rt_propagation_types::rt_prop_type Type Reference

Data Fields
type(dbcsr_p_type), dimension(:), pointer	exp_h_old => NULL()
type(dbcsr_p_type), dimension(:), pointer	exp_h_new => NULL()
type(dbcsr_p_type), dimension(:), pointer	h_last_iter => NULL()
type(dbcsr_p_type), dimension(:), pointer	propagator_matrix => NULL()
type(dbcsr_type), pointer	s_inv => NULL()
type(dbcsr_type), pointer	s_half => NULL()
type(dbcsr_type), pointer	s_minus_half => NULL()
type(dbcsr_type), pointer	b_mat => NULL()
type(dbcsr_p_type), dimension(:), pointer	c_mat => NULL()
type(dbcsr_p_type), dimension(:), pointer	s_der => NULL()
type(dbcsr_p_type), dimension(:), pointer	sinvh => NULL()
type(dbcsr_p_type), dimension(:), pointer	sinvh_imag => NULL()
type(dbcsr_p_type), dimension(:), pointer	sinvb => NULL()
type(rtp_rho_type), pointer	rho => NULL()
type(rtp_mos_type), pointer	mos => NULL()
real(kind=dp)	energy_old = 0.0_dp
real(kind=dp)	energy_new = 0.0_dp
real(kind=dp)	dt = 0.0_dp
real(kind=dp)	delta_iter = 0.0_dp
real(kind=dp)	delta_iter_old = 0.0_dp
real(kind=dp)	filter_eps = 0.0_dp
real(kind=dp)	filter_eps_small = 0.0_dp
real(kind=dp)	mixing_factor = 0.0_dp
logical	mixing = .FALSE.
logical	do_hfx = .FALSE.
logical	propagate_complex_ks = .FALSE.
logical	track_imag_density = .FALSE.
integer, dimension(:, :), allocatable	orders
integer	nsteps = -1
integer	istep = -1
integer	i_start = -1
integer	max_steps = -1
integer	iter = -1
integer	narn_old = -1
logical	converged = .FALSE.
logical	matrix_update = .FALSE.
logical	write_restart = .FALSE.
type(rtp_history_type), pointer	history => NULL()
type(cp_fm_struct_type), pointer	ao_ao_fmstruct => NULL()
integer	lanzcos_max_iter = -1
real(kind=dp)	lanzcos_threshold = 0.0_dp
integer	newton_schulz_order = -1
logical	linear_scaling = .FALSE.

Detailed Description

Definition at line 76 of file rt_propagation_types.F.

Field Documentation

exp_h_old

type(dbcsr_p_type), dimension(:), pointer rt_propagation_types::rt_prop_type::exp_h_old => NULL()

Definition at line 77 of file rt_propagation_types.F.

exp_h_new

type(dbcsr_p_type), dimension(:), pointer rt_propagation_types::rt_prop_type::exp_h_new => NULL()

Definition at line 78 of file rt_propagation_types.F.

h_last_iter

type(dbcsr_p_type), dimension(:), pointer rt_propagation_types::rt_prop_type::h_last_iter => NULL()

Definition at line 79 of file rt_propagation_types.F.

propagator_matrix

type(dbcsr_p_type), dimension(:), pointer rt_propagation_types::rt_prop_type::propagator_matrix => NULL()

Definition at line 80 of file rt_propagation_types.F.

s_inv

type(dbcsr_type), pointer rt_propagation_types::rt_prop_type::s_inv => NULL()

Definition at line 81 of file rt_propagation_types.F.

s_half

type(dbcsr_type), pointer rt_propagation_types::rt_prop_type::s_half => NULL()

Definition at line 82 of file rt_propagation_types.F.

s_minus_half

type(dbcsr_type), pointer rt_propagation_types::rt_prop_type::s_minus_half => NULL()

Definition at line 83 of file rt_propagation_types.F.

b_mat

type(dbcsr_type), pointer rt_propagation_types::rt_prop_type::b_mat => NULL()

Definition at line 84 of file rt_propagation_types.F.

c_mat

type(dbcsr_p_type), dimension(:), pointer rt_propagation_types::rt_prop_type::c_mat => NULL()

Definition at line 85 of file rt_propagation_types.F.

s_der

type(dbcsr_p_type), dimension(:), pointer rt_propagation_types::rt_prop_type::s_der => NULL()

Definition at line 86 of file rt_propagation_types.F.

sinvh

type(dbcsr_p_type), dimension(:), pointer rt_propagation_types::rt_prop_type::sinvh => NULL()

Definition at line 87 of file rt_propagation_types.F.

sinvh_imag

type(dbcsr_p_type), dimension(:), pointer rt_propagation_types::rt_prop_type::sinvh_imag => NULL()

Definition at line 88 of file rt_propagation_types.F.

