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casida_oct_m::casida_t Type Reference

This class contains all parameters, needed for Casida calculations. More...

Detailed Description

This class contains all parameters, needed for Casida calculations.

Definition at line 197 of file casida.F90.

Private Attributes

integer type
 CASIDA_EPS_DIFF | CASIDA_PETERSILKA | CASIDA_TAMM_DANCOFF |. More...
 
logical states_are_real
 
integer, dimension(:), allocatable n_occ
 number of occupied states More...
 
integer, dimension(:), allocatable n_unocc
 number of unoccupied states More...
 
integer nst
 total number of states More...
 
integer nik
 
integer space_dim
 number of spatial dimensions More...
 
integer el_per_state
 
character(len=80) trandens
 
character(len=80) print_exst
 excited states for which Casida coefficients will be printed More...
 
real(real64) weight_thresh
 threshold for the Casida coefficients to be printed More...
 
logical triplet
 use triplet kernel? More...
 
logical calc_forces
 calculate excited-state forces More...
 
logical calc_forces_kernel
 calculate excited-state forces with kernel More...
 
logical calc_forces_scf
 calculate excited-state forces with SCF forces More...
 
logical herm_conj
 use Hermitian conjugate of matrix More...
 
type(restart_t) restart_load
 
type(restart_t) restart_dump
 
logical, dimension(:,:,:), allocatable is_included
 (i, a, k) is in the basis? More...
 
integer n_pairs
 number of pairs to take into account More...
 
type(states_pair_t), dimension(:), allocatable pair
 
integer, dimension(:,:,:), allocatable index
 index(pair(j)i, pair(j)a, pair(j)kk) = j More...
 
integer, dimension(:), allocatable ind
 ordering in energy of solutions More...
 
real(real64), dimension(:,:), allocatable dmat
 general-purpose matrix More...
 
real(real64), dimension(:,:), allocatable dmat_save
 to save mat when it gets turned into the eigenvectors More...
 
complex(real64), dimension(:,:), allocatable zmat
 general-purpose matrix More...
 
complex(real64), dimension(:,:), allocatable zmat_save
 to save mat when it gets turned into the eigenvectors More...
 
real(real64), dimension(:), allocatable w
 The excitation energies. More...
 
real(real64), dimension(:, :), allocatable dtm
 The transition matrix elements (between the many-particle states) More...
 
complex(real64), dimension(:, :), allocatable ztm
 The transition matrix elements (between the many-particle states) More...
 
real(real64), dimension(:), allocatable f
 The (dipole) strengths. More...
 
real(real64), dimension(:), allocatable s
 The diagonal part of the S-matrix. More...
 
real(real64), dimension(:,:), allocatable rho
 density More...
 
real(real64), dimension(:,:,:), allocatable fxc
 derivative of xc potential More...
 
real(real64) kernel_lrc_alpha
 
real(real64), dimension(:,:), allocatable dmat2
 matrix to diagonalize for forces More...
 
complex(real64), dimension(:,:), allocatable zmat2
 matrix to diagonalize for forces More...
 
real(real64), dimension(:,:), allocatable dlr_hmat2
 derivative of single-particle contribution to mat More...
 
complex(real64), dimension(:,:), allocatable zlr_hmat2
 derivative of single-particle contribution to mat More...
 
real(real64), dimension(:,:,:), allocatable forces
 excited-state forces More...
 
real(real64), dimension(:), allocatable dw2
 perturbed excitation energies. More...
 
real(real64), dimension(:), allocatable zw2
 perturbed excitation energies. More...
 
logical qcalc
 
real(real64), dimension(:), allocatable qvector
 
real(real64), dimension(:), allocatable qf
 
real(real64), dimension(:), allocatable qf_avg
 Directionally averaged intensity. More...
 
integer avg_order
 Quadrature order for directional averaging (Gauss-Legendre scheme) More...
 
logical parallel_in_eh_pairs
 
logical parallel_in_domains
 
logical distributed_matrix
 
logical write_matrix
 
integer parallel_solver
 
type(mpi_grp_t) mpi_grp
 
logical fromscratch
 
logical has_photons
 
integer pt_nmodes
 
type(photon_mode_t), pointer photon_modes => null()
 
integer n
 
integer nb_rows
 
integer nb_cols
 
integer block_size
 parallel matrix layout More...
 
type(blacs_proc_grid_t) proc_grid
 BLACS process grid type. More...
 
integer, dimension(blacs_dlen) desc
 descriptor for distributed matrix More...
 
type(mpi_datatype) darray
 MPI IO type. More...
 

Member Data Documentation

◆ type

integer casida_oct_m::casida_t::type
private

CASIDA_EPS_DIFF | CASIDA_PETERSILKA | CASIDA_TAMM_DANCOFF |.

Definition at line 199 of file casida.F90.

◆ states_are_real

logical casida_oct_m::casida_t::states_are_real
private

Definition at line 202 of file casida.F90.

