Interface between ALMO SCF and QS. More...

Functions/Subroutines
subroutine, public	matrix_almo_create (matrix_new, matrix_qs, almo_scf_env, name_new, size_keys, symmetry_new, spin_key, init_domains)
	create the ALMO matrix templates More...

subroutine, public	matrix_qs_to_almo (matrix_qs, matrix_almo, mat_distr_aos, keep_sparsity)
	convert between two types of matrices: QS style to ALMO style More...

subroutine, public	init_almo_ks_matrix_via_qs (qs_env, matrix_ks, mat_distr_aos, eps_filter)
	Initialization of the QS and ALMO KS matrix. More...

subroutine, public	construct_qs_mos (qs_env, almo_scf_env)
	Create MOs in the QS env to be able to return ALMOs to QS. More...

subroutine, public	almo_dm_to_qs_env (qs_env, matrix_p, mat_distr_aos)
	return density matrix to the qs_env More...

subroutine, public	almo_dm_to_almo_ks (qs_env, matrix_p, matrix_ks, energy_total, eps_filter, mat_distr_aos, smear, kTS_sum)
	uses the ALMO density matrix to compute ALMO KS matrix and the new energy More...

subroutine, public	almo_scf_update_ks_energy (qs_env, energy, energy_singles_corr)
	update qs_env total energy More...

subroutine, public	almo_scf_construct_quencher (qs_env, almo_scf_env)
	Creates the matrix that imposes absolute locality on MOs. More...

subroutine, public	calculate_w_matrix_almo (matrix_w, almo_scf_env)
	Compute matrix W (energy-weighted density matrix) that is needed for the evaluation of forces. More...

Detailed Description

Interface between ALMO SCF and QS.

History: 2011.05 created [Rustam Z Khaliullin]

Author: Rustam Z Khaliullin

Function/Subroutine Documentation

◆ matrix_almo_create()

subroutine, public almo_scf_qs::matrix_almo_create	(	type(dbcsr_type)	matrix_new,
		type(dbcsr_type)	matrix_qs,
		type(almo_scf_env_type), intent(in)	almo_scf_env,
		character(len=*), intent(in)	name_new,
		integer, dimension(2), intent(in)	size_keys,
		character, intent(in)	symmetry_new,
		integer, intent(in)	spin_key,
		logical, intent(in)	init_domains
	)

create the ALMO matrix templates

Parameters

matrix_new	...
matrix_qs	...
almo_scf_env	...
name_new	...
size_keys	...
symmetry_new	...
spin_key	...
init_domains	...

History: 2011.05 created [Rustam Z Khaliullin]

Author: Rustam Z Khaliullin

Definition at line 114 of file almo_scf_qs.F.

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◆ matrix_qs_to_almo()

subroutine, public almo_scf_qs::matrix_qs_to_almo	(	type(dbcsr_type)	matrix_qs,
		type(dbcsr_type)	matrix_almo,
		integer	mat_distr_aos,
		logical, intent(in)	keep_sparsity
	)

convert between two types of matrices: QS style to ALMO style

Parameters

matrix_qs	...
matrix_almo	...
mat_distr_aos	...
keep_sparsity	...

History: 2011.06 created [Rustam Z Khaliullin]

Author: Rustam Z Khaliullin

Definition at line 422 of file almo_scf_qs.F.

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◆ init_almo_ks_matrix_via_qs()

subroutine, public almo_scf_qs::init_almo_ks_matrix_via_qs	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_type), dimension(:)	matrix_ks,
		integer	mat_distr_aos,
		real(kind=dp)	eps_filter
	)

Initialization of the QS and ALMO KS matrix.

Parameters

qs_env	...
matrix_ks	...
mat_distr_aos	...
eps_filter	...

History: 2011.05 created [Rustam Z Khaliullin]

Author: Rustam Z Khaliullin

Definition at line 511 of file almo_scf_qs.F.

