Documentation for module rt_propagation_types

Types and set_get for real time propagation depending on runtype and diagonalization method different matrices are allocated exp_H_old, exp_H_new, mos_new, mos_old contain always real and imaginary parts of the matrices odd index = real part (alpha, beta spin) even index= imaginary part (alpha, beta spin)

source: rt_propagation_types.F
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public Types:

rt_prop_type
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public Subroutines/Functions:

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SUBROUTINE
rt_prop_release (rtp)
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public Types:

TYPE :: rt_prop_type

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POINTER, DIMENSION(:) :: exp_h_old ...
POINTER, DIMENSION(:) :: exp_h_new ...
POINTER, DIMENSION(:) :: h_last_iter ...
POINTER, DIMENSION(:) :: propagator_matrix ...
TYPE(dbcsr_type),
POINTER :: s_inv ...
TYPE(dbcsr_type),
POINTER :: s_half ...
TYPE(dbcsr_type),
POINTER :: s_minus_half ...
TYPE(dbcsr_type),
POINTER :: b_mat ...
POINTER, DIMENSION(:) :: c_mat ...
POINTER, DIMENSION(:) :: s_der ...
POINTER, DIMENSION(:) :: sinvh ...
POINTER, DIMENSION(:) :: sinvb ...
POINTER :: rho ...
POINTER :: mos ...
REAL(dp)
:: energy_old ...
REAL(dp)
:: energy_new ...
REAL(dp)
:: dt ...
REAL(dp)
:: delta_iter ...
REAL(dp)
:: delta_iter_old ...
REAL(dp)
:: filter_eps ...
REAL(dp)
:: filter_eps_small ...
REAL(dp)
:: mixing_factor ...
LOGICAL
:: mixing ...
LOGICAL
:: do_hfx ...
INTEGER,
DIMENSION(:,:), ALLOCATABLE :: orders ...
INTEGER
:: nsteps ...
INTEGER
:: istep ...
INTEGER
:: i_start ...
INTEGER
:: iter ...
INTEGER
:: narn_old ...
LOGICAL
:: converged ...
LOGICAL
:: matrix_update ...
LOGICAL
:: write_restart ...
POINTER :: history ...
POINTER :: ao_ao_fmstruct ...
INTEGER
:: lanzcos_max_iter ...
REAL(dp)
:: lanzcos_threshold ...
INTEGER
:: newton_schulz_order ...
LOGICAL
:: linear_scaling ...

SUBROUTINEget_rtp(rtp, exp_h_old, exp_h_new, h_last_iter, rho_old, rho_next, rho_new, mos, mos_new, mos_old, mos_next, s_inv, s_half, s_minus_half, b_mat, c_mat, propagator_matrix, mixing, mixing_factor, s_der, dt, nsteps, sinvh, sinvb, admm_mos)

...

Arguments:
POINTER
:: rtp ...
OPTIONAL, POINTER
:: exp_h_old(:) ...
OPTIONAL, POINTER
:: exp_h_new(:) ...
OPTIONAL, POINTER
:: h_last_iter(:) ...
OPTIONAL, POINTER
:: rho_old(:) ...
OPTIONAL, POINTER
:: rho_next(:) ...
OPTIONAL, POINTER
:: rho_new(:) ...
OPTIONAL, POINTER
:: mos ...
OPTIONAL, POINTER
:: mos_new(:) ...
OPTIONAL, POINTER
:: mos_old(:) ...
OPTIONAL, POINTER
:: mos_next(:) ...
TYPE(dbcsr_type),
OPTIONAL, POINTER
:: s_inv ...
TYPE(dbcsr_type),
OPTIONAL, POINTER
:: s_half ...
TYPE(dbcsr_type),
OPTIONAL, POINTER
:: s_minus_half ...
TYPE(dbcsr_type),
OPTIONAL, POINTER
:: b_mat ...
OPTIONAL, POINTER
:: c_mat(:) ...
OPTIONAL, POINTER
:: propagator_matrix(:) ...
LOGICAL,
OPTIONAL
:: mixing ...
REAL(dp),
INTENT(out),
OPTIONAL
:: mixing_factor ...
OPTIONAL, POINTER
:: s_der(:) ...
REAL(dp),
INTENT(out),
OPTIONAL
:: dt ...
INTEGER,
INTENT(out),
OPTIONAL
:: nsteps ...
OPTIONAL, POINTER
:: sinvh(:) ...
OPTIONAL, POINTER
:: sinvb(:) ...
OPTIONAL, POINTER
:: admm_mos(:) ...

SUBROUTINErtp_history_create(rtp, aspc_order)

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Arguments:
INTENT(inout)
:: rtp ...
INTEGER,
INTENT(in)
:: aspc_order ...

SUBROUTINErt_prop_create(rtp, mos, mpools, dft_control, template, linear_scaling, mos_aux)

...

Arguments:
POINTER
:: rtp ...
POINTER
:: mos(:) ...
POINTER
:: mpools ...
POINTER
:: dft_control ...
TYPE(dbcsr_type),
POINTER
:: template ...
LOGICAL
:: linear_scaling ...
POINTER
:: mos_aux(:) ...

SUBROUTINErt_prop_release(rtp)

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Arguments:
INTENT(inout)
:: rtp ...

private Parameters/Types:

private Types:

TYPE :: rtp_history_type

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POINTER, DIMENSION(:,:) :: rho_history ...
POINTER, DIMENSION(:) :: s_history ...
POINTER, DIMENSION(:,:) :: mo_history ...

TYPE :: rtp_mos_type

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POINTER, DIMENSION(:) :: new ...
POINTER, DIMENSION(:) :: old ...
POINTER, DIMENSION(:) :: next ...
POINTER, DIMENSION(:) :: admm ...

TYPE :: rtp_rho_type

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POINTER, DIMENSION(:) :: new ...
POINTER, DIMENSION(:) :: old ...
POINTER, DIMENSION(:) :: next ...