◆ n_occ

integer, dimension(:), allocatable casida_oct_m::casida_t::n_occ
private

number of occupied states

Definition at line 203 of file casida.F90.

◆ n_unocc

integer, dimension(:), allocatable casida_oct_m::casida_t::n_unocc
private

number of unoccupied states

Definition at line 204 of file casida.F90.

◆ nst

integer casida_oct_m::casida_t::nst
private

total number of states

Definition at line 205 of file casida.F90.

◆ nik

integer casida_oct_m::casida_t::nik
private

Definition at line 206 of file casida.F90.

◆ space_dim

integer casida_oct_m::casida_t::space_dim
private

number of spatial dimensions

Definition at line 207 of file casida.F90.

◆ el_per_state

integer casida_oct_m::casida_t::el_per_state
private

Definition at line 208 of file casida.F90.

◆ trandens

character(len=80) casida_oct_m::casida_t::trandens
private

Definition at line 209 of file casida.F90.

◆ print_exst

character(len=80) casida_oct_m::casida_t::print_exst
private

excited states for which Casida coefficients will be printed

Definition at line 210 of file casida.F90.

◆ weight_thresh

real(real64) casida_oct_m::casida_t::weight_thresh
private

threshold for the Casida coefficients to be printed

Definition at line 211 of file casida.F90.

◆ triplet

logical casida_oct_m::casida_t::triplet
private

use triplet kernel?

Definition at line 212 of file casida.F90.

◆ calc_forces

logical casida_oct_m::casida_t::calc_forces
private

calculate excited-state forces

Definition at line 213 of file casida.F90.

◆ calc_forces_kernel

logical casida_oct_m::casida_t::calc_forces_kernel
private

calculate excited-state forces with kernel

Definition at line 214 of file casida.F90.

◆ calc_forces_scf

logical casida_oct_m::casida_t::calc_forces_scf
private

calculate excited-state forces with SCF forces

Definition at line 215 of file casida.F90.

◆ herm_conj

logical casida_oct_m::casida_t::herm_conj
private

use Hermitian conjugate of matrix

Definition at line 216 of file casida.F90.

◆ restart_load

type(restart_t) casida_oct_m::casida_t::restart_load
private

Definition at line 217 of file casida.F90.

◆ restart_dump

type(restart_t) casida_oct_m::casida_t::restart_dump
private

Definition at line 218 of file casida.F90.

◆ is_included

logical, dimension(:,:,:), allocatable casida_oct_m::casida_t::is_included
private

(i, a, k) is in the basis?

Definition at line 220 of file casida.F90.

◆ n_pairs

integer casida_oct_m::casida_t::n_pairs
private

number of pairs to take into account

Definition at line 221 of file casida.F90.

◆ pair

type(states_pair_t), dimension(:), allocatable casida_oct_m::casida_t::pair
private

Definition at line 222 of file casida.F90.

◆ index

integer, dimension(:,:,:), allocatable casida_oct_m::casida_t::index
private

index(pair(j)i, pair(j)a, pair(j)kk) = j

Definition at line 223 of file casida.F90.

◆ ind

integer, dimension(:), allocatable casida_oct_m::casida_t::ind
private

ordering in energy of solutions

Definition at line 224 of file casida.F90.

◆ dmat

real(real64), dimension(:,:), allocatable casida_oct_m::casida_t::dmat
private

general-purpose matrix

Definition at line 226 of file casida.F90.

◆ dmat_save

real(real64), dimension(:,:), allocatable casida_oct_m::casida_t::dmat_save
private

to save mat when it gets turned into the eigenvectors

Definition at line 227 of file casida.F90.

◆ zmat

complex(real64), dimension(:,:), allocatable casida_oct_m::casida_t::zmat
private

general-purpose matrix

Definition at line 228 of file casida.F90.

◆ zmat_save

complex(real64), dimension(:,:), allocatable casida_oct_m::casida_t::zmat_save
private

to save mat when it gets turned into the eigenvectors

Definition at line 229 of file casida.F90.

◆ w

real(real64), dimension(:), allocatable casida_oct_m::casida_t::w
private

The excitation energies.

Definition at line 230 of file casida.F90.

◆ dtm

real(real64), dimension(:, :), allocatable casida_oct_m::casida_t::dtm
private

The transition matrix elements (between the many-particle states)

Definition at line 231 of file casida.F90.

◆ ztm

complex(real64), dimension(:, :), allocatable casida_oct_m::casida_t::ztm
private

The transition matrix elements (between the many-particle states)

Definition at line 232 of file casida.F90.

◆ f

real(real64), dimension(:), allocatable casida_oct_m::casida_t::f
private

The (dipole) strengths.

Definition at line 233 of file casida.F90.

◆ s

real(real64), dimension(:), allocatable casida_oct_m::casida_t::s
private

The diagonal part of the S-matrix.

Definition at line 234 of file casida.F90.

