mp2_ri_2c Module Reference

Framework for 2c-integrals for RI. More...

Functions/Subroutines
subroutine, public	get_2c_integrals (qs_env, eri_method, eri_param, para_env, para_env_sub, mp2_memory, my_lrows, my_vrows, fm_matrix_pq, ngroup, color_sub, dimen_ri, dimen_ri_red, kpoints, my_group_l_size, my_group_l_start, my_group_l_end, gd_array, calc_pq_cond_num, do_svd, eps_svd, potential, ri_metric, fm_matrix_l_kpoints, fm_matrix_minv_l_kpoints, fm_matrix_minv, fm_matrix_minv_vtrunc_minv, do_im_time, do_kpoints, mp2_eps_pgf_orb_s, qs_kind_set, sab_orb_sub, calc_forces, unit_nr)
	...
subroutine, public	ri_2c_integral_mat (qs_env, fm_matrix_minv_l_kpoints, fm_matrix_l, dimen_ri, ri_metric, do_kpoints, kpoints, put_mat_ks_env, regularization_ri, ikp_ext, do_build_cell_index)
	...
subroutine, public	inversion_of_m_and_mult_with_chol_dec_of_v (fm_matrix_minv_l_kpoints, fm_matrix_l_kpoints, dimen_ri, kpoints, eps_eigval_s)
	...
subroutine, public	trunc_coulomb_for_exchange (qs_env, trunc_coulomb, rel_cutoff_trunc_coulomb_ri_x, cell_grid, do_bvk_cell)
	...

Detailed Description

Framework for 2c-integrals for RI.

History

06.2012 created [Mauro Del Ben] 03.2019 separated from mp2_ri_gpw [Frederick Stein]

Function/Subroutine Documentation

get_2c_integrals()

subroutine, public mp2_ri_2c::get_2c_integrals	(	type(qs_environment_type), pointer	qs_env,
		integer, intent(in)	eri_method,
		type(cp_eri_mme_param), pointer	eri_param,
		type(mp_para_env_type), pointer	para_env,
		type(mp_para_env_type), pointer	para_env_sub,
		real(kind=dp), intent(in)	mp2_memory,
		real(kind=dp), dimension(:, :), intent(out), allocatable	my_lrows,
		real(kind=dp), dimension(:, :), intent(out), allocatable	my_vrows,
		type(cp_fm_type), intent(out)	fm_matrix_pq,
		integer, intent(in)	ngroup,
		integer, intent(in)	color_sub,
		integer, intent(out)	dimen_ri,
		integer, intent(out)	dimen_ri_red,
		type(kpoint_type), pointer	kpoints,
		integer, intent(out)	my_group_l_size,
		integer, intent(out)	my_group_l_start,
		integer, intent(out)	my_group_l_end,
		type(group_dist_d1_type), intent(out)	gd_array,
		logical, intent(in)	calc_pq_cond_num,
		logical, intent(in)	do_svd,
		real(kind=dp), intent(in)	eps_svd,
		type(libint_potential_type)	potential,
		type(libint_potential_type)	ri_metric,
		type(cp_fm_type), dimension(:, :), allocatable	fm_matrix_l_kpoints,
		type(cp_fm_type), dimension(:, :), allocatable	fm_matrix_minv_l_kpoints,
		type(cp_fm_type), dimension(:, :), allocatable	fm_matrix_minv,
		type(cp_fm_type), dimension(:, :), allocatable	fm_matrix_minv_vtrunc_minv,
		logical, intent(in)	do_im_time,
		logical, intent(in)	do_kpoints,
		real(kind=dp), intent(in)	mp2_eps_pgf_orb_s,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(neighbor_list_set_p_type), dimension(:), pointer	sab_orb_sub,
		logical, intent(in)	calc_forces,
		integer, intent(in)	unit_nr
	)

...

Parameters

qs_env	...
eri_method	...
eri_param	...
para_env	...
para_env_sub	...
mp2_memory	...
my_Lrows	...
my_Vrows	...
fm_matrix_PQ	...
ngroup	...
color_sub	...
dimen_RI	...
dimen_RI_red	reduced RI dimension, needed if we perform SVD instead of Cholesky
kpoints	...
my_group_L_size	...
my_group_L_start	...
my_group_L_end	...
gd_array	...
calc_PQ_cond_num	...
do_svd	...
eps_svd	...
potential	...
ri_metric	...
fm_matrix_L_kpoints	...
fm_matrix_Minv_L_kpoints	...
fm_matrix_Minv	...
fm_matrix_Minv_Vtrunc_Minv	...
do_im_time	...
do_kpoints	...
mp2_eps_pgf_orb_S	...
qs_kind_set	...
sab_orb_sub	...
calc_forces	...
unit_nr	...

Definition at line 157 of file mp2_ri_2c.F.

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ri_2c_integral_mat()

subroutine, public mp2_ri_2c::ri_2c_integral_mat	(	type(qs_environment_type), pointer	qs_env,
		type(cp_fm_type), dimension(:, :), allocatable	fm_matrix_minv_l_kpoints,
		type(cp_fm_type), intent(in)	fm_matrix_l,
		integer, intent(in)	dimen_ri,
		type(libint_potential_type)	ri_metric,
		logical, intent(in)	do_kpoints,
		type(kpoint_type), optional, pointer	kpoints,
		logical, optional	put_mat_ks_env,
		real(kind=dp), optional	regularization_ri,
		integer, optional	ikp_ext,
		logical, optional	do_build_cell_index
	)

...

Parameters

qs_env	...
fm_matrix_Minv_L_kpoints	...
fm_matrix_L	...
dimen_RI	...
ri_metric	...
do_kpoints	...
kpoints	...
put_mat_KS_env	...
regularization_RI	...
ikp_ext	...
do_build_cell_index	...

Definition at line 558 of file mp2_ri_2c.F.

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inversion_of_m_and_mult_with_chol_dec_of_v()

subroutine, public mp2_ri_2c::inversion_of_m_and_mult_with_chol_dec_of_v	(	type(cp_fm_type), dimension(:, :), intent(in)	fm_matrix_minv_l_kpoints,
		type(cp_fm_type), dimension(:, :), intent(in)	fm_matrix_l_kpoints,
		integer, intent(in)	dimen_ri,
		type(kpoint_type), pointer	kpoints,
		real(kind=dp), intent(in)	eps_eigval_s
	)

...

Parameters

fm_matrix_Minv_L_kpoints	...
fm_matrix_L_kpoints	...
dimen_RI	...
kpoints	...
eps_eigval_S	...

Definition at line 1477 of file mp2_ri_2c.F.

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trunc_coulomb_for_exchange()

subroutine, public mp2_ri_2c::trunc_coulomb_for_exchange	(	type(qs_environment_type), pointer	qs_env,
		type(libint_potential_type), optional	trunc_coulomb,
		real(kind=dp), optional	rel_cutoff_trunc_coulomb_ri_x,
		integer, dimension(3), optional	cell_grid,
		logical, optional	do_bvk_cell
	)

...

Parameters

qs_env	...
trunc_coulomb	...
rel_cutoff_trunc_coulomb_ri_x	...
cell_grid	...
do_BvK_cell	...

Definition at line 1611 of file mp2_ri_2c.F.

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