rt_bse::get_hartree Interface Reference

Public Member Functions
subroutine	get_hartree_env (rtbse_env, rho_fm, v_fm)
	Calculates the Hartree matrix in the atomic orbital basis, given a density matrix, in local arrays Calculates the values for single spin species present in given rho.
subroutine	get_hartree_noenv (v_fm, rho_fm, int_3c, v_dbcsr, n_ri, sizes_ri, para_env, rho_dbcsr, v_ao_dbcsr)
	Calculates the Hartree matrix in the atomic orbital basis, given a density matrix, in local arrays Calculates the values for single spin species present in given rho.

Detailed Description

Definition at line 183 of file rt_bse.F.

Member Function/Subroutine Documentation

get_hartree_env()

subroutine rt_bse::get_hartree::get_hartree_env	(	type(rtbse_env_type), pointer	rtbse_env,
		type(cp_cfm_type)	rho_fm,
		type(cp_fm_type)	v_fm
	)

Calculates the Hartree matrix in the atomic orbital basis, given a density matrix, in local arrays Calculates the values for single spin species present in given rho.

Parameters

qs_env	Entry point
rtbse_env	Entry point of GWBSE - uses rho_dbcsr and some complex_workspace
rho_ao	Density matrix in ao basis
v_ao	Overwritten by the Hartree matrix in the atomic orbital basis

Author

Stepan Marek

Date

01.2025

Definition at line 1234 of file rt_bse.F.

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get_hartree_noenv()

subroutine rt_bse::get_hartree::get_hartree_noenv	(	type(cp_fm_type)	v_fm,
		type(cp_cfm_type), intent(in)	rho_fm,
		real(kind=dp), dimension(:, :, :), pointer	int_3c,
		type(dbcsr_type)	v_dbcsr,
		integer	n_ri,
		integer, dimension(:)	sizes_ri,
		type(mp_para_env_type), pointer	para_env,
		type(dbcsr_type)	rho_dbcsr,
		type(dbcsr_type)	v_ao_dbcsr
	)

Calculates the Hartree matrix in the atomic orbital basis, given a density matrix, in local arrays Calculates the values for single spin species present in given rho.

Parameters

v_fm	Hartree potential in atomic orbital basis - is overwritten by the updated potential
rho_fm	Density matrix corresponding to single spin species, in atomic orbital basis
int_3c	Previously allocated array (best to use create_hartree_ri_3c) for 3c integrals
v_dbcsr	Previously calculated 2c Coulomb repulsion between RI orbitals
n_RI	Number of RI basis orbitals
sizes_RI	Number of RI basis orbitals per atom
para_env	MPI Parallel environment (used for summation across ranks)
rho_dbcsr	Previously created dbcsr matrix, used as workspace
v_ao_dbcsr	Previously created dbcsr matrix, used as workspace

Author

Stepan Marek

Date

01.2025

Definition at line 1262 of file rt_bse.F.

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

• emd/rt_bse.F