Routines to calculate RI-GPW-MP2 energy using pw. More...

Functions/Subroutines
subroutine, public	mp2_ri_gpw_compute_en (emp2_cou, emp2_ex, emp2_s, emp2_t, bib_c, mp2_env, para_env, para_env_sub, color_sub, gd_array, gd_b_virtual, eigenval, nmo, homo, dimen_ri, unit_nr, calc_forces, calc_ex)
	...

Detailed Description

Routines to calculate RI-GPW-MP2 energy using pw.

History: 06.2012 created [Mauro Del Ben] 03.2019 Refactored from mp2_ri_gpw [Frederick Stein]

Function/Subroutine Documentation

subroutine, public mp2_ri_gpw::mp2_ri_gpw_compute_en	(	real(kind=dp), intent(inout)	emp2_cou,
		real(kind=dp), intent(inout)	emp2_ex,
		real(kind=dp), intent(inout)	emp2_s,
		real(kind=dp), intent(inout)	emp2_t,
		type(three_dim_real_array), dimension(:), intent(inout)	bib_c,
		type(mp2_type)	mp2_env,
		type(mp_para_env_type), intent(in), pointer	para_env,
		type(mp_para_env_type), intent(in), pointer	para_env_sub,
		integer, intent(in)	color_sub,
		type(group_dist_d1_type), intent(inout)	gd_array,
		type(group_dist_d1_type), dimension(size(homo)), intent(inout)	gd_b_virtual,
		real(kind=dp), dimension(:, :), intent(in)	eigenval,
		integer, intent(in)	nmo,
		integer, dimension(:), intent(in)	homo,
		integer, intent(in)	dimen_ri,
		integer, intent(in)	unit_nr,
		logical, intent(in)	calc_forces,
		logical, intent(in)	calc_ex
	)

...

Parameters

Definition at line 78 of file mp2_ri_gpw.F.

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