(git:e7e05ae)
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#include "./base/base_uses.f90"
Go to the source code of this file.
Modules | |
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) | |
Functions/Subroutines | |
subroutine, public | rt_propagation_types::rt_prop_create (rtp, mos, mpools, dft_control, template, linear_scaling, mos_aux) |
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subroutine, public | rt_propagation_types::rtp_create_sinvh_imag (rtp, nspins) |
Initialize SinvH_imag for rtp. More... | |
subroutine, public | rt_propagation_types::rt_prop_create_mos (rtp, mos, mpools, dft_control, mos_aux, init_mos_old, init_mos_new, init_mos_next, init_mos_admn) |
Initialize the mos for rtp. More... | |
subroutine, public | rt_propagation_types::get_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, SinvH_imag, SinvB, admm_mos) |
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subroutine, public | rt_propagation_types::rt_prop_release (rtp) |
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subroutine, public | rt_propagation_types::rt_prop_release_mos (rtp) |
Deallocated the mos for rtp... More... | |
subroutine, public | rt_propagation_types::rtp_history_create (rtp, aspc_order) |
... More... | |