Documentation for module rt_propagation_utils

Routines needed for EMD

source: rt_propagation_utils.F
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public Subroutines/Functions:

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SUBROUTINE
calc_s_derivs (qs_env)
Calculates dS/dR respectily the velocity weighted derivatves only needed for ehrenfest MD.
SUBROUTINE
calc_update_rho (qs_env)
calculates the density from the complex MOs and passes the density to qs_env.
Copies the density matrix back into the qs_env%rho%rho_ao
SUBROUTINE
get_restart_wfn (qs_env)
reads the restart file. At the moment only SCF (means only real)

SUBROUTINEcalculate_p_imaginary(qs_env, rtp, matrix_p_im, keep_sparsity)

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Arguments:
POINTER
:: qs_env ...
POINTER
:: rtp ...
POINTER
:: matrix_p_im(:) ...
LOGICAL,
OPTIONAL
:: keep_sparsity ...

SUBROUTINEcalc_s_derivs(qs_env)

Calculates dS/dR respectily the velocity weighted derivatves only needed for ehrenfest MD.

Arguments:
POINTER
:: qs_env the qs environment

SUBROUTINEcalc_update_rho(qs_env)

calculates the density from the complex MOs and passes the density to qs_env.

Arguments:
POINTER
:: qs_env ...

SUBROUTINEcalc_update_rho_sparse(qs_env)

Copies the density matrix back into the qs_env%rho%rho_ao

Arguments:
POINTER
:: qs_env ...

SUBROUTINEget_restart_wfn(qs_env)

reads the restart file. At the moment only SCF (means only real)

Arguments:
POINTER
:: qs_env ...