mp2_laplace Module Reference

Routines to calculate MP2 energy with laplace approach. More...

Functions/Subroutines
subroutine, public	calc_fm_mat_s_laplace (fm_mat_s, homo, virtual, eigenval, dajquad)
	...
subroutine, public	sos_mp2_postprocessing (fm_mat_q, erpa, tau_wjquad)
	...

Detailed Description

Routines to calculate MP2 energy with laplace approach.

History

11.2012 created [Mauro Del Ben]

Function/Subroutine Documentation

calc_fm_mat_s_laplace()

subroutine, public mp2_laplace::calc_fm_mat_s_laplace	(	type(cp_fm_type), intent(in)	fm_mat_s,
		integer, intent(in)	homo,
		integer, intent(in)	virtual,
		real(kind=dp), dimension(:), intent(in)	eigenval,
		real(kind=dp), intent(in)	dajquad
	)

...

Parameters

fm_mat_S	...
homo	...
virtual	...
Eigenval	...
dajquad	...

Definition at line 38 of file mp2_laplace.F.

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sos_mp2_postprocessing()

subroutine, public mp2_laplace::sos_mp2_postprocessing	(	type(cp_fm_type), dimension(:), intent(in)	fm_mat_q,
		real(kind=dp), intent(inout)	erpa,
		real(kind=dp), intent(in)	tau_wjquad
	)

...

Parameters

fm_mat_Q	...
Erpa	...
tau_wjquad	...

Definition at line 80 of file mp2_laplace.F.

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