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◆ construct_qs_mos()

subroutine, public almo_scf_qs::construct_qs_mos	(	type(qs_environment_type), pointer	qs_env,
		type(almo_scf_env_type), intent(inout)	almo_scf_env
	)

Create MOs in the QS env to be able to return ALMOs to QS.

Parameters

qs_env	...
almo_scf_env	...

History: 2016.12 created [Yifei Shi]

Author: Yifei Shi

Definition at line 573 of file almo_scf_qs.F.

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◆ almo_dm_to_qs_env()

subroutine, public almo_scf_qs::almo_dm_to_qs_env	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_type), dimension(:)	matrix_p,
		integer, intent(in)	mat_distr_aos
	)

return density matrix to the qs_env

Parameters

qs_env	...
matrix_p	...
mat_distr_aos	...

History: 2011.05 created [Rustam Z Khaliullin]

Author: Rustam Z Khaliullin

Definition at line 642 of file almo_scf_qs.F.

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◆ almo_dm_to_almo_ks()

subroutine, public almo_scf_qs::almo_dm_to_almo_ks	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_type), dimension(:)	matrix_p,
		type(dbcsr_type), dimension(:)	matrix_ks,
		real(kind=dp)	energy_total,
		real(kind=dp)	eps_filter,
		integer, intent(in)	mat_distr_aos,
		logical, intent(in), optional	smear,
		real(kind=dp), intent(in), optional	kTS_sum
	)

uses the ALMO density matrix to compute ALMO KS matrix and the new energy

Parameters

qs_env	...
matrix_p	...
matrix_ks	...
energy_total	...
eps_filter	...
mat_distr_aos	...
smear	...
kTS_sum	...

History: 2011.05 created [Rustam Z Khaliullin] 2018.09 smearing support [Ruben Staub]

Author: Rustam Z Khaliullin

Definition at line 750 of file almo_scf_qs.F.

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◆ almo_scf_update_ks_energy()

subroutine, public almo_scf_qs::almo_scf_update_ks_energy	(	type(qs_environment_type), pointer	qs_env,
		real(kind=dp), intent(in), optional	energy,
		real(kind=dp), intent(in), optional	energy_singles_corr
	)

update qs_env total energy

Parameters

qs_env	...
energy	...
energy_singles_corr	...

History: 2013.03 created [Rustam Z Khaliullin]

Author: Rustam Z Khaliullin

Definition at line 810 of file almo_scf_qs.F.

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◆ almo_scf_construct_quencher()

subroutine, public almo_scf_qs::almo_scf_construct_quencher	(	type(qs_environment_type), pointer	qs_env,
		type(almo_scf_env_type), intent(inout)	almo_scf_env
	)

Creates the matrix that imposes absolute locality on MOs.

Parameters

qs_env	...
almo_scf_env	...

History: 2011.11 created [Rustam Z. Khaliullin]

Author: Rustam Z. Khaliullin

Definition at line 841 of file almo_scf_qs.F.

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◆ calculate_w_matrix_almo()

subroutine, public almo_scf_qs::calculate_w_matrix_almo	(	type(dbcsr_p_type), dimension(:), pointer	matrix_w,
		type(almo_scf_env_type)	almo_scf_env
	)

Compute matrix W (energy-weighted density matrix) that is needed for the evaluation of forces.

Parameters

matrix_w	...
almo_scf_env	...

History: 2015.03 created [Rustam Z. Khaliullin]

Author: Rustam Z. Khaliullin

Definition at line 1543 of file almo_scf_qs.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ matrix_almo_create()

◆ matrix_qs_to_almo()

◆ init_almo_ks_matrix_via_qs()

◆ construct_qs_mos()

◆ almo_dm_to_qs_env()

◆ almo_dm_to_almo_ks()

◆ almo_scf_update_ks_energy()

◆ almo_scf_construct_quencher()

◆ calculate_w_matrix_almo()