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

Functions/Subroutines
subroutine, public	calc_ri_mp2_nonsep (qs_env, mp2_env, para_env, para_env_sub, cell, particle_set, atomic_kind_set, qs_kind_set, mo_coeff, nmo, homo, dimen_ri, eigenval, my_group_l_start, my_group_l_end, my_group_l_size, sab_orb_sub, mat_munu, blacs_env_sub)
	Calculate the non-separable part of the gradients and update the Lagrangian.

Detailed Description

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

Function/Subroutine Documentation

subroutine, public mp2_ri_grad::calc_ri_mp2_nonsep	(	type(qs_environment_type), pointer	qs_env,
		type(mp2_type)	mp2_env,
		type(mp_para_env_type), pointer	para_env,
		type(mp_para_env_type), pointer	para_env_sub,
		type(cell_type), pointer	cell,
		type(particle_type), dimension(:), pointer	particle_set,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(cp_fm_type), dimension(:), intent(in)	mo_coeff,
		integer, intent(in)	nmo,
		integer, dimension(:), intent(in)	homo,
		integer, intent(in)	dimen_ri,
		real(kind=dp), dimension(:, :), intent(in)	eigenval,
		integer, intent(in)	my_group_l_start,
		integer, intent(in)	my_group_l_end,
		integer, intent(in)	my_group_l_size,
		type(neighbor_list_set_p_type), dimension(:), pointer	sab_orb_sub,
		type(dbcsr_p_type), intent(inout)	mat_munu,
		type(cp_blacs_env_type), pointer	blacs_env_sub
	)

Calculate the non-separable part of the gradients and update the Lagrangian.

Parameters

Definition at line 112 of file mp2_ri_grad.F.

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