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)
	... More...

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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