floquet_types::floquet_env_type Type Reference

Work and accumulation arrays for one Floquet-Bloch band-structure run, plus the derived sizes. The per-(k-point,spin) buffers are overwritten each iteration; the all_* arrays accumulate the results over all DOS k-points and spins. More...

Data Fields
integer	max_f_index = -1
integer	n_f_size = -1
integer	n_e = -1
integer	nkp_only_bs = -1
integer	nao = -1
integer	n_spin = -1
real(kind=dp), dimension(:), allocatable	eigenvalues
real(kind=dp), dimension(:), allocatable	w0
real(kind=dp), dimension(:), allocatable	we
real(kind=dp), dimension(:), allocatable	a_k
real(kind=dp), dimension(:), allocatable	quasi_energies
real(kind=dp), dimension(:), allocatable	m0_energies
real(kind=dp), dimension(:), allocatable	m0_weights
real(kind=dp), dimension(:), allocatable	e_k_kp_spin
real(kind=dp), dimension(:, :), allocatable	de_dk_kp_spin
complex(kind=dp), dimension(:, :, :), allocatable	dipole_kp_spin
real(kind=dp), dimension(:, :, :), allocatable	all_quasi_energies
real(kind=dp), dimension(:, :, :), allocatable	all_a_k
real(kind=dp), dimension(:, :, :), allocatable	all_m0_energies
real(kind=dp), dimension(:, :, :), allocatable	all_m0_weights

Detailed Description

Work and accumulation arrays for one Floquet-Bloch band-structure run, plus the derived sizes. The per-(k-point,spin) buffers are overwritten each iteration; the all_* arrays accumulate the results over all DOS k-points and spins.

Parameters

max_f_index	Floquet truncation index M
n_f_size	size of the truncated Floquet Hamiltonian, nao*(1 + 2*M)
n_E	number of points on the DOS energy grid
nkp_only_bs	number of band-structure k-points (the k-points the Floquet loop runs over)
nao	number of atomic orbitals
n_spin	number of spin channels
eigenvalues	Floquet eigenvalues for the current (k-point,spin) (n_f_size)
w0	central-sector weights (n_f_size)
wE	outermost-sector weights (n_f_size)
a_k	spectral function A(k,E) on the energy grid (n_E)
quasi_energies	quasi-energies (nao)
m0_energies	m=0 band energies (nao)
m0_weights	central-sector weight of each m=0 band (nao)
e_k_kp_spin	band energies for the current (k-point,spin) (nao)
de_dk_kp_spin	band-energy k-derivatives for the current (k-point,spin) (3, nao)
dipole_kp_spin	dipole matrix elements for the current (k-point,spin) (3, nao, nao)
all_quasi_energies	quasi-energies for every (band, spin, bs k-point) (nao, n_spin, nkp_only_bs)
all_a_k	spectral function for every (energy, spin, bs k-point) (n_E, n_spin, nkp_only_bs)
all_m0_energies	m=0 band energies for every (band, spin, bs k-point) (nao, n_spin, nkp_only_bs)
all_m0_weights	central-sector weights for every (band, spin, bs k-point) (nao, n_spin, nkp_only_bs)

Definition at line 54 of file floquet_types.F.

Field Documentation

max_f_index

integer floquet_types::floquet_env_type::max_f_index = -1

Definition at line 55 of file floquet_types.F.

n_f_size

integer floquet_types::floquet_env_type::n_f_size = -1

Definition at line 55 of file floquet_types.F.

n_e

integer floquet_types::floquet_env_type::n_e = -1

Definition at line 55 of file floquet_types.F.

nkp_only_bs

integer floquet_types::floquet_env_type::nkp_only_bs = -1

Definition at line 55 of file floquet_types.F.

nao

integer floquet_types::floquet_env_type::nao = -1

Definition at line 55 of file floquet_types.F.

n_spin

integer floquet_types::floquet_env_type::n_spin = -1

Definition at line 55 of file floquet_types.F.

eigenvalues

real(kind=dp), dimension(:), allocatable floquet_types::floquet_env_type::eigenvalues

Definition at line 61 of file floquet_types.F.

w0

real(kind=dp), dimension(:), allocatable floquet_types::floquet_env_type::w0

Definition at line 61 of file floquet_types.F.

we

real(kind=dp), dimension(:), allocatable floquet_types::floquet_env_type::we

Definition at line 61 of file floquet_types.F.

a_k

real(kind=dp), dimension(:), allocatable floquet_types::floquet_env_type::a_k

Definition at line 61 of file floquet_types.F.

quasi_energies

real(kind=dp), dimension(:), allocatable floquet_types::floquet_env_type::quasi_energies

Definition at line 61 of file floquet_types.F.

m0_energies

real(kind=dp), dimension(:), allocatable floquet_types::floquet_env_type::m0_energies

Definition at line 61 of file floquet_types.F.

m0_weights

real(kind=dp), dimension(:), allocatable floquet_types::floquet_env_type::m0_weights

Definition at line 61 of file floquet_types.F.

e_k_kp_spin

real(kind=dp), dimension(:), allocatable floquet_types::floquet_env_type::e_k_kp_spin

Definition at line 61 of file floquet_types.F.

de_dk_kp_spin

real(kind=dp), dimension(:, :), allocatable floquet_types::floquet_env_type::de_dk_kp_spin

Definition at line 64 of file floquet_types.F.

dipole_kp_spin

complex(kind=dp), dimension(:, :, :), allocatable floquet_types::floquet_env_type::dipole_kp_spin

Definition at line 65 of file floquet_types.F.

all_quasi_energies

real(kind=dp), dimension(:, :, :), allocatable floquet_types::floquet_env_type::all_quasi_energies

Definition at line 66 of file floquet_types.F.

all_a_k

real(kind=dp), dimension(:, :, :), allocatable floquet_types::floquet_env_type::all_a_k

Definition at line 66 of file floquet_types.F.

all_m0_energies

real(kind=dp), dimension(:, :, :), allocatable floquet_types::floquet_env_type::all_m0_energies

Definition at line 66 of file floquet_types.F.

all_m0_weights

real(kind=dp), dimension(:, :, :), allocatable floquet_types::floquet_env_type::all_m0_weights

Definition at line 66 of file floquet_types.F.

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

• floquet_types.F