Routines to calculate and distribute 2c- and 3c- integrals for RI. More...

Functions/Subroutines
subroutine, public	mp2_ri_gpw_compute_in (bib_c, bib_c_gw, bib_c_bse_ij, bib_c_bse_ab, gd_array, gd_b_virtual, dimen_ri, dimen_ri_red, qs_env, para_env, para_env_sub, color_sub, cell, particle_set, atomic_kind_set, qs_kind_set, fm_matrix_pq, fm_matrix_l_kpoints, fm_matrix_minv_l_kpoints, fm_matrix_minv, fm_matrix_minv_vtrunc_minv, nmo, homo, mat_munu, sab_orb_sub, mo_coeff_o, mo_coeff_v, mo_coeff_all, mo_coeff_gw, mo_coeff_o_bse, mo_coeff_v_bse, eps_filter, unit_nr, mp2_memory, calc_pq_cond_num, calc_forces, blacs_env_sub, my_do_gw, do_bse, gd_b_all, starts_array_mc, ends_array_mc, starts_array_mc_block, ends_array_mc_block, gw_corr_lev_occ, gw_corr_lev_virt, bse_lev_virt, do_im_time, do_kpoints_cubic_rpa, kpoints, t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, ri_metric, gd_b_occ_bse, gd_b_virt_bse)
	with ri mp2 gpw
subroutine, public	compute_kpoints (qs_env, kpoints, unit_nr)
	...

Detailed Description

Routines to calculate and distribute 2c- and 3c- integrals for RI.

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

Function/Subroutine Documentation

◆ mp2_ri_gpw_compute_in()

subroutine, public mp2_integrals::mp2_ri_gpw_compute_in	(	type(three_dim_real_array), dimension(:), intent(out), allocatable	bib_c,
		type(three_dim_real_array), dimension(:), intent(out), allocatable	bib_c_gw,
		type(three_dim_real_array), dimension(:), intent(out), allocatable	bib_c_bse_ij,
		type(three_dim_real_array), dimension(:), intent(out), allocatable	bib_c_bse_ab,
		type(group_dist_d1_type), intent(out)	gd_array,
		type(group_dist_d1_type), dimension(:), intent(out), allocatable	gd_b_virtual,
		integer, intent(out)	dimen_ri,
		integer, intent(out)	dimen_ri_red,
		type(qs_environment_type), pointer	qs_env,
		type(mp_para_env_type), pointer	para_env,
		type(mp_para_env_type), pointer	para_env_sub,
		integer, intent(in)	color_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), intent(out)	fm_matrix_pq,
		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,
		integer, intent(in)	nmo,
		integer, dimension(:), intent(in)	homo,
		type(dbcsr_p_type), intent(inout)	mat_munu,
		type(neighbor_list_set_p_type), dimension(:), intent(in), pointer	sab_orb_sub,
		type(dbcsr_p_type), dimension(:), intent(in)	mo_coeff_o,
		type(dbcsr_p_type), dimension(:), intent(in)	mo_coeff_v,
		type(dbcsr_p_type), dimension(:), intent(in)	mo_coeff_all,
		type(dbcsr_p_type), dimension(:), intent(in)	mo_coeff_gw,
		type(dbcsr_p_type), dimension(:), intent(in)	mo_coeff_o_bse,
		type(dbcsr_p_type), dimension(:), intent(in)	mo_coeff_v_bse,
		real(kind=dp), intent(in)	eps_filter,
		integer, intent(in)	unit_nr,
		real(kind=dp), intent(in)	mp2_memory,
		logical, intent(in)	calc_pq_cond_num,
		logical, intent(in)	calc_forces,
		type(cp_blacs_env_type), pointer	blacs_env_sub,
		logical, intent(in)	my_do_gw,
		logical, intent(in)	do_bse,
		type(group_dist_d1_type), intent(out)	gd_b_all,
		integer, dimension(:), intent(out), allocatable	starts_array_mc,
		integer, dimension(:), intent(out), allocatable	ends_array_mc,
		integer, dimension(:), intent(out), allocatable	starts_array_mc_block,
		integer, dimension(:), intent(out), allocatable	ends_array_mc_block,
		integer, intent(in)	gw_corr_lev_occ,
		integer, intent(in)	gw_corr_lev_virt,
		integer, dimension(:), intent(in)	bse_lev_virt,
		logical, intent(in)	do_im_time,
		logical, intent(in)	do_kpoints_cubic_rpa,
		type(kpoint_type), pointer	kpoints,
		type(dbt_type), intent(out)	t_3c_m,
		type(dbt_type), dimension(:, :), intent(out), allocatable	t_3c_o,
		type(hfx_compression_type), dimension(:, :, :), intent(inout), allocatable	t_3c_o_compressed,
		type(block_ind_type), dimension(:, :, :), allocatable	t_3c_o_ind,
		type(libint_potential_type), intent(in)	ri_metric,
		type(group_dist_d1_type), dimension(:), intent(out), allocatable	gd_b_occ_bse,
		type(group_dist_d1_type), dimension(:), intent(out), allocatable	gd_b_virt_bse )

with ri mp2 gpw

Parameters

BIb_C	...
BIb_C_gw	...
BIb_C_bse_ij	...
BIb_C_bse_ab	...
gd_array	...
gd_B_virtual	...
dimen_RI	...
dimen_RI_red	...
qs_env	...
para_env	...
para_env_sub	...
color_sub	...
cell	...
particle_set	...
atomic_kind_set	...
qs_kind_set	...
fm_matrix_PQ	...
fm_matrix_L_kpoints	...
fm_matrix_Minv_L_kpoints	...
fm_matrix_Minv	...
fm_matrix_Minv_Vtrunc_Minv	...
nmo	...
homo	...
mat_munu	...
sab_orb_sub	...
mo_coeff_o	...
mo_coeff_v	...
mo_coeff_all	...
mo_coeff_gw	...
mo_coeff_o_bse	...
mo_coeff_v_bse	...
eps_filter	...
unit_nr	...
mp2_memory	...
calc_PQ_cond_num	...
calc_forces	...
blacs_env_sub	...
my_do_gw	...
do_bse	...
gd_B_all	...
starts_array_mc	...
ends_array_mc	...
starts_array_mc_block	...
ends_array_mc_block	...
gw_corr_lev_occ	...
gw_corr_lev_virt	...
bse_lev_virt	...
do_im_time	...
do_kpoints_cubic_RPA	...
kpoints	...
t_3c_M	...
t_3c_O	...
t_3c_O_compressed	...
t_3c_O_ind	...
ri_metric	...
gd_B_occ_bse	...
gd_B_virt_bse	...

Author: Mauro Del Ben

Definition at line 185 of file mp2_integrals.F.

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◆ compute_kpoints()

subroutine, public mp2_integrals::compute_kpoints	(	type(qs_environment_type), pointer	qs_env,
		type(kpoint_type), pointer	kpoints,
		integer	unit_nr )

...