mp2_ri_libint Module Reference

Routines to calculate the 3 and 2 center ERI's needed in the RI approximation using libint. More...

Functions/Subroutines
subroutine, public	libint_ri_mp2 (dimen, ri_dimen, occupied, natom, mp2_biel, mp2_env, c, kind_of, ri_basis_parameter, ri_basis_info, basis_s0, ri_index_table, qs_env, para_env, lai)
	...
subroutine, public	read_ri_basis_set (qs_env, ri_basis_parameter, ri_basis_info, natom, nkind, kind_of, ri_index_table, ri_dimen, basis_s0)
	Read the auxiliary basis set for RI approxiamtion.
subroutine, public	release_ri_basis_set (ri_basis_parameter, basis_s0)
	Release the auxiliary basis set for RI approxiamtion (to be used only in the case of basis optimization)
subroutine, public	prepare_integral_calc (cell, qs_env, mp2_env, para_env, mp2_potential_parameter, actual_x_data, do_periodic, basis_parameter, max_set, particle_set, natom, kind_of, nsgf_max, primitive_integrals, ee_work, ee_work2, ee_buffer1, ee_buffer2, ee_primitives_tmp, nspins, max_contraction, max_pgf, pgf_list_ij, pgf_list_kl, pgf_product_list, nimages, eps_schwarz, log10_eps_schwarz, private_lib, p_work, screen_coeffs_set, screen_coeffs_kind, screen_coeffs_pgf, radii_pgf, ri_basis_parameter, ri_basis_info)
	...

Detailed Description

Routines to calculate the 3 and 2 center ERI's needed in the RI approximation using libint.

History

08.2013 created [Mauro Del Ben]

Author

Mauro Del Ben

Function/Subroutine Documentation

libint_ri_mp2()

subroutine, public mp2_ri_libint::libint_ri_mp2	(	integer	dimen,
		integer	ri_dimen,
		integer	occupied,
		integer	natom,
		type(mp2_biel_type)	mp2_biel,
		type(mp2_type)	mp2_env,
		real(kind=dp), dimension(dimen, dimen)	c,
		integer, dimension(:)	kind_of,
		type(hfx_basis_type), dimension(:), pointer	ri_basis_parameter,
		type(hfx_basis_info_type)	ri_basis_info,
		type(hfx_basis_type), dimension(:), pointer	basis_s0,
		integer, dimension(:, :), allocatable	ri_index_table,
		type(qs_environment_type), pointer	qs_env,
		type(mp_para_env_type), pointer	para_env,
		real(kind=dp), dimension(:, :, :), allocatable	lai
	)

...

Parameters

dimen	...
RI_dimen	...
occupied	...
natom	...
mp2_biel	...
mp2_env	...
C	...
kind_of	...
RI_basis_parameter	...
RI_basis_info	...
basis_S0	...
RI_index_table	...
qs_env	...
para_env	...
Lai	...

Definition at line 99 of file mp2_ri_libint.F.

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read_ri_basis_set()

subroutine, public mp2_ri_libint::read_ri_basis_set	(	type(qs_environment_type), pointer	qs_env,
		type(hfx_basis_type), dimension(:), pointer	ri_basis_parameter,
		type(hfx_basis_info_type)	ri_basis_info,
		integer	natom,
		integer	nkind,
		integer, dimension(:)	kind_of,
		integer, dimension(:, :), allocatable	ri_index_table,
		integer	ri_dimen,
		type(hfx_basis_type), dimension(:), pointer	basis_s0
	)

Read the auxiliary basis set for RI approxiamtion.

Parameters

qs_env	...
RI_basis_parameter	...
RI_basis_info	...
natom	...
nkind	...
kind_of	...
RI_index_table	...
RI_dimen	...
basis_S0	...

History

08.2013 created [Mauro Del Ben]

Author

Mauro Del Ben

Definition at line 156 of file mp2_ri_libint.F.

