Types and set_get for real time propagation depending on runtype and diagonalization method different matrices are allocated exp_H_old, exp_H_new, mos_new, mos_old contain always real and imaginary parts of the matrices odd index = real part (alpha, beta spin) even index= imaginary part (alpha, beta spin) More...

Functions/Subroutines
subroutine, public	rt_prop_create (rtp, mos, mpools, dft_control, template, linear_scaling, mos_aux)
	... More...

subroutine, public	rtp_create_sinvh_imag (rtp, nspins)
	Initialize SinvH_imag for rtp. More...

subroutine, public	rt_prop_create_mos (rtp, mos, mpools, dft_control, mos_aux, init_mos_old, init_mos_new, init_mos_next, init_mos_admn)
	Initialize the mos for rtp. More...

subroutine, public	get_rtp (rtp, exp_H_old, exp_H_new, H_last_iter, rho_old, rho_next, rho_new, mos, mos_new, mos_old, mos_next, S_inv, S_half, S_minus_half, B_mat, C_mat, propagator_matrix, mixing, mixing_factor, S_der, dt, nsteps, SinvH, SinvH_imag, SinvB, admm_mos)
	... More...

subroutine, public	rt_prop_release (rtp)
	... More...

subroutine, public	rt_prop_release_mos (rtp)
	Deallocated the mos for rtp... More...

subroutine, public	rtp_history_create (rtp, aspc_order)
	... More...

Detailed Description

Types and set_get for real time propagation depending on runtype and diagonalization method different matrices are allocated exp_H_old, exp_H_new, mos_new, mos_old contain always real and imaginary parts of the matrices odd index = real part (alpha, beta spin) even index= imaginary part (alpha, beta spin)

History: 02.2014 switched to dbcsr matrices [Samuel Andermatt]

Author: Florian Schiffmann 02.09

Function/Subroutine Documentation

◆ rt_prop_create()

subroutine, public rt_propagation_types::rt_prop_create	(	type(rt_prop_type), pointer	rtp,
		type(mo_set_type), dimension(:), intent(in)	mos,
		type(qs_matrix_pools_type), pointer	mpools,
		type(dft_control_type), pointer	dft_control,
		type(dbcsr_type), pointer	template,
		logical, intent(in)	linear_scaling,
		type(mo_set_type), dimension(:), optional, pointer	mos_aux
	)

...

Parameters

rtp	...
mos	...
mpools	...
dft_control	...
template	...
linear_scaling	...
mos_aux	...

Definition at line 147 of file rt_propagation_types.F.

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◆ rtp_create_sinvh_imag()

subroutine, public rt_propagation_types::rtp_create_sinvh_imag	(	type(rt_prop_type), intent(inout)	rtp,
		integer	nspins
	)

Initialize SinvH_imag for rtp.

Parameters

rtp	...
nspins	...

Definition at line 265 of file rt_propagation_types.F.

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◆ rt_prop_create_mos()

subroutine, public rt_propagation_types::rt_prop_create_mos	(	type(rt_prop_type), pointer	rtp,
		type(mo_set_type), dimension(:), intent(in)	mos,
		type(qs_matrix_pools_type), pointer	mpools,
		type(dft_control_type), pointer	dft_control,
		type(mo_set_type), dimension(:), optional, pointer	mos_aux,
		logical, optional	init_mos_old,
		logical, optional	init_mos_new,
		logical, optional	init_mos_next,
		logical, optional	init_mos_admn
	)

Initialize the mos for rtp.

Parameters

rtp	...
mos	...
mpools	...
dft_control	...
mos_aux	...
init_mos_old	...
init_mos_new	...
init_mos_next	...
init_mos_admn	...

Definition at line 292 of file rt_propagation_types.F.

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◆ get_rtp()

subroutine, public rt_propagation_types::get_rtp	(	type(rt_prop_type), intent(in)	rtp,
		type(dbcsr_p_type), dimension(:), optional, pointer	exp_H_old,
		type(dbcsr_p_type), dimension(:), optional, pointer	exp_H_new,
		type(dbcsr_p_type), dimension(:), optional, pointer	H_last_iter,
		type(dbcsr_p_type), dimension(:), optional, pointer	rho_old,
		type(dbcsr_p_type), dimension(:), optional, pointer	rho_next,
		type(dbcsr_p_type), dimension(:), optional, pointer	rho_new,
		type(rtp_mos_type), optional, pointer	mos,
		type(cp_fm_type), dimension(:), optional, pointer	mos_new,
		type(cp_fm_type), dimension(:), optional, pointer	mos_old,
		type(cp_fm_type), dimension(:), optional, pointer	mos_next,
		type(dbcsr_type), optional, pointer	S_inv,
		type(dbcsr_type), optional, pointer	S_half,
		type(dbcsr_type), optional, pointer	S_minus_half,
		type(dbcsr_type), optional, pointer	B_mat,
		type(dbcsr_p_type), dimension(:), optional, pointer	C_mat,
		type(dbcsr_p_type), dimension(:), optional, pointer	propagator_matrix,
		logical, optional	mixing,
		real(dp), intent(out), optional	mixing_factor,
		type(dbcsr_p_type), dimension(:), optional, pointer	S_der,
		real(dp), intent(out), optional	dt,
		integer, intent(out), optional	nsteps,
		type(dbcsr_p_type), dimension(:), optional, pointer	SinvH,
		type(dbcsr_p_type), dimension(:), optional, pointer	SinvH_imag,
		type(dbcsr_p_type), dimension(:), optional, pointer	SinvB,
		type(cp_fm_type), dimension(:), optional, pointer	admm_mos
	)

...

Parameters

rtp	...
exp_H_old	...
exp_H_new	...
H_last_iter	...
rho_old	...
rho_next	...
rho_new	...
mos	...
mos_new	...
mos_old	...
mos_next	...
S_inv	...
S_half	...
S_minus_half	...
B_mat	...
C_mat	...
propagator_matrix	...
mixing	...
mixing_factor	...
S_der	...
dt	...
nsteps	...
SinvH	...
SinvH_imag	...
SinvB	...
admm_mos	...

Definition at line 405 of file rt_propagation_types.F.

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◆ rt_prop_release()

subroutine, public rt_propagation_types::rt_prop_release ( type(rt_prop_type), intent(inout) rtp )

...

Parameters

rtp ...

Definition at line 463 of file rt_propagation_types.F.

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◆ rt_prop_release_mos()

subroutine, public rt_propagation_types::rt_prop_release_mos ( type(rt_prop_type), intent(inout) rtp )

Deallocated the mos for rtp...

Parameters

rtp ...

Definition at line 506 of file rt_propagation_types.F.

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◆ rtp_history_create()

subroutine, public rt_propagation_types::rtp_history_create	(	type(rt_prop_type), intent(inout)	rtp,
		integer, intent(in)	aspc_order
	)

...

Parameters

rtp	...
aspc_order	...

Definition at line 528 of file rt_propagation_types.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ rt_prop_create()

◆ rtp_create_sinvh_imag()

◆ rt_prop_create_mos()

◆ get_rtp()

◆ rt_prop_release()

◆ rt_prop_release_mos()

◆ rtp_history_create()