rt_propagation_methods Module Reference

Routines for propagating the orbitals. More...

Functions/Subroutines
subroutine, public	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
subroutine, public	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
subroutine, public	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
subroutine, public	put_data_to_history (rtp, mos, rho, s_mat, ihist)
	...

Detailed Description

Routines for propagating the orbitals.

Author

Florian Schiffmann (02.09)

Function/Subroutine Documentation

propagation_step()

subroutine, public rt_propagation_methods::propagation_step	(	type(qs_environment_type), pointer	qs_env,
		type(rt_prop_type), pointer	rtp,
		type(rtp_control_type), pointer	rtp_control
	)

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

Parameters

qs_env	...
rtp	...
rtp_control	...

Author

Florian Schiffmann (02.09)

Definition at line 105 of file rt_propagation_methods.F.

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calc_sinvh()

subroutine, public rt_propagation_methods::calc_sinvh	(	type(rt_prop_type), pointer	rtp,
		type(dbcsr_p_type), dimension(:), pointer	matrix_ks,
		type(dbcsr_p_type), dimension(:), pointer	matrix_ks_im,
		type(rtp_control_type), pointer	rtp_control
	)

computes S_inv*H, if needed Sinv*B and S_inv*H_imag and store these quantities to the

exp_H for the real and imag part (for RTP and EMD)

Parameters

rtp	...
matrix_ks	...
matrix_ks_im	...
rtp_control	...

Author

Florian Schiffmann (02.09)

Definition at line 406 of file rt_propagation_methods.F.

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s_matrices_create()

subroutine, public rt_propagation_methods::s_matrices_create	(	type(dbcsr_p_type), dimension(:), pointer	s_mat,
		type(rt_prop_type), pointer	rtp
	)

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

Parameters

s_mat	...
rtp	...

Author

Florian Schiffmann (02.09)

Definition at line 488 of file rt_propagation_methods.F.

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put_data_to_history()

subroutine, public rt_propagation_methods::put_data_to_history	(	type(rt_prop_type), pointer	rtp,
		type(cp_fm_type), dimension(:), pointer	mos,
		type(dbcsr_p_type), dimension(:), pointer	rho,
		type(dbcsr_p_type), dimension(:), optional, pointer	s_mat,
		integer	ihist
	)

...

Parameters

rtp	...
mos	...
rho	...
s_mat	...
ihist	...

Definition at line 828 of file rt_propagation_methods.F.

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