rt_bse::get_sigma Interface Reference

Public Member Functions
subroutine	get_sigma_complex (rtbse_env, sigma_cfm, prefactor_opt, greens_cfm, grid_diag_re_accum, grid_diag_im_accum)
	Calculates the self-energy by contraction of screened potential, for complex density.
subroutine	get_sigma_real (rtbse_env, sigma_fm, prefactor_opt, greens_fm)
	Calculates the self-energy by contraction of screened potential, for complex density.
subroutine	get_sigma_dbcsr (rtbse_env, sigma_fm, prefactor_opt, greens_dbcsr)
	Calculates the self-energy by contraction of screened potential.
subroutine	get_sigma_noenv (sigma_fm, prefactor_opt, greens_dbcsr, screened_dbt, int_3c_dbt, work_dbt_3c_1, work_dbt_3c_2, work_dbt_2c)
	Calculates the self-energy by contraction of screened potential.

Detailed Description

Definition at line 134 of file rt_bse.F.

Member Function/Subroutine Documentation

get_sigma_complex()

subroutine rt_bse::get_sigma::get_sigma_complex	(	type(rtbse_env_type), pointer	rtbse_env,
		type(cp_cfm_type)	sigma_cfm,
		real(kind=dp), intent(in), optional	prefactor_opt,
		type(cp_cfm_type), intent(in)	greens_cfm,
		real(kind=dp), dimension(:), intent(inout), optional	grid_diag_re_accum,
		real(kind=dp), dimension(:), intent(inout), optional	grid_diag_im_accum
	)

Calculates the self-energy by contraction of screened potential, for complex density.

Note

Can be used for both the Coulomb hole part and screened exchange part

Parameters

rtbse_env	Quickstep environment data, entry point of the calculation
sigma_cfm	Pointer to the self-energy full matrix, which is overwritten by this routine
prefactor_opt	Optional scaling factor applied to the contraction, defaults to 1.0
greens_cfm	Pointer to the Green's function matrix, which is used as input data
grid_diag_re_accum	Optional accumulator for the real part of the RI-RS grid diagonal
grid_diag_im_accum	Optional accumulator for the imaginary part of the RI-RS grid diagonal

Author

Stepan Marek

Date

09.2024

Definition at line 1049 of file rt_bse.F.

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get_sigma_real()

subroutine rt_bse::get_sigma::get_sigma_real	(	type(rtbse_env_type), pointer	rtbse_env,
		type(cp_fm_type)	sigma_fm,
		real(kind=dp), intent(in), optional	prefactor_opt,
		type(cp_fm_type), intent(in)	greens_fm
	)

Calculates the self-energy by contraction of screened potential, for complex density.

Note

Can be used for both the Coulomb hole part and screened exchange part

Parameters

rtbse_env	Quickstep environment data, entry point of the calculation
sigma_fm	Pointer to the self-energy full matrix, which is overwritten by this routine
greens_fm	Pointer to the Green's function matrix, which is used as input data

Author

Stepan Marek

Date

09.2024

Definition at line 1095 of file rt_bse.F.

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get_sigma_dbcsr()

subroutine rt_bse::get_sigma::get_sigma_dbcsr	(	type(rtbse_env_type), pointer	rtbse_env,
		type(cp_fm_type)	sigma_fm,
		real(kind=dp), intent(in), optional	prefactor_opt,
		type(dbcsr_type)	greens_dbcsr
	)

Calculates the self-energy by contraction of screened potential.

Note

Can be used for both the Coulomb hole part and screened exchange part

Parameters

greens_fm	Pointer to the Green's function matrix, which is used as input data
sigma_fm	Pointer to the self-energy full matrix, which is overwritten by this routine

Author

Stepan Marek

Date

01.2024

Definition at line 1129 of file rt_bse.F.

get_sigma_noenv()

subroutine rt_bse::get_sigma::get_sigma_noenv	(	type(cp_fm_type)	sigma_fm,
		real(kind=dp), intent(in), optional	prefactor_opt,
		type(dbcsr_type)	greens_dbcsr,
		type(dbt_type)	screened_dbt,
		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
	)

Calculates the self-energy by contraction of screened potential.

Note

Can be used for both the Coulomb hole part and screened exchange part

Separated from the rtbse_env - can be in principle called outside of the RTBSE code

Parameters

sigma_fm	Pointer to the self-energy full matrix, which is overwritten by this routine
prefactor_opt	Optional argument for the prefactor (used for Coulomb hole calculation)
greens_dbcsr	Matrix storing the lesser Green's function elements
screened_dbt	Tensor storing the W_PQ screened Coulomb interaction RI matrix elements
int_3c_dbt	Tensor storing the 3c integrals (RI| ORB ORB )
work_dbt_3c_1	Tensor workspace optimised for RI_AO__AO contractions
work_dbt_3c_2	Tensor workspace optimised for RI_AO__AO contractions
work_dbt_2c	Tensor workspace for 2c integrals (Green's function and self-energy)

Author

Stepan Marek

Date

01.2025

Definition at line 1159 of file rt_bse.F.

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The documentation for this interface was generated from the following file:

• emd/rt_bse.F