rt_bse_types Module Reference

Data storage and other types for propagation via RT-BSE method. More...

Data Types
type	rtbse_env_type

Functions/Subroutines
subroutine, public	create_rtbse_env (rtbse_env, qs_env, force_env)
	Allocates structures and prepares rtbse_env for run.
subroutine, public	release_rtbse_env (rtbse_env)
	Releases the environment allocated structures.
subroutine, public	create_hartree_ri_3c (rho_dbcsr, int_3c, n_ao, n_ri, basis_set_ao, basis_set_ri, i_ri_start_from_atom, ri_metric, qs_env, unit_nr)
	Separated method for allocating the 3c integrals for RI Hartree.
subroutine, public	create_sigma_workspace_qs_only (qs_env, screened_dbt, screened_dbcsr, int_3c_dbt, work_dbt_3c_1, work_dbt_3c_2, work_dbt_2c)
	Allocates the workspaces for self-energy determination routine.
subroutine, public	multiply_fm_cfm (trans_r, trans_c, na, nb, nc, alpha, matrix_r, matrix_c, beta, res)
	Multiplies real matrix by a complex matrix from the right.
subroutine, public	multiply_cfm_fm (trans_c, trans_r, na, nb, nc, alpha, matrix_c, matrix_r, beta, res)
	Multiplies complex matrix by a real matrix from the right.

Detailed Description

Data storage and other types for propagation via RT-BSE method.

Author

Stepan Marek (01.24)

Function/Subroutine Documentation

create_rtbse_env()

subroutine, public rt_bse_types::create_rtbse_env	(	type(rtbse_env_type), pointer	rtbse_env,
		type(qs_environment_type), pointer	qs_env,
		type(force_env_type), pointer	force_env
	)

Allocates structures and prepares rtbse_env for run.

Parameters

rtbse_env	rtbse_env_type that is initialised
qs_env	Entry point of the calculation

Author

Stepan Marek

Date

02.2024

Definition at line 254 of file rt_bse_types.F.

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release_rtbse_env()

subroutine, public rt_bse_types::release_rtbse_env

(

type(rtbse_env_type), pointer

rtbse_env

)

Releases the environment allocated structures.

Parameters

rtbse_env

Author

Stepan Marek

Date

02.2024

Definition at line 513 of file rt_bse_types.F.

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create_hartree_ri_3c()

subroutine, public rt_bse_types::create_hartree_ri_3c	(	type(dbcsr_type)	rho_dbcsr,
		real(kind=dp), dimension(:, :, :), pointer	int_3c,
		integer	n_ao,
		integer	n_ri,
		type(gto_basis_set_p_type), dimension(:)	basis_set_ao,
		type(gto_basis_set_p_type), dimension(:)	basis_set_ri,
		integer, dimension(:)	i_ri_start_from_atom,
		type(libint_potential_type)	ri_metric,
		type(qs_environment_type), pointer	qs_env,
		integer	unit_nr
	)

Separated method for allocating the 3c integrals for RI Hartree.

Note

RI method calculates the Hartree contraction without the use of DBT, as it cannot emulate vectors

Parameters

rho_dbcsr	matrix used for the description of shape of 3c array
int_3c	3-center integral array to be allocated and filled
n_ao	Number of atomic orbitals
n_RI	Number of auxiliary RI orbitals
basis_set_AO	AO basis set
basis_set_RI	RI auxiliary basis set
i_RI_start_from_atom	Array of indices where functions of a given atom in RI basis start
unit_nr	Unit number used for printing information about the size of int_3c

Author

Stepan Marek

Date

01.2025

Definition at line 593 of file rt_bse_types.F.

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create_sigma_workspace_qs_only()

subroutine, public rt_bse_types::create_sigma_workspace_qs_only	(	type(qs_environment_type), pointer	qs_env,
		type(dbt_type)	screened_dbt,
		type(dbcsr_type)	screened_dbcsr,
		type(dbt_type)	int_3c_dbt,
		type(dbt_type)	work_dbt_3c_1,
		type(dbt_type)	work_dbt_3c_2,
		type(dbt_type)	work_dbt_2c
	)

Allocates the workspaces for self-energy determination routine.

Note

Does so without referencing the rtbse_env

References bs_env

Parameters

rtbse_env	Structure for holding information and workspace structures
qs_env	Quickstep environment - entry point of calculation

Author

Stepan Marek

Date

02.2024

Definition at line 712 of file rt_bse_types.F.

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multiply_fm_cfm()

subroutine, public rt_bse_types::multiply_fm_cfm	(	character(len=1)	trans_r,
		character(len=1)	trans_c,
		integer	na,
		integer	nb,
		integer	nc,
		real(kind=dp)	alpha,
		type(cp_fm_type)	matrix_r,
		type(cp_cfm_type)	matrix_c,
		real(kind=dp)	beta,
		type(cp_cfm_type)	res
	)

Multiplies real matrix by a complex matrix from the right.

Note

So far only converts the real matrix to complex one, potentially doubling the work

Parameters

rtbse_env

Author

Stepan Marek

Date

09.2024

Definition at line 763 of file rt_bse_types.F.

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multiply_cfm_fm()

subroutine, public rt_bse_types::multiply_cfm_fm	(	character(len=1)	trans_c,
		character(len=1)	trans_r,
		integer	na,
		integer	nb,
		integer	nc,
		real(kind=dp)	alpha,
		type(cp_cfm_type)	matrix_c,
		type(cp_fm_type)	matrix_r,
		real(kind=dp)	beta,
		type(cp_cfm_type)	res
	)

Multiplies complex matrix by a real matrix from the right.

Note

So far only converts the real matrix to complex one, potentially doubling the work

Parameters

rtbse_env

Author

Stepan Marek

Date

09.2024

Definition at line 812 of file rt_bse_types.F.

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