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subroutine, public | rt_propagation_methods::propagation_step (qs_env, rtp, rtp_control) |
| performs a single propagation step a(t+Dt)=U(t+Dt,t)*a(0) and calculates the new exponential More...
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subroutine, public | rt_propagation_methods::calc_sinvh (rtp, matrix_ks, matrix_ks_im, rtp_control) |
| computes S_inv*H, if needed Sinv*B and S_inv*H_imag and store these quantities to the More...
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subroutine, public | rt_propagation_methods::s_matrices_create (s_mat, rtp) |
| calculates the needed overlap-like matrices depending on the way the exponential is calculated, only S^-1 is needed More...
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subroutine, public | rt_propagation_methods::put_data_to_history (rtp, mos, rho, s_mat, ihist) |
| ... More...
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