rt_projection_mo_utils Module Reference

Function related to MO projection in RTP calculations. More...

Functions/Subroutines
subroutine, public	init_mo_projection (qs_env, rtp_control)
	Initialize the mo projection objects for time dependent run. More...
subroutine, public	compute_and_write_proj_mo (qs_env, mos_new, proj_mo, n_proj)
	Compute the projection of the current MO coefficients on reference ones and write the results. More...

Detailed Description

Function related to MO projection in RTP calculations.

Author

Guillaume Le Breton 04.2023

Function/Subroutine Documentation

init_mo_projection()

subroutine, public rt_projection_mo_utils::init_mo_projection	(	type(qs_environment_type), pointer	qs_env,
		type(rtp_control_type), pointer	rtp_control
	)

Initialize the mo projection objects for time dependent run.

Parameters

qs_env	...
rtp_control	...

Author

Guillaume Le Breton (04.2023)

Definition at line 73 of file rt_projection_mo_utils.F.

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compute_and_write_proj_mo()

subroutine, public rt_projection_mo_utils::compute_and_write_proj_mo	(	type(qs_environment_type), pointer	qs_env,
		type(cp_fm_type), dimension(:), pointer	mos_new,
		type(proj_mo_type)	proj_mo,
		integer	n_proj
	)

Compute the projection of the current MO coefficients on reference ones and write the results.

Parameters

qs_env	...
mos_new	...
proj_mo	...
n_proj	...

Author

Guillaume Le Breton

Definition at line 383 of file rt_projection_mo_utils.F.

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