Routines for a linear scaling quickstep SCF run based on the density matrix, with a focus on the interface between dm_ls_scf and qs. More...

Functions/Subroutines
subroutine, public	matrix_ls_create (matrix_ls, matrix_qs, ls_mstruct)
	create a matrix for use (and as a template) in ls based on a qs template

subroutine, public	matrix_qs_to_ls (matrix_ls, matrix_qs, ls_mstruct, covariant)
	first link to QS, copy a QS matrix to LS matrix used to isolate QS style matrices from LS style will be useful for future features (e.g. precision, symmetry, blocking, ...)

subroutine, public	matrix_ls_to_qs (matrix_qs, matrix_ls, ls_mstruct, covariant, keep_sparsity)
	second link to QS, copy a LS matrix to QS matrix used to isolate QS style matrices from LS style will be useful for future features (e.g. precision, symmetry, blocking, ...)

subroutine, public	matrix_decluster (matrix_out, matrix_in, ls_mstruct)
	Reverses molecular blocking and reduction to single precision if enabled.

subroutine, public	ls_scf_init_qs (qs_env)
	further required initialization of QS. Might be factored-out since this seems common code with the other SCF.

subroutine, public	ls_scf_qs_atomic_guess (qs_env, ls_scf_env, energy, nonscf)
	get an atomic initial guess

subroutine, public	ls_scf_dm_to_ks (qs_env, ls_scf_env, energy_new, iscf)
	use the density matrix in ls_scf_env to compute the new energy and KS matrix

subroutine, public	ls_nonscf_ks (qs_env, ls_scf_env, energy_new)
	use the external density in ls_scf_env to compute the new KS matrix

subroutine, public	ls_nonscf_energy (qs_env, ls_scf_env)
	use the new density matrix in ls_scf_env to compute the new energy

subroutine, public	write_matrix_to_cube (qs_env, ls_scf_env, matrix_p_ls, unit_nr, title, stride)
	...

subroutine, public	rho_mixing_ls_init (qs_env, ls_scf_env)
	Initialize g-space density mixing.

Detailed Description

Routines for a linear scaling quickstep SCF run based on the density matrix, with a focus on the interface between dm_ls_scf and qs.

History: 2011.04 created [Joost VandeVondele]

Author: Joost VandeVondele

Function/Subroutine Documentation

◆ matrix_ls_create()

subroutine, public dm_ls_scf_qs::matrix_ls_create	(	type(dbcsr_type)	matrix_ls,
		type(dbcsr_type)	matrix_qs,
		type(ls_mstruct_type), intent(in)	ls_mstruct
	)

create a matrix for use (and as a template) in ls based on a qs template

Parameters

matrix_ls	...
matrix_qs	...
ls_mstruct	...

History: 2011.03 created [Joost VandeVondele] 2015.09 add support for PAO [Ole Schuett]

Author: Joost VandeVondele

Definition at line 98 of file dm_ls_scf_qs.F.

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◆ matrix_qs_to_ls()

subroutine, public dm_ls_scf_qs::matrix_qs_to_ls	(	type(dbcsr_type)	matrix_ls,
		type(dbcsr_type)	matrix_qs,
		type(ls_mstruct_type), intent(in), target	ls_mstruct,
		logical, intent(in)	covariant
	)

first link to QS, copy a QS matrix to LS matrix used to isolate QS style matrices from LS style will be useful for future features (e.g. precision, symmetry, blocking, ...)

Parameters

matrix_ls	...
matrix_qs	...
ls_mstruct	...
covariant	...

History: 2010.10 created [Joost VandeVondele] 2015.09 add support for PAO [Ole Schuett]

Author: Joost VandeVondele

Definition at line 211 of file dm_ls_scf_qs.F.

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◆ matrix_ls_to_qs()

subroutine, public dm_ls_scf_qs::matrix_ls_to_qs	(	type(dbcsr_type)	matrix_qs,
		type(dbcsr_type)	matrix_ls,
		type(ls_mstruct_type), intent(in), target	ls_mstruct,
		logical	covariant,
		logical, optional	keep_sparsity
	)

second link to QS, copy a LS matrix to QS matrix used to isolate QS style matrices from LS style will be useful for future features (e.g. precision, symmetry, blocking, ...)

Parameters

matrix_qs	...
matrix_ls	...
ls_mstruct	...
covariant	...
keep_sparsity	will be passed on to dbcsr_copy, by default set to .TRUE.

History: 2010.10 created [Joost VandeVondele] 2015.09 add support for PAO [Ole Schuett]

Author: Joost VandeVondele

Definition at line 305 of file dm_ls_scf_qs.F.

