Routines for calculating RI-MP2 gradients. More...

Functions/Subroutines
subroutine, public	complete_gamma (mp2_env, b_ia_q, dimen_ri, homo, virtual, para_env, para_env_sub, my_group_l_size, my_group_l_start, my_group_l_end, my_b_size, my_b_virtual_start, gd_b_virtual, kspin)
	complete the calculation of the Gamma matrices

Detailed Description

Routines for calculating RI-MP2 gradients.

Function/Subroutine Documentation

subroutine, public mp2_ri_grad_util::complete_gamma	(	type(mp2_type)	mp2_env,
		real(kind=dp), dimension(:, :, :), intent(inout), allocatable	b_ia_q,
		integer, intent(in)	dimen_ri,
		integer, intent(in)	homo,
		integer, intent(in)	virtual,
		type(mp_para_env_type), intent(in), pointer	para_env,
		type(mp_para_env_type), intent(in), pointer	para_env_sub,
		integer, intent(in)	my_group_l_size,
		integer, intent(in)	my_group_l_start,
		integer, intent(in)	my_group_l_end,
		integer, intent(in)	my_b_size,
		integer, intent(in)	my_b_virtual_start,
		type(group_dist_d1_type), intent(in)	gd_b_virtual,
		integer, intent(in)	kspin )

complete the calculation of the Gamma matrices

Parameters

Definition at line 68 of file mp2_ri_grad_util.F.

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