sinvb

type(dbcsr_p_type), dimension(:), pointer rt_propagation_types::rt_prop_type::sinvb => NULL()

Definition at line 89 of file rt_propagation_types.F.

rho

type(rtp_rho_type), pointer rt_propagation_types::rt_prop_type::rho => NULL()

Definition at line 90 of file rt_propagation_types.F.

mos

type(rtp_mos_type), pointer rt_propagation_types::rt_prop_type::mos => NULL()

Definition at line 91 of file rt_propagation_types.F.

energy_old

real(kind=dp) rt_propagation_types::rt_prop_type::energy_old = 0.0_dp

Definition at line 92 of file rt_propagation_types.F.

energy_new

real(kind=dp) rt_propagation_types::rt_prop_type::energy_new = 0.0_dp

Definition at line 93 of file rt_propagation_types.F.

dt

real(kind=dp) rt_propagation_types::rt_prop_type::dt = 0.0_dp

Definition at line 94 of file rt_propagation_types.F.

delta_iter

real(kind=dp) rt_propagation_types::rt_prop_type::delta_iter = 0.0_dp

Definition at line 95 of file rt_propagation_types.F.

delta_iter_old

real(kind=dp) rt_propagation_types::rt_prop_type::delta_iter_old = 0.0_dp

Definition at line 96 of file rt_propagation_types.F.

filter_eps

real(kind=dp) rt_propagation_types::rt_prop_type::filter_eps = 0.0_dp

Definition at line 97 of file rt_propagation_types.F.

filter_eps_small

real(kind=dp) rt_propagation_types::rt_prop_type::filter_eps_small = 0.0_dp

Definition at line 98 of file rt_propagation_types.F.

mixing_factor

real(kind=dp) rt_propagation_types::rt_prop_type::mixing_factor = 0.0_dp

Definition at line 99 of file rt_propagation_types.F.

mixing

logical rt_propagation_types::rt_prop_type::mixing = .FALSE.

Definition at line 100 of file rt_propagation_types.F.

do_hfx

logical rt_propagation_types::rt_prop_type::do_hfx = .FALSE.

Definition at line 101 of file rt_propagation_types.F.

propagate_complex_ks

logical rt_propagation_types::rt_prop_type::propagate_complex_ks = .FALSE.

Definition at line 102 of file rt_propagation_types.F.

track_imag_density

logical rt_propagation_types::rt_prop_type::track_imag_density = .FALSE.

Definition at line 103 of file rt_propagation_types.F.

orders

integer, dimension(:, :), allocatable rt_propagation_types::rt_prop_type::orders

Definition at line 104 of file rt_propagation_types.F.

nsteps

integer rt_propagation_types::rt_prop_type::nsteps = -1

Definition at line 105 of file rt_propagation_types.F.

istep

integer rt_propagation_types::rt_prop_type::istep = -1

Definition at line 106 of file rt_propagation_types.F.

i_start

integer rt_propagation_types::rt_prop_type::i_start = -1

Definition at line 107 of file rt_propagation_types.F.

max_steps

integer rt_propagation_types::rt_prop_type::max_steps = -1

Definition at line 108 of file rt_propagation_types.F.

iter

integer rt_propagation_types::rt_prop_type::iter = -1

Definition at line 109 of file rt_propagation_types.F.

narn_old

integer rt_propagation_types::rt_prop_type::narn_old = -1

Definition at line 110 of file rt_propagation_types.F.

converged

logical rt_propagation_types::rt_prop_type::converged = .FALSE.

Definition at line 111 of file rt_propagation_types.F.

matrix_update

logical rt_propagation_types::rt_prop_type::matrix_update = .FALSE.

Definition at line 112 of file rt_propagation_types.F.

write_restart

logical rt_propagation_types::rt_prop_type::write_restart = .FALSE.

Definition at line 113 of file rt_propagation_types.F.

history

type(rtp_history_type), pointer rt_propagation_types::rt_prop_type::history => NULL()

Definition at line 114 of file rt_propagation_types.F.

ao_ao_fmstruct

type(cp_fm_struct_type), pointer rt_propagation_types::rt_prop_type::ao_ao_fmstruct => NULL()

Definition at line 115 of file rt_propagation_types.F.

lanzcos_max_iter

integer rt_propagation_types::rt_prop_type::lanzcos_max_iter = -1

Definition at line 116 of file rt_propagation_types.F.

lanzcos_threshold

real(kind=dp) rt_propagation_types::rt_prop_type::lanzcos_threshold = 0.0_dp

Definition at line 117 of file rt_propagation_types.F.

newton_schulz_order

integer rt_propagation_types::rt_prop_type::newton_schulz_order = -1

Definition at line 118 of file rt_propagation_types.F.

linear_scaling

logical rt_propagation_types::rt_prop_type::linear_scaling = .FALSE.

Definition at line 119 of file rt_propagation_types.F.

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

• rt_propagation_types.F