◆ rho

real(real64), dimension(:,:), allocatable casida_oct_m::casida_t::rho
private

density

Definition at line 236 of file casida.F90.

◆ fxc

real(real64), dimension(:,:,:), allocatable casida_oct_m::casida_t::fxc
private

derivative of xc potential

Definition at line 237 of file casida.F90.

◆ kernel_lrc_alpha

real(real64) casida_oct_m::casida_t::kernel_lrc_alpha
private

Definition at line 238 of file casida.F90.

◆ dmat2

real(real64), dimension(:,:), allocatable casida_oct_m::casida_t::dmat2
private

matrix to diagonalize for forces

Definition at line 240 of file casida.F90.

◆ zmat2

complex(real64), dimension(:,:), allocatable casida_oct_m::casida_t::zmat2
private

matrix to diagonalize for forces

Definition at line 241 of file casida.F90.

◆ dlr_hmat2

real(real64), dimension(:,:), allocatable casida_oct_m::casida_t::dlr_hmat2
private

derivative of single-particle contribution to mat

Definition at line 242 of file casida.F90.

◆ zlr_hmat2

complex(real64), dimension(:,:), allocatable casida_oct_m::casida_t::zlr_hmat2
private

derivative of single-particle contribution to mat

Definition at line 243 of file casida.F90.

◆ forces

real(real64), dimension(:,:,:), allocatable casida_oct_m::casida_t::forces
private

excited-state forces

Definition at line 244 of file casida.F90.

◆ dw2

real(real64), dimension(:), allocatable casida_oct_m::casida_t::dw2
private

perturbed excitation energies.

Definition at line 245 of file casida.F90.

◆ zw2

real(real64), dimension(:), allocatable casida_oct_m::casida_t::zw2
private

perturbed excitation energies.

Definition at line 246 of file casida.F90.

◆ qcalc

logical casida_oct_m::casida_t::qcalc
private

Definition at line 249 of file casida.F90.

◆ qvector

real(real64), dimension(:), allocatable casida_oct_m::casida_t::qvector
private

Definition at line 250 of file casida.F90.

◆ qf

real(real64), dimension(:), allocatable casida_oct_m::casida_t::qf
private

Definition at line 251 of file casida.F90.

◆ qf_avg

real(real64), dimension(:), allocatable casida_oct_m::casida_t::qf_avg
private

Directionally averaged intensity.

Definition at line 252 of file casida.F90.

◆ avg_order

integer casida_oct_m::casida_t::avg_order
private

Quadrature order for directional averaging (Gauss-Legendre scheme)

Definition at line 253 of file casida.F90.

◆ parallel_in_eh_pairs

logical casida_oct_m::casida_t::parallel_in_eh_pairs
private

Definition at line 255 of file casida.F90.

◆ parallel_in_domains

logical casida_oct_m::casida_t::parallel_in_domains
private

Definition at line 256 of file casida.F90.

◆ distributed_matrix

logical casida_oct_m::casida_t::distributed_matrix
private

Definition at line 257 of file casida.F90.

◆ write_matrix

logical casida_oct_m::casida_t::write_matrix
private

Definition at line 258 of file casida.F90.

◆ parallel_solver

integer casida_oct_m::casida_t::parallel_solver
private

Definition at line 259 of file casida.F90.

◆ mpi_grp

type(mpi_grp_t) casida_oct_m::casida_t::mpi_grp
private

Definition at line 260 of file casida.F90.

◆ fromscratch

logical casida_oct_m::casida_t::fromscratch
private

Definition at line 261 of file casida.F90.

◆ has_photons

logical casida_oct_m::casida_t::has_photons
private

Definition at line 262 of file casida.F90.

◆ pt_nmodes

integer casida_oct_m::casida_t::pt_nmodes
private

Definition at line 263 of file casida.F90.

◆ photon_modes

type(photon_mode_t), pointer casida_oct_m::casida_t::photon_modes => null()
private

Definition at line 264 of file casida.F90.

◆ n

integer casida_oct_m::casida_t::n
private

Definition at line 266 of file casida.F90.

◆ nb_rows

integer casida_oct_m::casida_t::nb_rows
private

Definition at line 266 of file casida.F90.

◆ nb_cols

integer casida_oct_m::casida_t::nb_cols
private

Definition at line 266 of file casida.F90.

◆ block_size

integer casida_oct_m::casida_t::block_size
private

parallel matrix layout

Definition at line 266 of file casida.F90.

◆ proc_grid

type(blacs_proc_grid_t) casida_oct_m::casida_t::proc_grid
private

BLACS process grid type.

Definition at line 267 of file casida.F90.

◆ desc

integer, dimension(blacs_dlen) casida_oct_m::casida_t::desc
private

descriptor for distributed matrix

Definition at line 268 of file casida.F90.

◆ darray

type(mpi_datatype) casida_oct_m::casida_t::darray
private

MPI IO type.

Definition at line 269 of file casida.F90.

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