rpa_gw_im_time_util::build_ao_propagator Interface Reference

Public Member Functions
subroutine	build_ao_propagator_fm (coefficients, column_factors, first_mo, work, propagator)
	Builds G = X X^T, where X is the selected, column-scaled MO window. Only the selected workspace columns are overwritten; coefficients are unchanged.
subroutine	build_ao_propagator_cfm (coefficients, column_factors, first_mo, work, propagator)
	Builds G = X X^H, where X is the selected, column-scaled MO window. Only the selected workspace columns are overwritten; coefficients are unchanged.

Detailed Description

Definition at line 80 of file rpa_gw_im_time_util.F.

Member Function/Subroutine Documentation

build_ao_propagator_fm()

subroutine rpa_gw_im_time_util::build_ao_propagator::build_ao_propagator_fm	(	type(cp_fm_type), intent(in)	coefficients,
		real(kind=dp), dimension(:), intent(in)	column_factors,
		integer, intent(in)	first_mo,
		type(cp_fm_type), intent(inout)	work,
		type(cp_fm_type), intent(inout)	propagator )

Builds G = X X^T, where X is the selected, column-scaled MO window. Only the selected workspace columns are overwritten; coefficients are unchanged.

Parameters

coefficients	AO-by-MO coefficient matrix
column_factors	factors for consecutive MOs starting at first_mo
first_mo	first global MO column in the window
work	coefficient workspace with the same shape and distribution as coefficients
propagator	AO-by-AO output matrix

Definition at line 95 of file rpa_gw_im_time_util.F.

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build_ao_propagator_cfm()

subroutine rpa_gw_im_time_util::build_ao_propagator::build_ao_propagator_cfm	(	type(cp_cfm_type), intent(in)	coefficients,
		real(kind=dp), dimension(:), intent(in)	column_factors,
		integer, intent(in)	first_mo,
		type(cp_cfm_type), intent(inout)	work,
		type(cp_cfm_type), intent(inout)	propagator )

Builds G = X X^H, where X is the selected, column-scaled MO window. Only the selected workspace columns are overwritten; coefficients are unchanged.

Parameters

coefficients	complex AO-by-MO coefficient matrix
column_factors	real factors for consecutive MOs starting at first_mo
first_mo	first global MO column in the window
work	coefficient workspace with the same shape and distribution as coefficients
propagator	complex AO-by-AO output matrix

Definition at line 127 of file rpa_gw_im_time_util.F.

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

• rpa_gw_im_time_util.F