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release_ri_basis_set()

subroutine, public mp2_ri_libint::release_ri_basis_set	(	type(hfx_basis_type), dimension(:), pointer	ri_basis_parameter,
		type(hfx_basis_type), dimension(:), pointer	basis_s0
	)

Release the auxiliary basis set for RI approxiamtion (to be used only in the case of basis optimization)

Parameters

RI_basis_parameter	...
basis_S0	...

History

08.2013 created [Mauro Del Ben]

Author

Mauro Del Ben

Definition at line 353 of file mp2_ri_libint.F.

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prepare_integral_calc()

subroutine, public mp2_ri_libint::prepare_integral_calc	(	type(cell_type), pointer	cell,
		type(qs_environment_type), intent(in), pointer	qs_env,
		type(mp2_type), intent(inout)	mp2_env,
		type(mp_para_env_type), intent(in)	para_env,
		type(hfx_potential_type), intent(out)	mp2_potential_parameter,
		type(hfx_type), pointer	actual_x_data,
		logical, intent(out)	do_periodic,
		type(hfx_basis_type), dimension(:), pointer	basis_parameter,
		integer, intent(out)	max_set,
		type(particle_type), dimension(:), pointer	particle_set,
		integer, intent(out)	natom,
		integer, dimension(:), intent(out), allocatable	kind_of,
		integer, intent(out)	nsgf_max,
		real(kind=dp), dimension(:), intent(out), allocatable	primitive_integrals,
		real(kind=dp), dimension(:), intent(out), allocatable	ee_work,
		real(kind=dp), dimension(:), intent(out), allocatable	ee_work2,
		real(kind=dp), dimension(:), intent(out), allocatable	ee_buffer1,
		real(kind=dp), dimension(:), intent(out), allocatable	ee_buffer2,
		real(kind=dp), dimension(:), intent(out), allocatable	ee_primitives_tmp,
		integer, intent(out)	nspins,
		real(kind=dp), dimension(:, :), intent(out), allocatable	max_contraction,
		integer, intent(out)	max_pgf,
		type(hfx_pgf_list), dimension(:), intent(out), allocatable	pgf_list_ij,
		type(hfx_pgf_list), dimension(:), intent(out), allocatable	pgf_list_kl,
		type(hfx_pgf_product_list), dimension(:), intent(out), allocatable	pgf_product_list,
		integer, dimension(:), intent(out), allocatable	nimages,
		real(kind=dp), intent(out)	eps_schwarz,
		real(kind=dp), intent(out)	log10_eps_schwarz,
		type(cp_libint_t), intent(out)	private_lib,
		real(kind=dp), dimension(:), pointer	p_work,
		type(hfx_screen_coeff_type), dimension(:, :, :, :), pointer	screen_coeffs_set,
		type(hfx_screen_coeff_type), dimension(:, :), pointer	screen_coeffs_kind,
		type(hfx_screen_coeff_type), dimension(:, :, :, :, :, :), pointer	screen_coeffs_pgf,
		type(hfx_screen_coeff_type), dimension(:, :, :, :, :, :), pointer	radii_pgf,
		type(hfx_basis_type), dimension(:), optional, pointer	ri_basis_parameter,
		type(hfx_basis_info_type), intent(in), optional	ri_basis_info
	)

...

Parameters

cell	...
qs_env	...
mp2_env	...
para_env	...
mp2_potential_parameter	...
actual_x_data	...
do_periodic	...
basis_parameter	...
max_set	...
particle_set	...
natom	...
kind_of	...
nsgf_max	...
primitive_integrals	...
ee_work	...
ee_work2	...
ee_buffer1	...
ee_buffer2	...
ee_primitives_tmp	...
nspins	...
max_contraction	...
max_pgf	...
pgf_list_ij	...
pgf_list_kl	...
pgf_product_list	...
nimages	...
eps_schwarz	...
log10_eps_schwarz	...
private_lib	...
p_work	...
screen_coeffs_set	...
screen_coeffs_kind	...
screen_coeffs_pgf	...
radii_pgf	...
RI_basis_parameter	...
RI_basis_info	...

Definition at line 988 of file mp2_ri_libint.F.

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