rt_propagation_forces Module Reference

Routines needed for EMD. More...

Functions/Subroutines
subroutine, public	calc_c_mat_force (qs_env)
	calculates the three additional force contributions needed in EMD P_imag*C , P_imag*B*S^-1*S_der , P*S^-1*H*S_der
subroutine, public	rt_admm_force (qs_env)
	...

Detailed Description

Routines needed for EMD.

Author

Florian Schiffmann (02.09)

Function/Subroutine Documentation

calc_c_mat_force()

subroutine, public rt_propagation_forces::calc_c_mat_force

(

type(qs_environment_type), pointer

qs_env

)

calculates the three additional force contributions needed in EMD P_imag*C , P_imag*B*S^-1*S_der , P*S^-1*H*S_der

Parameters

qs_env

...

History

02.2014 switched to dbcsr matrices [Samuel Andermatt] 10.2023 merge MO-based and all-atom into one routine [Guillaume Le Breton]

Author

Florian Schiffmann (02.09)

Definition at line 70 of file rt_propagation_forces.F.

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rt_admm_force()

subroutine, public rt_propagation_forces::rt_admm_force

(

type(qs_environment_type), pointer

qs_env

)

...

Parameters

qs_env

...

Definition at line 217 of file rt_propagation_forces.F.

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