Documentation for module rt_propagation_methods

Routines for propagating the orbitals

source: rt_propagation_methods.F
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public Subroutines/Functions:

computes t*S_inv*H, if needed t*Sinv*B
performes a single propagation step a(t+Dt)=U(t+Dt,t)*a(0) and calculates the new exponential
...
calculates the needed overlap-like matrices depending on the way the exponential is calculated, only S^-1 is needed

SUBROUTINEcalc_sinvh(rtp, matrix_ks, matrix_ks_im, rtp_control)

computes t*S_inv*H, if needed t*Sinv*B

Arguments:
POINTER
:: rtp ...
POINTER
:: matrix_ks(:) ...
POINTER
:: matrix_ks_im(:) ...
POINTER
:: rtp_control ...

SUBROUTINEpropagation_step(qs_env, rtp, rtp_control)

performes a single propagation step a(t+Dt)=U(t+Dt,t)*a(0) and calculates the new exponential

Arguments:
POINTER
:: qs_env ...
POINTER
:: rtp ...
POINTER
:: rtp_control ...

SUBROUTINEput_data_to_history(rtp, mos, rho, s_mat, ihist)

...

Arguments:
POINTER
:: rtp ...
POINTER
:: mos(:) ...
POINTER
:: rho(:) ...
OPTIONAL, POINTER
:: s_mat(:) ...
INTEGER
:: ihist ...

SUBROUTINEs_matrices_create(s_mat, rtp)

calculates the needed overlap-like matrices depending on the way the exponential is calculated, only S^-1 is needed

Arguments:
POINTER
:: s_mat(:) ...
POINTER
:: rtp ...