type::blk_size => NULL()

Definition at line 275 of file xas_tdp_types.F.

◆ energy_evals

real(dp), dimension(:, :), pointer xas_tdp_types::donor_state_type::energy_evals => NULL()

Definition at line 276 of file xas_tdp_types.F.

◆ gw2x_evals

real(dp), dimension(:, :), pointer xas_tdp_types::donor_state_type::gw2x_evals => NULL()

Definition at line 277 of file xas_tdp_types.F.

◆ mo_indices

integer, dimension(:, :), pointer xas_tdp_types::donor_state_type::mo_indices => NULL()

Definition at line 278 of file xas_tdp_types.F.

◆ sc_coeffs

type(cp_fm_type), pointer xas_tdp_types::donor_state_type::sc_coeffs => NULL()

Definition at line 279 of file xas_tdp_types.F.

◆ sf_coeffs

type(cp_fm_type), pointer xas_tdp_types::donor_state_type::sf_coeffs => NULL()

Definition at line 280 of file xas_tdp_types.F.

◆ sg_coeffs

type(cp_fm_type), pointer xas_tdp_types::donor_state_type::sg_coeffs => NULL()

Definition at line 281 of file xas_tdp_types.F.

◆ tp_coeffs

type(cp_fm_type), pointer xas_tdp_types::donor_state_type::tp_coeffs => NULL()

Definition at line 282 of file xas_tdp_types.F.

◆ gs_coeffs

type(cp_fm_type), pointer xas_tdp_types::donor_state_type::gs_coeffs => NULL()

Definition at line 283 of file xas_tdp_types.F.

◆ contract_coeffs

real(dp), dimension(:, :), pointer xas_tdp_types::donor_state_type::contract_coeffs => NULL()

Definition at line 284 of file xas_tdp_types.F.

◆ sc_evals

real(dp), dimension(:), pointer xas_tdp_types::donor_state_type::sc_evals => NULL()

Definition at line 285 of file xas_tdp_types.F.

◆ sf_evals

real(dp), dimension(:), pointer xas_tdp_types::donor_state_type::sf_evals => NULL()

Definition at line 286 of file xas_tdp_types.F.

◆ sg_evals

real(dp), dimension(:), pointer xas_tdp_types::donor_state_type::sg_evals => NULL()

Definition at line 287 of file xas_tdp_types.F.

◆ tp_evals

real(dp), dimension(:), pointer xas_tdp_types::donor_state_type::tp_evals => NULL()

Definition at line 288 of file xas_tdp_types.F.

◆ soc_evals

real(dp), dimension(:), pointer xas_tdp_types::donor_state_type::soc_evals => NULL()

Definition at line 289 of file xas_tdp_types.F.

◆ osc_str

real(dp), dimension(:, :), pointer xas_tdp_types::donor_state_type::osc_str => NULL()

Definition at line 290 of file xas_tdp_types.F.

◆ soc_osc_str

real(dp), dimension(:, :), pointer xas_tdp_types::donor_state_type::soc_osc_str => NULL()

Definition at line 291 of file xas_tdp_types.F.

◆ quad_osc_str

real(dp), dimension(:), pointer xas_tdp_types::donor_state_type::quad_osc_str => NULL()

Definition at line 292 of file xas_tdp_types.F.

◆ soc_quad_osc_str

real(dp), dimension(:), pointer xas_tdp_types::donor_state_type::soc_quad_osc_str => NULL()

Definition at line 293 of file xas_tdp_types.F.

◆ sc_matrix_tdp

type(dbcsr_type), pointer xas_tdp_types::donor_state_type::sc_matrix_tdp => NULL()

Definition at line 294 of file xas_tdp_types.F.

◆ sf_matrix_tdp

type(dbcsr_type), pointer xas_tdp_types::donor_state_type::sf_matrix_tdp => NULL()

Definition at line 295 of file xas_tdp_types.F.

◆ sg_matrix_tdp

type(dbcsr_type), pointer xas_tdp_types::donor_state_type::sg_matrix_tdp => NULL()

Definition at line 296 of file xas_tdp_types.F.

◆ tp_matrix_tdp

type(dbcsr_type), pointer xas_tdp_types::donor_state_type::tp_matrix_tdp => NULL()

Definition at line 297 of file xas_tdp_types.F.

◆ metric

type(dbcsr_p_type), dimension(:), pointer xas_tdp_types::donor_state_type::metric => NULL()

Definition at line 298 of file xas_tdp_types.F.

◆ matrix_aux

type(dbcsr_type), pointer xas_tdp_types::donor_state_type::matrix_aux => NULL()

Definition at line 300 of file xas_tdp_types.F.

◆ dbcsr_dist

type(dbcsr_distribution_type), pointer xas_tdp_types::donor_state_type::dbcsr_dist => NULL()

Definition at line 301 of file xas_tdp_types.F.

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

xas_tdp_types.F

Data Fields