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◆ matrix_decluster()

subroutine, public dm_ls_scf_qs::matrix_decluster	(	type(dbcsr_type)	matrix_out,
		type(dbcsr_type)	matrix_in,
		type(ls_mstruct_type), intent(in)	ls_mstruct
	)

Reverses molecular blocking and reduction to single precision if enabled.

Parameters

matrix_out	...
matrix_in	...
ls_mstruct	...

Author: Ole Schuett

Definition at line 364 of file dm_ls_scf_qs.F.

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◆ ls_scf_init_qs()

subroutine, public dm_ls_scf_qs::ls_scf_init_qs ( type(qs_environment_type), pointer qs_env )

further required initialization of QS. Might be factored-out since this seems common code with the other SCF.

Parameters

qs_env ...

History: 2010.10 created [Joost VandeVondele]

Author: Joost VandeVondele

Definition at line 398 of file dm_ls_scf_qs.F.

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◆ ls_scf_qs_atomic_guess()

subroutine, public dm_ls_scf_qs::ls_scf_qs_atomic_guess	(	type(qs_environment_type), pointer	qs_env,
		type(ls_scf_env_type)	ls_scf_env,
		real(kind=dp)	energy,
		logical, intent(in), optional	nonscf
	)

get an atomic initial guess

Parameters

qs_env	...
ls_scf_env	...
energy	...
nonscf	...

History: 2012.11 created [Joost VandeVondele]

Author: Joost VandeVondele

Definition at line 457 of file dm_ls_scf_qs.F.

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◆ ls_scf_dm_to_ks()

subroutine, public dm_ls_scf_qs::ls_scf_dm_to_ks	(	type(qs_environment_type), pointer	qs_env,
		type(ls_scf_env_type)	ls_scf_env,
		real(kind=dp)	energy_new,
		integer, intent(in)	iscf
	)

use the density matrix in ls_scf_env to compute the new energy and KS matrix

Parameters

qs_env	...
ls_scf_env	...
energy_new	...
iscf	...

History: 2011.04 created [Joost VandeVondele] 2015.02 added gspace density mixing [Patrick Seewald]

Author: Joost VandeVondele

Definition at line 545 of file dm_ls_scf_qs.F.

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◆ ls_nonscf_ks()

subroutine, public dm_ls_scf_qs::ls_nonscf_ks	(	type(qs_environment_type), pointer	qs_env,
		type(ls_scf_env_type)	ls_scf_env,
		real(kind=dp)	energy_new
	)

use the external density in ls_scf_env to compute the new KS matrix

Parameters

qs_env	...
ls_scf_env	...
energy_new	...

Definition at line 621 of file dm_ls_scf_qs.F.

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◆ ls_nonscf_energy()

subroutine, public dm_ls_scf_qs::ls_nonscf_energy	(	type(qs_environment_type), pointer	qs_env,
		type(ls_scf_env_type)	ls_scf_env
	)

use the new density matrix in ls_scf_env to compute the new energy

Parameters

qs_env	...
ls_scf_env	...

Definition at line 672 of file dm_ls_scf_qs.F.

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◆ write_matrix_to_cube()

subroutine, public dm_ls_scf_qs::write_matrix_to_cube	(	type(qs_environment_type), pointer	qs_env,
		type(ls_scf_env_type)	ls_scf_env,
		type(dbcsr_type), intent(in)	matrix_p_ls,
		integer, intent(in)	unit_nr,
		character(len=*), intent(in)	title,
		integer, dimension(:), pointer	stride
	)

...

Parameters

qs_env	...
ls_scf_env	...
matrix_p_ls	...
unit_nr	...
title	...
stride	...

Definition at line 723 of file dm_ls_scf_qs.F.

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◆ rho_mixing_ls_init()

subroutine, public dm_ls_scf_qs::rho_mixing_ls_init	(	type(qs_environment_type), pointer	qs_env,
		type(ls_scf_env_type)	ls_scf_env
	)

Initialize g-space density mixing.

Parameters

qs_env	...
ls_scf_env	...

Definition at line 793 of file dm_ls_scf_qs.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ matrix_ls_create()

◆ matrix_qs_to_ls()

◆ matrix_ls_to_qs()

◆ matrix_decluster()

◆ ls_scf_init_qs()

◆ ls_scf_qs_atomic_guess()

◆ ls_scf_dm_to_ks()

◆ ls_nonscf_ks()

◆ ls_nonscf_energy()

◆ write_matrix_to_cube()

◆ rho_mixing_ls_init()