Routines to calculate RI-RPA energy and Sigma correction to the RPA energies using the cubic spline based on eigen values of Q(w). More...

Functions/Subroutines
subroutine, public	rpa_sigma_create (rpa_sigma, sigma_param, fm_mat_q, unit_nr, para_env)
	... Collect the Q(w) (fm_mat_Q) matrix to create rpa_sigma a derived type variable. and write out the choosen parametrization for the cubic spline.

subroutine, public	rpa_sigma_matrix_spectral (rpa_sigma, fm_mat_q, wj, para_env_rpa)
	... Diagonalize and store the eigenvalues of fm_mat_Q in rpa_sigmasigma_eigenvalue.

subroutine, public	finalize_rpa_sigma (rpa_sigma, unit_nr, e_sigma_corr, para_env, do_minimax_quad)
	... Save the calculated value of E_c correction to the global variable and memory clean.

Detailed Description

Routines to calculate RI-RPA energy and Sigma correction to the RPA energies using the cubic spline based on eigen values of Q(w).

Function/Subroutine Documentation

subroutine, public rpa_sigma_functional::rpa_sigma_create	(	type(rpa_sigma_type), intent(out)	rpa_sigma,
		integer	sigma_param,
		type(cp_fm_type)	fm_mat_q,
		integer	unit_nr,
		class(mp_comm_type), intent(in)	para_env
	)

... Collect the Q(w) (fm_mat_Q) matrix to create rpa_sigma a derived type variable. and write out the choosen parametrization for the cubic spline.

Parameters

Definition at line 63 of file rpa_sigma_functional.F.

Here is the call graph for this function:

subroutine, public rpa_sigma_functional::rpa_sigma_matrix_spectral	(	type(rpa_sigma_type)	rpa_sigma,
		type(cp_fm_type)	fm_mat_q,
		real(kind=dp)	wj,
		type(mp_para_env_type), intent(in)	para_env_rpa
	)

... Diagonalize and store the eigenvalues of fm_mat_Q in rpa_sigmasigma_eigenvalue.

Parameters

Definition at line 133 of file rpa_sigma_functional.F.

Here is the call graph for this function:

subroutine, public rpa_sigma_functional::finalize_rpa_sigma	(	type(rpa_sigma_type), intent(inout)	rpa_sigma,
		integer	unit_nr,
		real(kind=dp), intent(out)	e_sigma_corr,
		type(mp_para_env_type), intent(in)	para_env,
		logical, intent(in)	do_minimax_quad
	)

... Save the calculated value of E_c correction to the global variable and memory clean.

Parameters

Definition at line 194 of file rpa_sigma_functional.F.